diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..99956fdc --- /dev/null +++ b/.gitattributes @@ -0,0 +1,5 @@ +*.irp.f linguist-language=IRPF90 +*.f linguist-language=Fortran +*.ml linguist-language=Ocaml +*.sh linguist-language=Bash +*.py linguist-language=Python diff --git a/.gitignore b/.gitignore new file mode 100644 index 00000000..096e385b --- /dev/null +++ b/.gitignore @@ -0,0 +1,11 @@ +config/ifort.cfg +quantum_package_static.tar.gz +build.ninja +.ninja_log +.ninja_deps +bin/ +lib/ +config/qp_create_ninja.pickle +src/*/.gitignore +ezfio_interface.irp.f +share diff --git a/.travis.yml b/.travis.yml new file mode 100644 index 00000000..90de546d --- /dev/null +++ b/.travis.yml @@ -0,0 +1,39 @@ +#sudo: true +#before_script: +# - sudo apt-get update -q +# - sudo apt-get remove curl +# - sudo apt-get remove zlib1g-dev +# - sudo apt-get install autoconf +# - sudo rm /usr/local/bin/bats + +os: linux + +dist: trusty + +sudo: false + +compiler: gfortran + +addons: + apt: + packages: + - gfortran + - gcc + - liblapack-dev + - libblas-dev + +env: + - OPAMROOT=$HOME/.opam + +cache: + directories: + - $HOME/.opam/ + +language: python +python: + - "2.7" + +script: + - ./configure --install all --config ./config/travis.cfg + - source ./quantum_package.rc ; ninja -j 1 -v + - source ./quantum_package.rc ; qp_test -a diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..9cd186d2 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,32 @@ +# YAML 1.2 +# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/) +cff-version: 1.0.3 +message: If you use this software, please cite it using these metadata. +title: Quantum Package +doi: 10.5281/zenodo.825872 +authors: +- given-names: Anthony + family-names: Scemama + affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS +- given-names: Yann + family-names: Garniron + affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS +- given-names: Michel + family-names: Caffarel + affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS +- given-names: Thomas + family-names: Applencourt + affiliation: Argonne National Lab +- given-names: Kevin + family-names: Gasperich + affiliation: Argonne National Lab +- given-names: Anouar + family-names: Benali + affiliation: Argonne National Lab +- given-names: Emmanuel + family-names: Giner + affiliation: Laboratoire de Chimie Theorique / CNRS +version: '2.0' +date-released: 2019-02-11 +repository-code: https://github.com/QuantumPackage/qp2 +license: AGPL-3.0-or-later diff --git a/GITHUB.md b/GITHUB.md new file mode 100644 index 00000000..032bc668 --- /dev/null +++ b/GITHUB.md @@ -0,0 +1,32 @@ +GitHub Branches +=============== + +master + The current up-to-date working branch, that users download It should + only contain the latest release and bug fixes. + +documentation + It is a fork of the *master* branch, but with the `/docs` directory + containing the sources built properly for the ReadTheDocs website + documentation. + +develop + It is a fork of the *master* branch with new developments that will be + merged in the *master* branch for the next release. + +gh-pages + This is an independent branch, containing only the web site of QP2. + + +# How to make a bug fix + +[git-flow](https://nvie.com/posts/a-successful-git-branching-model) +should be used: + +[![git-flow]](https://nvie.com/img/git-model@2x.png) + +For each bug fix, create a new branch. Then, when the bug is fixed and +the test are all OK, merge (squash) the bug fix commits in both the +*master* and the *develop* branches. + + diff --git a/INSTALL.rst b/INSTALL.rst new file mode 100644 index 00000000..1796a332 --- /dev/null +++ b/INSTALL.rst @@ -0,0 +1,289 @@ +============ +Installation +============ + +The |qp| can be downloaded on GitHub as an `archive +`_ or as a `git +repository `_. + +.. code:: bash + + git clone https://github.com/LCPQ/quantum_package + + +Before anything, go into your :file:`quantum_package` directory and run + +.. code:: bash + + ./configure + + +This script will create the :file:`quantum_package.rc` bash script, which +sets all the environment variables required for the normal operation of the +*Quantum Package*. + +Running this script will also tell you which external dependencies are missing +and need to be installed. + +When all dependencies have been installed, ( the :command:`configure` will tell you) +source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|. + + +Requirements +============ + +- Linux OS +- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran +- `GNU make`_ +- `Autoconf`_ +- `Python`_ > 2.6 +- |IRPF90| : Fortran code generator +- |EZFIO| : Easy Fortran Input/Output library generator +- |BLAS| and |LAPACK| +- `Zlib`_ +- `GNU Patch`_ +- |ZeroMQ| : networking library +- |OCaml| compiler with |OPAM| package manager +- |Ninja| : a parallel build system + + +When all the dependencies have been installed, go into the :file:`config` +directory, and copy the configuration file that corresponds to your +architecture. Modify it if needed, and run :command:`configure` with +:option:`configure -c`. + +.. code:: bash + + cp ./config/gfortran.example config/gfortran.cfg + ./configure -c config/gfortran.cfg + + +.. note:: + + The ``popcnt`` instruction accelerates *a lot* the programs, so the + SSE4.2, AVX or AVX2 instruction sets should be enabled in the + configuration file if possible. + + +Help for installing external dependencies +========================================= + +Using the :command:`configure` executable +----------------------------------------- + +The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|. +The command is to be used as follows: + +.. code:: bash + + ./configure --install + +The following packages are supported by the :command:`configure` installer: + +* ninja +* irpf90 +* zeromq +* f77zmq +* ocaml ( :math:`\approx` 10 minutes) +* ezfio +* docopt +* resultsFile +* bats + +Example: + +.. code:: bash + + ./configure -i ezfio + +.. note:: + + When installing the ocaml package, you will be asked the location of where it should be installed. + A safe option is to enter the path proposed by the |QP|: + + QP>> Please install it here: /your_quantum_package_directory/bin + + So just enter the proposition of the |QP| and press enter. + + +If the :command:`configure` executable fails to install a specific dependency +----------------------------------------------------------------------------- + +If the :command:`configure` executable does not succeed to install a specific dependency, +there are some proposition of how to download and install the minimal dependencies to compile and use the |QP| + + +Before doing anything below, try to install the packages with your package manager +(:command:`apt`, :command:`yum`, etc) + + +Ninja +----- + +*Ninja* is a build system (like GNU make), with a focus on speed. + +* Download the latest binary version of Ninja + here : ``_ + +* Unzip the ninja-linux.zip file, and move the ninja binary into + the :file:`${QP_ROOT}/bin` directory. + + + +IRPF90 +------ + +*IRPF90* is a Fortran code generator for programming using the Implicit Reference +to Parameters (IRP) method. + +* Download the latest version of IRPF90 + here : ``_ and move + the downloaded archive in the :file:`${QP_ROOT}/external` directory + +* Extract the archive and go into the :file:`irpf90-*` directory to run + :command:`make` + +.. note:: + + The :envvar:`IRPF90_PATH` variable may need to be updated in the configuration + file :file:`${QP_ROOT}/etc/irpf90.rc`. + + + +ZeroMQ and its Fortran binding +------------------------------ + +*ZeroMQ* is a high-performance asynchronous messaging library. + +* Download the latest stable version of ZeroMQ + here : ``_ and move the + downloaded archive in the :file:`${QP_ROOT}/external` directory + +* Extract the archive, go into the :file:`zeromq-*` directory and run + the following commands + +.. code:: bash + + ./configure --prefix="${QP_ROOT}" --without-libsodium + make + make install + + +* Download the Fortran binding + here : ``_ and move + the downloaded archive in the :file:`${QP_ROOT}/external` directory + +* Extract the archive, go into the :file:`f77_zmq-*` directory and run + the following commands + +.. code:: bash + + export ZMQ_H=${QP_ROOT}/include/zmq.h + make + cp libf77zmq.a ${QP_ROOT}/lib + cp libf77zmq.so ${QP_ROOT}/lib + + +* Copy the :file:`f77_zmq_free.h` file in the ``ZMQ`` module as follows: + +.. code:: bash + + cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h + + +Zlib +---- + +*Zlib* is the compression library used by *gzip*. + +* Download the latest version of Zlib here: + ``_ + and move it in the :file:`${QP_ROOT}/external` directory + +* Extract the archive, go into the :file:`zlib-*` directory and run + the following commands + + +.. code:: bash + + ./configure --prefix=${QP_ROOT} + make + make install + + + +OCaml +----- + +*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety. + +* Download the installer of the OPAM package manager here : + ``_ + and move it in the :file:`${QP_ROOT}/external` directory + +* If you use OCaml only with the |qp|, you can install the OPAM directory + containing the compiler and all the installed libraries in the + :file:`${QP_ROOT}/external` directory as + + .. code:: bash + + export OPAMROOT=${QP_ROOT}/external/opam + + +* Run the installer + + .. code:: bash + + echo ${QP_ROOT}/bin + ${QP_ROOT}/external/opam_installer.sh --no-backup --fresh + + You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin` + directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and + use it as an answer to where :command:`opam` should be installed. + + +* Install the OCaml compiler + + .. code:: bash + + opam init --disable-sandboxing --comp=4.07.0 + eval `${QP_ROOT}/bin/opam env` + +* Install the required external OCaml libraries + + .. code:: bash + + opam install ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt + + +EZFIO +----- + +*EZFIO* is the Easy Fortran Input/Output library generator. + +* Download EZFIO here : ``_ and move + the downloaded archive in the :file:`${QP_ROOT}/external` directory + +* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio` + + +Docopt +------ + +*Docopt* is a Python package defining a command-line interface description language. + +If you have *pip* for Python2, you can do + +.. code:: bash + + pip2 install --user docopt + +Otherwise, + +* Download the archive here : ``_ + +* Extract the archive + +* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory + + diff --git a/LICENSE b/LICENSE index 0ad25db4..ca6a2809 100644 --- a/LICENSE +++ b/LICENSE @@ -629,12 +629,12 @@ to attach them to the start of each source file to most effectively state the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. - - Copyright (C) + Quantum Package + Copyright (C) 2019 Anthony Scemama, Emmanuel Giner This program is free software: you can redistribute it and/or modify - it under the terms of the GNU Affero General Public License as published - by the Free Software Foundation, either version 3 of the License, or + it under the terms of the GNU Affero General Public License as published by + the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, diff --git a/Makefile b/Makefile new file mode 100644 index 00000000..0be38b3c --- /dev/null +++ b/Makefile @@ -0,0 +1,5 @@ +default: build.ninja + bash -c "source quantum_package.rc ; ninja" + +build.ninja: + @bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more diff --git a/README.md b/README.md new file mode 100644 index 00000000..cd0bd146 --- /dev/null +++ b/README.md @@ -0,0 +1,26 @@ +# Quantum Package + +A programming environment for wave function methods + +![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png) + +# Getting started + +* [Visit the web site](https://quantumpackage.github.io/qp2) +* [Download the latest release](http://github.com/QuantumPackage/qp2/releases) +* [Read the documentation](https://quantum-package-scemamamaster.readthedocs.io/) **TODO** + +# Build status + +* Master: [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2) +* Development branch : [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2) + + +# Credits + +* [CNRS](http://www.cnrs.fr) +* [Laboratoire de Chimie et Physique Quantiques](http://lcpq.ups-tlse.fr) +* [Laboratoire de Chimie Théorique](http://www.lct.jussieu.fr) +* [Argonne Leadership Computing Facility](http://alcf.anl.gov) +* [CALMIP](https://www.calmip.univ-toulouse.fr) + diff --git a/REPLACE b/REPLACE new file mode 100644 index 00000000..b23f324c --- /dev/null +++ b/REPLACE @@ -0,0 +1,185 @@ +# This file contains all the renamings that occured between qp1 and qp2. + +qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals +qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals +qp_name mo_kinetic_integral --rename=mo_kinetic_integrals +qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals" +qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals" +qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals" +qp_name ao_mono_elec_integral --rename="ao_one_e_integrals" +qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals" +qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals" +qp_name io_mo_integrals --rename="io_mo_two_e_integrals" +qp_name io_ao_integrals --rename="io_ao_two_e_integrals" +qp_name read_ao_integrals --rename="read_ao_two_e_integrals" +qp_name read_mo_integrals --rename="read_mo_two_e_integrals" +qp_name write_mo_integrals --rename="write_mo_two_e_integrals" +qp_name write_ao_integrals --rename="write_ao_two_e_integrals" +qp_name ao_two_e_integrals --rename="ao_two_e_ints" +qp_name mo_two_e_integrals --rename="mo_two_e_ints" +qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints" +qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints" +qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name mo_tot_num -r mo_num +qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num +qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num +qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf +qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf +qp_name disk_access_ao_integrals_erf io_ao_integrals_erf +qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf +qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf +qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf +qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf +qp_name ao_integrals_n_e +qp_name ao_nucl_elec_interals -r ao_integrals_n_e +qp_name ao_nucl_elec_integrals -r ao_integrals_n_e +qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom +qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy +qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy +qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy +qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy +qp_name disk_access_ao_integrals_erf +qp_name mo_bielec_integral_jj +qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj +qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti +qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao +qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao +qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao +qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao +qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao +qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map +qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map +qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map +qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map +qp_name mo_mono_elec_integrals -r mo_one_e_integrals +qp_name mo_nucl_elec_integrals -r mo_integrals_n_e +qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom +qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e +qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e +qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e +qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e +qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf +qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt +qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e +qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e +qp_name i_H_j_monoelec -r i_H_j_one_e +qp_name get_mo_bielec_integral -r get_two_e_integral +qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp +qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero +qp_name bielec +qp_name bielec -r two-electron +qp_name ao_bielec_integral -r ao_two_e_integral +qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals +qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao +qp_name bielec_tmp_1 -r two_e_tmp_1 +qp_name bielec_tmp_2 -r two_e_tmp_2 +qp_name bielec_tmp_3 -r two_e_tmp_3 +qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index +qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx +qp_name bielec_tmp_0 -r two_e_tmp_0 +qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals +qp_name bielectronic -r two-electron +qp_name bielec_integrals_index -r two_e_integrals_index +qp_name mo_bielec_integral -r mo_two_e_integral +qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij +qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij +qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 +qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb +qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii +qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii +qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals +qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf +qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo +qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf +qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf +qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse +qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf +qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz +qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij +qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 +qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz +qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero +qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf +qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index +qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii +qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii +qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf +qp_name i_H_j_bielec -r i_H_j_two_e +qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work +qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 +qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 +qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 +qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 +qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp +qp_name ac_operator_bielec -r ac_operator_two_e +qp_name aa_operator_bielec -r aa_operator_two_e +qp_name a_operator_bielec -r a_operator_two_e +qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e +qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int +qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" +qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" +qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf +qp_name psi_energy_bielec -r psi_energy_two_e +qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc +qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector +qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel +qp_name get_ao_bielec_integral -r get_ao_two_e_integral +qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave +qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz +qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf +qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp +qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave +qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc +qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector +qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao +qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo +qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta +qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha +qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp +qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp +qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo +qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo +qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft +qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r +qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha +qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta +qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft +qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft +qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r +qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index +qp_name one_body_dm_mo -r one_e_dm_mo +qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha +qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average +qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft +qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta +qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average +qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft +qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff +qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft +qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index +qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r +qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r +qp_name one_body_spin_density_ao -r one_e_spin_density_ao +qp_name one_body_spin_density_mo -r one_e_spin_density_mo +qp_name one_electron_energy -r one_e_energy +qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r +qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r +qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r +qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r +qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo +qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo +qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo +qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo +qp_name save_one_body_dm -r save_one_e_dm +qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo +qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo +qp_name two_electron_energy -r two_e_energy diff --git a/TODO b/TODO new file mode 100644 index 00000000..4f61ba96 --- /dev/null +++ b/TODO @@ -0,0 +1,65 @@ +# qpsh + +* reconnaitre les executables en vert en mode qpsh +* qp set_file ls: cannot access '*/': No such file or directory +Problem with EMSL + + +* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele + +# Web/doc + +* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package + +* Creer une page avec la liste de tous les exectuables + + +# Exterieur + +* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus +* Un module pour lire les integrales Moleculaires depuis un FCIDUMP +* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater) +* Format Fchk (gaussian) + +# Tests: + +* Extrapolation +* DFT + + +# User doc: + + * Videos: + +) RHF + * Renvoyer a la doc des modules : c'est pour les programmeurs au depart! + * Mettre le mp2 comme exercice + + * Interfaces : molden/fcidump + * Natural orbitals + * Parameters for Hartree-Fock + * Parameters for Davidson + * Running in parallel + +# Programmers doc: + + * Example : Simple Hartree-Fock program from scratch + * Examples : subroutine example_module + +# Config file for Cray + +# EZFIO sans fork + +Refaire les benchmarks + +# Documentation de qpsh + +# Documentation de /etc +# Extrapolation qui prend aussi en compe la variance? a tester +Parler dans le papier de rPT2 + +# Toto +Re-design de qp command + +S^2 en simple precision dans davidson? + +Doc: plugins et qp_plugins diff --git a/bin/.gitignore b/bin/.gitignore new file mode 100644 index 00000000..e69de29b diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio new file mode 100755 index 00000000..30faa686 --- /dev/null +++ b/bin/qp_convert_output_to_ezfio @@ -0,0 +1,368 @@ +#!/usr/bin/env python2 +""" +convert output of GAMESS/GAU$$IAN to ezfio + +Usage: + qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE + +Options: + -o --output=EZFIO_DIR Produced directory + by default is FILE.ezfio + +""" + +import sys +import os +from functools import reduce +from ezfio import ezfio +from docopt import docopt + + +try: + QP_ROOT = os.environ["QP_ROOT"] + QP_EZFIO = os.environ["QP_EZFIO"] +except KeyError: + print "Error: QP_ROOT environment variable not found." + sys.exit(1) +else: + sys.path = [QP_EZFIO + "/Python", + QP_ROOT + "/install/resultsFile", + QP_ROOT + "/install", + QP_ROOT + "/scripts"] + sys.path + +try: + from resultsFile import * +except: + print "Error: resultsFile Python library not installed" + sys.exit(1) + + + + +def write_ezfio(res, filename): + + res.clean_uncontractions() + ezfio.set_file(filename) + + # _ + # |_ | _ _ _|_ ._ _ ._ _ + # |_ | (/_ (_ |_ | (_) | | _> + # + print "Electrons\t...\t", + ezfio.set_electrons_elec_alpha_num(res.num_alpha) + ezfio.set_electrons_elec_beta_num(res.num_beta) + print "OK" + + # + # |\ | _ | _ o + # | \| |_| (_ | (/_ | + # + + print "Nuclei\t\t...\t", + # ~#~#~#~ # + # I n i t # + # ~#~#~#~ # + + charge = [] + coord_x = [] + coord_y = [] + coord_z = [] + + # ~#~#~#~#~#~#~ # + # P a r s i n g # + # ~#~#~#~#~#~#~ # + + for a in res.geometry: + charge.append(a.charge) + if res.units == 'BOHR': + coord_x.append(a.coord[0]) + coord_y.append(a.coord[1]) + coord_z.append(a.coord[2]) + else: + coord_x.append(a.coord[0] / a0) + coord_y.append(a.coord[1] / a0) + coord_z.append(a.coord[2] / a0) + + + # ~#~#~#~#~ # + # W r i t e # + # ~#~#~#~#~ # + + ezfio.set_nuclei_nucl_num(len(res.geometry)) + ezfio.set_nuclei_nucl_charge(charge) + + # Transformt H1 into H + import re + p = re.compile(ur'(\d*)$') + label = [p.sub("", x.name).capitalize() for x in res.geometry] + ezfio.set_nuclei_nucl_label(label) + + ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z) + print "OK" + + # _ + # /\ _ _ |_) _. _ o _ + # /--\ (_) _> |_) (_| _> | _> + # + + print "AOS\t\t...\t", + # ~#~#~#~ # + # I n i t # + # ~#~#~#~ # + + import string + at = [] + num_prim = [] + power_x = [] + power_y = [] + power_z = [] + coefficient = [] + exponent = [] + + res.convert_to_cartesian() + # ~#~#~#~#~#~#~ # + # P a r s i n g # + # ~#~#~#~#~#~#~ # + + for b in res.basis: + c = b.center + for i, atom in enumerate(res.geometry): + if atom.coord == c: + at.append(i + 1) + num_prim.append(len(b.prim)) + s = b.sym + power_x.append(string.count(s, "x")) + power_y.append(string.count(s, "y")) + power_z.append(string.count(s, "z")) + coefficient.append(b.coef) + exponent.append([p.expo for p in b.prim]) + + # ~#~#~#~#~ # + # W r i t e # + # ~#~#~#~#~ # + + ezfio.set_ao_basis_ao_num(len(res.basis)) + ezfio.set_ao_basis_ao_nucl(at) + ezfio.set_ao_basis_ao_prim_num(num_prim) + ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) + + # ~#~#~#~#~#~#~ # + # P a r s i n g # + # ~#~#~#~#~#~#~ # + + prim_num_max = ezfio.get_ao_basis_ao_prim_num_max() + + for i in range(len(res.basis)): + coefficient[ + i] += [0. for j in range(len(coefficient[i]), prim_num_max)] + exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)] + + coefficient = reduce(lambda x, y: x + y, coefficient, []) + exponent = reduce(lambda x, y: x + y, exponent, []) + + coef = [] + expo = [] + for i in range(prim_num_max): + for j in range(i, len(coefficient), prim_num_max): + coef.append(coefficient[j]) + expo.append(exponent[j]) + + # ~#~#~#~#~ # + # W r i t e # + # ~#~#~#~#~ # + + ezfio.set_ao_basis_ao_coef(coef) + ezfio.set_ao_basis_ao_expo(expo) + ezfio.set_ao_basis_ao_basis("Read by resultsFile") + + print "OK" + + # _ + # |\/| _ _ |_) _. _ o _ + # | | (_) _> |_) (_| _> | _> + # + + print "MOS\t\t...\t", + # ~#~#~#~ # + # I n i t # + # ~#~#~#~ # + + MoTag = res.determinants_mo_type + ezfio.set_mo_basis_mo_label('Orthonormalized') + MO_type = MoTag + allMOs = res.mo_sets[MO_type] + + # ~#~#~#~#~#~#~ # + # P a r s i n g # + # ~#~#~#~#~#~#~ # + + try: + closed = [(allMOs[i].eigenvalue, i) for i in res.closed_mos] + active = [(allMOs[i].eigenvalue, i) for i in res.active_mos] + virtual = [(allMOs[i].eigenvalue, i) for i in res.virtual_mos] + except: + closed = [] + virtual = [] + active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))] + + closed = map(lambda x: x[1], closed) + active = map(lambda x: x[1], active) + virtual = map(lambda x: x[1], virtual) + MOindices = closed + active + virtual + + MOs = [] + for i in MOindices: + MOs.append(allMOs[i]) + + mo_num = len(MOs) + while len(MOindices) < mo_num: + MOindices.append(len(MOindices)) + + MOmap = list(MOindices) + for i in range(len(MOindices)): + MOmap[i] = MOindices.index(i) + + energies = [] + for i in xrange(mo_num): + energies.append(MOs[i].eigenvalue) + + if res.occ_num is not None: + OccNum = [] + for i in MOindices: + OccNum.append(res.occ_num[MO_type][i]) + + while len(OccNum) < mo_num: + OccNum.append(0.) + + MoMatrix = [] + sym0 = [i.sym for i in res.mo_sets[MO_type]] + sym = [i.sym for i in res.mo_sets[MO_type]] + for i in xrange(len(sym)): + sym[MOmap[i]] = sym0[i] + + MoMatrix = [] + for i in xrange(len(MOs)): + m = MOs[i] + for coef in m.vector: + MoMatrix.append(coef) + + while len(MoMatrix) < len(MOs[0].vector)**2: + MoMatrix.append(0.) + + # ~#~#~#~#~ # + # W r i t e # + # ~#~#~#~#~ # + + ezfio.set_mo_basis_mo_num(mo_num) + ezfio.set_mo_basis_mo_occ(OccNum) + ezfio.set_mo_basis_mo_coef(MoMatrix) + print "OK" + + + print "Pseudos\t\t...\t", + try: + lmax = 0 + nucl_charge_remove = [] + klocmax = 0 + kmax = 0 + nucl_num = len(res.geometry) + for ecp in res.pseudo: + lmax_local = ecp['lmax'] + lmax = max(lmax_local, lmax) + nucl_charge_remove.append(ecp['zcore']) + klocmax = max(klocmax, len(ecp[str(lmax_local)])) + for l in range(lmax_local): + kmax = max(kmax, len(ecp[str(l)])) + lmax = lmax-1 + ezfio.set_pseudo_pseudo_lmax(lmax) + ezfio.set_pseudo_nucl_charge_remove(nucl_charge_remove) + ezfio.set_pseudo_pseudo_klocmax(klocmax) + ezfio.set_pseudo_pseudo_kmax(kmax) + pseudo_n_k = [[0 for _ in range(nucl_num)] for _ in range(klocmax)] + pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)] + pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)] + pseudo_n_kl = [[[0 for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)] + pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)] + pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)] + for ecp in res.pseudo: + lmax_local = ecp['lmax'] + klocmax = len(ecp[str(lmax_local)]) + atom = ecp['atom']-1 + for kloc in range(klocmax): + try: + v, n, dz = ecp[str(lmax_local)][kloc] + pseudo_n_k[kloc][atom] = n-2 + pseudo_v_k[kloc][atom] = v + pseudo_dz_k[kloc][atom] = dz + except: + pass + for l in range(lmax_local): + for k in range(kmax): + try: + v, n, dz = ecp[str(l)][k] + pseudo_n_kl[l][k][atom] = n-2 + pseudo_v_kl[l][k][atom] = v + pseudo_dz_kl[l][k][atom] = dz + except: + pass + ezfio.set_pseudo_pseudo_n_k(pseudo_n_k) + ezfio.set_pseudo_pseudo_v_k(pseudo_v_k) + ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k) + ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl) + ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl) + ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl) + + n_alpha = res.num_alpha + n_beta = res.num_beta + for i in range(nucl_num): + charge[i] -= nucl_charge_remove[i] + n_alpha -= nucl_charge_remove[i]/2 + n_beta -= nucl_charge_remove[i]/2 + ezfio.set_nuclei_nucl_charge(charge) + ezfio.set_electrons_elec_alpha_num(n_alpha) + ezfio.set_electrons_elec_beta_num(n_beta) + + except: + ezfio.set_pseudo_do_pseudo(False) + else: + ezfio.set_pseudo_do_pseudo(True) + + print "OK" + + + + +def get_full_path(file_path): + file_path = os.path.expanduser(file_path) + file_path = os.path.expandvars(file_path) + file_path = os.path.abspath(file_path) + return file_path + + +if __name__ == '__main__': + ARGUMENTS = docopt(__doc__) + + FILE = get_full_path(ARGUMENTS['FILE']) + + if ARGUMENTS["--output"]: + EZFIO_FILE = get_full_path(ARGUMENTS["--output"]) + else: + EZFIO_FILE = "{0}.ezfio".format(FILE) + + try: + RES_FILE = getFile(FILE) + except: + raise + else: + print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0] + + write_ezfio(RES_FILE, EZFIO_FILE) + sys.stdout.flush() + if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0: + print """Warning: You need to run + + qp run save_ortho_mos + +to be sure your MOs will be orthogonal, which is not the case when +the MOs are read from output files (not enough precision in output).""" + diff --git a/bin/qp_e_conv_fci b/bin/qp_e_conv_fci new file mode 100755 index 00000000..beaea930 --- /dev/null +++ b/bin/qp_e_conv_fci @@ -0,0 +1,47 @@ +#!/bin/bash +file=$1 + +if [[ -z ${QP_ROOT} ]] ; then + >&2 echo "please source quantum_package.rc" + exit 1 +fi +source ${QP_ROOT}/quantum_package.rc + +qp_run print_e_conv $1 +nstates=`cat ${1}/determinants/n_states` +echo $nstates + + +for i in $(seq 1 $nstates) ; do + out=${1}.${i}.conv +cat << EOF > ${out}.plt +set term pdf +set output "$out.pdf" +set log x +set xlabel "Number of determinants" +set ylabel "Total Energy (a.u.)" + +plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i" + +EOF + +gnuplot ${out}.plt +#rm ${out}.plt + +done + +for i in $(seq 2 $nstates) ; do + out=${1}.${i}.delta_e.conv +cat << EOF > ${out}.plt +set term pdf +set output "$out.pdf" +set log x +set xlabel "Number of determinants" +set ylabel "Energy difference (a.u.)" + +plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i" + +EOF + gnuplot ${out}.plt +# rm ${out}.plt +done diff --git a/bin/qp_export_as_tgz b/bin/qp_export_as_tgz new file mode 100755 index 00000000..84dac639 --- /dev/null +++ b/bin/qp_export_as_tgz @@ -0,0 +1,229 @@ +#!/bin/bash +# +# Creates a self-contained binary distribution in the form of a tar.gz file +# +# Mon Nov 26 22:57:50 CET 2018 +# + +function help() { + cat << EOF +In some HPC facilities, the access to the internet is limited for security +reasons. In such an environment, the installation of QP is sometimes very +painful because the OCaml compiler and the libraries can't be installed by a +non-root user. + +This command creates a self-contained binary distribution in the form of a +tar.gz file that can be copied on another machine. + + +Usage: + + $(basename $0) [-h|--help] + +Options: + + -h --help Prints the help message + +Note: + + There can be conflicts due to the version of Glibc. The machine on which |QP| is + compiled should be the oldest one. + +EOF + exit 0 +} + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + + +while true ; do + case "$1" in + "") + break;; + -h|-help|--help) + help;; + *) + echo $(basename $0)": unknown option $1, try --help" + exit 2;; + esac + shift +done + +set -x + +# Check the QP_ROOT directory +if [[ -z ${QP_ROOT} ]] ; then + echo "The QP_ROOT environment variable is not set." + echo "Please reload the quantum_package.rc file." + exit 1 +fi + +cd ${QP_ROOT} +if [[ -f quantum_package.rc \ + && -f README.md \ + && -d src \ + && -d etc \ + && -d man \ + && -d bin \ + && -d ocaml \ + && -d external \ + && -d scripts ]] ; then + : # OK, this is a quantum_package directory +else + error "This doesn't look like a quantum_package directory" + exit 1 +fi + + +# Build all sources +ninja +if [[ $? -ne 0 ]] ; then + error "Error building ${dir}" +fi + + +# Copy the files in the static directory +QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static + +function find_libs () { + for i in "$@" ; do + ldd $i + done \ + | sort \ + | grep '/' \ + | cut --delimiter=' ' --fields=3 \ + | uniq +} + +function find_exec () { + find ${QP_ROOT}/$1 -perm /u+x -type f +} + + + +echo "Creating root of static directory" +# --------------------------------- + +rm --recursive --force -- "${QPACKAGE_STATIC}" +mkdir --parents -- ${QPACKAGE_STATIC}/{bin,etc,man,lib,extra_lib,external} +if [[ $? -ne 0 ]] ; then + error "Error creating ${QPACKAGE_STATIC}/{bin,lib,etc,man,extra_lib,external}" + exit 1 +fi + + + +echo "Copying binary files" +# -------------------- + +FORTRAN_EXEC=$(find_exec src) +if [[ -z $FORTRAN_EXEC ]] ; then + error 'No Fortran binaries found.' + exit 1 +fi + +OCAML_EXEC=$(find_exec ocaml | grep .native ) +if [[ -z $OCAML_EXEC ]] ; then + error 'No ocaml binaries found.' + exit 1 +fi + +cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin +if [[ $? -ne 0 ]] ; then + error "Error in cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin" + exit 1 +fi + +( +cd ${QPACKAGE_STATIC}/bin + for i in *.native ; do + mv "$i" $(basename "$i" .native) + done +) + +cp ${QP_ROOT}/bin/qp_* ${QPACKAGE_STATIC}/bin +cp ${QP_ROOT}/bin/qpsh ${QPACKAGE_STATIC}/bin + +cp --recursive -- ${QP_ROOT}/data ${QPACKAGE_STATIC}/data +for i in ${FORTRAN_EXEC} ; do + i=$(basename $i) + echo $i \$QP_ROOT/bin/$i +done > ${QPACKAGE_STATIC}/data/executables + +mkdir --parents -- ${QPACKAGE_STATIC}/src/bitmask +cp ${QP_ROOT}/src/Bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/bitmask + + +echo "Copying dynamic libraries" +# -------------------------- + +MKL_LIBS=$(find_libs ${FORTRAN_EXEC} \ + | grep libmkl \ + | head -1) +if [[ -n ${MKL_LIBS} ]] +then + MKL_LIBS=$(dirname ${MKL_LIBS}) + MKL_LIBS=$(ls ${MKL_LIBS}/libmkl_{def,avx,avx2}.so) +fi + +ALL_LIBS=$(find_libs ${OCAML_EXEC} ${FORTRAN_EXEC}) +for i in ${ALL_LIBS} ${MKL_LIBS} ; do + cp -- ${i} ${QPACKAGE_STATIC}/extra_lib +done + +if [[ $? -ne 0 ]] ; then + echo 'cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/extra_lib' + exit 1 +fi + +cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} \ + ${QPACKAGE_STATIC}/lib/ + +# +echo "Copying scripts directory" +# ------------------------- + +cp --recursive -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/ +if [[ $? -ne 0 ]] ; +then + error 'cp --recursive -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/' + exit 1 +fi +# + +echo "Copying external libraries" +# -------------------------- + +cp --recursive -- ${QP_ROOT}/external/Python ${QPACKAGE_STATIC}/external/ +mkdir ${QPACKAGE_STATIC}/external/ezfio +cp --recursive -- ${QP_ROOT}/external/ezfio/Python ${QPACKAGE_STATIC}/external/ezfio/ +cp --recursive -- ${QP_ROOT}/external/ezfio/Bash ${QPACKAGE_STATIC}/external/ezfio/ +cp --recursive -- ${QP_ROOT}/man/* ${QPACKAGE_STATIC}/man/ + + +echo "Creating quantum_package.rc" +# --------------------------- + +cp ${QP_ROOT}/quantum_package.rc ${QPACKAGE_STATIC}/ +cp ${QP_ROOT}/etc/* ${QPACKAGE_STATIC}/etc/ +cat << EOF > ${QPACKAGE_STATIC}/etc/00.qp_root.rc +export QP_ROOT="\$( cd \$(dirname \\\${BASH_SOURCE}) ; cd .. ; pwd -P )" +EOF + + +echo "Creating the archive" +# -------------------- + +tar --create --gzip --file "${QPACKAGE_STATIC}".tar.gz quantum_package_static && \ + rm --recursive --force -- "${QPACKAGE_STATIC}" +if [[ $? -ne 0 ]] ; then + error 'tar --create --gzip --file "${QPACKAGE_STATIC}".tar.gz "${QPACKAGE_STATIC}" && + rm --recursive --force -- "${QPACKAGE_STATIC}"' + exit 1 +fi + +echo "Done : ${QPACKAGE_STATIC}.tar.gz" + diff --git a/bin/qp_mpirun b/bin/qp_mpirun new file mode 100755 index 00000000..cc28a206 --- /dev/null +++ b/bin/qp_mpirun @@ -0,0 +1,94 @@ +#!/bin/bash + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + +set -e + +PROG=$1 +INPUT=$2 + +case ${PROG} in + -h|--help) + exec qp_run --help + ;; +esac + +NODES=($(mpirun hostname)) + +# Test that there is one MPI process per node +NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l) +NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l) +if [[ $NPROC != $NUNIQ ]] ; then + error " +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Error: + +There are more than one process per host. +In your SLURM script file, use: + + #SBATCH --nodes=$NPROC + #SBATCH --ntasks-per-node=1 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + " + exit -1 +fi + + + +# Check if quantum_package.rc is sourced + +if [[ -z ${QP_ROOT} ]] ; then + echo "Error: quantum_package.rc is not sourced" + exit -1 +fi +source ${QP_ROOT}/quantum_package.rc + + +# Get host names + +MASTER_NODE=${NODES[0]} +SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',') +if [[ $NPROC -gt 1 ]] ; then + echo "Master : $MASTER_NODE" + echo "Slaves : $SLAVE_NODES" +fi + +# Check if the integrals can be read +qp set_file $INPUT +RW=$(qp get mo_two_e_ints io_mo_two_e_integrals) +if [[ $RW != Read ]] ; then + echo " +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform $INPUT + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +" +fi +rm --force -- "${INPUT}"/work/qp_run_address +set -x +mpiexec.hydra -n 1 -hosts "$MASTER_NODE" qp_run $PROG $INPUT & + +if [[ $NPROC -gt 1 ]] ; then + while [[ ! -f $INPUT/work/qp_run_address ]] ; do + sleep 1 + done + sleep 10 + echo "Starting slaves" + mpiexec.hydra -n $((${SLURM_NTASKS}-1)) -hosts "$SLAVE_NODES" \ + qp_run --slave="$PROG" $INPUT > $INPUT.slaves.out +fi +wait + + diff --git a/bin/qp_name b/bin/qp_name new file mode 100755 index 00000000..f0551652 --- /dev/null +++ b/bin/qp_name @@ -0,0 +1,104 @@ +#!/usr/bin/env python2 + +""" +Displays the names of all the files in which the provider/subroutine/function +given as argument is used. With the -r flag, the name can be changed in the +whole quantum package. + +Usage: + qp_name [-r | --rename=] + +Options: + -h Prints the help message + -r --rename= Renames the provider / + subroutine / function and all + its occurences + +Note: + It is safe to create a commit before renaming a provider, and then to + check what has changed using git diff. + +""" + + +import re +import sys +import os + + +try: + from docopt import docopt + from qp_path import QP_SRC, QP_ROOT +except ImportError: + print "source .quantum_package.rc" + raise + + +def main(arguments): + """Main function""" + + # Check that name exist in */IRPF90_man + print "Checking that name exists..." + all_modules = os.listdir(QP_SRC) + + f = arguments[""]+".l" + found = False + for mod in all_modules: + if os.path.isdir(os.path.join(QP_SRC, mod, "IRPF90_man")): + for filename in os.listdir(os.path.join(QP_SRC, mod, "IRPF90_man")): + if filename == f: + found = True + break + if found: break + + if not found: + print "Error:" + print "The variable/subroutine/function \""+arguments[""] \ + + "\" was not found in the sources." + print "Did you compile the code at the root?" + print "Continue? [y/N] ", + cont = sys.stdin.read(1).strip() in ["y", "Y"] + if not cont: + print "Aborted" + sys.exit(1) + + # Now search in all the files + if arguments["--rename"]: + print "Replacing..." + else: + print "Searching..." + + name = re.compile(r"\b"+arguments[""]+r"\b", re.IGNORECASE) + + for mod in all_modules: + dirname = os.path.join(QP_SRC, mod) + if not os.path.isdir(dirname): + continue + + for filename in os.listdir(dirname): + if "." not in filename: + continue + filename = os.path.join(dirname, filename) + if not os.path.isfile(filename): + continue + with open(filename, "r") as f: + f_in = f.read() + if name.search(f_in): + print filename + if arguments["--rename"]: + f_new = name.sub(arguments["--rename"], f_in) + with open(filename, "w") as f: + f.write(f_new) + + print "Done" + with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f: + print >>f, "qp_name "+" ".join(sys.argv[1:]) + + + + + +if __name__ == '__main__': + ARGS = docopt(__doc__) + main(ARGS) + diff --git a/bin/qp_plugins b/bin/qp_plugins new file mode 100755 index 00000000..a900fd23 --- /dev/null +++ b/bin/qp_plugins @@ -0,0 +1,306 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- +""" +Usage: + qp_plugins list [-iuq] + qp_plugins download + qp_plugins install ... + qp_plugins uninstall + qp_plugins create -n [-r ] [...] + +Options: + list List + -i --installed only the installed plugins + -u --uninstalled only the uninstalled plugins + -q --repositories the external repositories + + download Download an external repository. + The URL points to a tar.gz file or a git repository: + http://example.com/site/example.tar.gz + git@gitlab.com:user/example_repository + + install Install a plugin + + uninstall Uninstall a plugin + + create + -n --name= Create a new plugin named + -r --repository= Name of the repository in which to create the plugin + +""" + +import sys +import os +import subprocess + + +try: + from docopt import docopt + from module_handler import ModuleHandler, get_dict_child + from module_handler import get_l_module_descendant + from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT +except ImportError: + print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc" + print "(`source ${QP_ROOT}/quantum_package.rc`)" + print sys.exit(1) + + +def save_new_module(path, l_child): + """Creates a new module""" + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # N E E D E D _ C H I L D R E N _ M O D U L E S # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + try: + os.makedirs(path) + except OSError: + print "The module ({0}) already exists...".format(path) + sys.exit(1) + + with open(os.path.join(path, "NEED"), "w") as f: + f.write(" ".join(l_child)) + f.write("\n") + + # ~#~#~#~#~#~#~ # + # R E A D _ M E # + # ~#~#~#~#~#~#~ # + + module_name = os.path.basename(path) + + header = "{0}\n{1}\n{0}\n".format("=" * len(module_name), module_name) + + with open(os.path.join(path, "README.rst"), "w") as f: + f.write(header + "\n") + + with open(os.path.join(path, ".gitignore"), "w") as f: + with open(os.path.join(QP_DATA, "module_gitignore"), "r") as g: + data = g.read() + f.write(data) + + with open(os.path.join(path, "%s.irp.f"%(module_name)), "w") as f: + f.write("program {0}".format(module_name)) + f.write(""" + implicit none + BEGIN_DOC +! TODO : Put the documentation of the program here + END_DOC + print *, 'Hello world' + end +""") + +def main(arguments): + """Main function""" + arguments[""] = [os.path.normpath(name) for name in arguments[""]] + + if arguments["list"]: + if arguments["--repositories"]: + l_result = [f for f in os.listdir(QP_PLUGINS) \ + if f not in [".gitignore", "local"] ] + + for repo in sorted(l_result): + print repo + + else: + # Search in QP_PLUGINS all directories with a NEED file + l_tmp = [dirname for (dirname, _, filenames) in \ + os.walk(QP_PLUGINS, followlinks=False) \ + for f in filenames if f == 'NEED' and \ + "IRPF90_temp" not in dirname] + + # Find directories which contain modules + l_tmp = [os.path.split(f) for f in l_tmp] + d_tmp = {} + repo_of_plugin = {} + for (x, y) in l_tmp: + d_tmp[x] = y + repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','') + l_repository = d_tmp.keys() + m_instance = ModuleHandler(l_repository) + l_plugins = [module for module in m_instance.l_module] + l_result = l_plugins + + if arguments["--installed"] or arguments["--uninstalled"]: + # Search in src all symbolic links that are modules + l_installed = [f for f in os.listdir(QP_SRC) \ + if (os.path.islink(os.path.join(QP_SRC, f)) \ + and f != ".gitignore")] + + if arguments["--installed"]: + l_result = [f for f in l_plugins if f in l_installed] + + elif arguments["--uninstalled"]: + l_result = [f for f in l_plugins if f not in l_installed] + + for module in sorted(l_result): + print "%-30s %-30s"%(module, repo_of_plugin[module]) + + if arguments["create"]: + m_instance = ModuleHandler([QP_SRC]) + + l_children = arguments[""] + + name = arguments["--name"] + + if arguments["--repository"]: + repository = arguments["--repository"] + else: + repository = "local" + + path = os.path.join(QP_PLUGINS, repository, name) + + print "Created plugin:" + print path, '\n' + + for children in l_children: + if children not in m_instance.dict_descendant: + print "Error: {0} is not a valid module.".format(children) + sys.exit(1) + + print "Needed modules:" + print l_children, '\n' + + print "This corresponds to using the following modules:" + print l_children + m_instance.l_descendant_unique(l_children), '\n' + + print "Which is reduced to:" + l_child_reduce = m_instance.l_reduce_tree(l_children) + print l_child_reduce, '\n' + + print "Installation", + save_new_module(path, l_child_reduce) + + print " [ OK ]" + print "" + arguments["create"] = False + arguments["install"] = True + main(arguments) + + elif arguments["download"]: + url = arguments[""] + is_repo = not(url.endswith(".tar.gz") or \ + url.endswith(".tgz") or \ + url.endswith(".zip")) + os.chdir(QP_PLUGINS) + if is_repo: + subprocess.check_call(["git", "clone", url]) + else: + filename = url.split('/')[-1] + + import requests, shutil + try: + r = requests.get(url, verify=True, stream=True) + except: + r = requests.get(url, verify=False, stream=True) + r.raw.decode_content = True + with open(filename, 'wb') as f: + shutil.copyfileobj(r.raw, f) + + if filename.endswith(".tar.gz") or \ + filename.endswith(".tgz") or \ + filename.endswith(".tar.bz2") or \ + filename.endswith(".tar"): + subprocess.check_call(["tar", "xf", filename]) + os.remove(filename) + + elif arguments["install"]: + + d_local = get_dict_child([QP_SRC]) + + l_tmp = [dirname for (dirname, _, filenames) in \ + os.walk(QP_PLUGINS, followlinks=False) \ + for f in filenames if f == 'NEED'] + d_repo_of_plugin = {} + d_repo = {} + for (x, y) in [os.path.split(f) for f in l_tmp]: + d_repo_of_plugin[y] = x + d_repo[x] = None + l_repository = d_repo.keys() + + d_plugin = get_dict_child(l_repository) + + d_child = d_local.copy() + d_child.update(d_plugin) + + normalize_case = {} + for name in d_local.keys() + d_plugin.keys(): + normalize_case[name.lower()] = name + + l_name = [normalize_case[name.lower()] for name in arguments[""]] + + for name in l_name: + + if name in d_local: + print "{0} Is already installed".format(name) + + l_module_descendant = get_l_module_descendant(d_child, l_name) + + l_module_to_cp = [module for module in l_module_descendant if module not in d_local] + + if l_module_to_cp: + + print "Required dependencies:" + print l_module_to_cp + + print "Installation...", + + for module_to_cp in l_module_to_cp: + src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp) + des = os.path.join(QP_SRC, module_to_cp) + try: + os.symlink(src, des) + install = os.path.join(src, "install") + if os.path.isfile(install): + wd = os.getcwd() + os.chdir(src) + subprocess.check_call([install]) + os.chdir(wd) + except OSError: + print "The src directory is broken. Please remove %s" % des + raise + subprocess.check_call(["qp_create_ninja", "update"]) + print "[ OK ]" + + elif arguments["uninstall"]: + + m_instance = ModuleHandler([QP_SRC]) + d_descendant = m_instance.dict_descendant + + d_local = get_dict_child([QP_SRC]) + l_name = arguments[""] + + l_failed = [name for name in l_name if name not in d_local] + + if l_failed: + print "Plugins not installed:" + for name in sorted(l_failed): + print "%s" % name + sys.exit(1) + + l_name_to_remove = l_name + \ + [module for module in m_instance.l_module \ + for name in l_name if name in d_descendant[module]] + + print "Removing plugins:" + print l_name_to_remove + + for module in set(l_name_to_remove): + + subprocess.check_call(["module_handler.py", "clean", module]) + + for module in set(l_name_to_remove): + + uninstall = os.path.join(QP_SRC, module, "uninstall") + if os.path.isfile(uninstall): + subprocess.check_call([uninstall]) + + try: + os.unlink(os.path.join(QP_SRC, module)) + except OSError: + print "%s is a core module which can't be removed" % module + + +if __name__ == '__main__': + ARG = docopt(__doc__) + main(ARG) + diff --git a/bin/qp_reset b/bin/qp_reset new file mode 100755 index 00000000..b8c07adf --- /dev/null +++ b/bin/qp_reset @@ -0,0 +1,118 @@ +#!/bin/bash +# +# Resets parts of the EZFIO directory. +# +# Wed Jan 16 16:50:36 CET 2019 +# + +# Check the QP_ROOT directory +if [[ -z ${QP_ROOT} ]] ; then + echo "The QP_ROOT environment variable is not set." + echo "Please reload the quantum_package.rc file." + exit 1 +fi +source ${QP_ROOT}/quantum_package.rc + +TEMP=$(getopt -o adhm -l all,dets,help,mos -n $0 -- "$@") || exit 1 +eval set -- "$TEMP" + +function help() { + cat << EOF +This command resets parts of the EZFIO directory. + +Usage: + + $(basename $0) [OPTIONS] EZFIO_DIR + +Arguments: + + EZFIO_DIR EZFIO directory + +Options: + + -a --all Reset to the state after qp_create + -d --dets Deletes the determinants and CI coefficients + -h --help Prints the help message + -m --mos Deletes the MOs + +Examples: + + To delete the complete set of determinants and CI coefficients: + + $(basename $0) --dets h2o.ezfio + + To delete the molecular orbitals (implies -dets): + + $(basename $0) --mos h2o.ezfio + +EOF + exit 0 +} + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + + +dets=0 +mos=0 +while true ; do + case "$1" in + -a|--all) + dets=1 + mos=1 + ;; + -d|--dets) + dets=1 + ;; + -m|--mos) + mos=1 + ;; + -h|-help|--help) + help + exit 0;; + --) shift ; break ;; + *) + error $(basename $0)": unknown option $1, try --help" + exit 2;; + esac + shift +done + +if [[ -z $1 ]] ; then + help + error "EZFIO directory not specified" +fi + +if [[ ! -d $1 ]] ; then + error "EZFIO directory not found" +fi + +ezfio=$1 +qp set_file $ezfio + +if [[ $dets -eq 1 ]] ; then + rm --force -- ${ezfio}/determinants/n_det + rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz +fi + +if [[ $mos -eq 1 ]] ; then + if [[ -f ${ezfio}/mo_basis/mo_class.gz ]] && [[ $(qp get mo_basis mo_num) -ne \ + $(zcat ${ezfio}/mo_basis/mo_class.gz |grep Active | wc -l) ]] ; then + echo "Warning: You will need to re-define the MO classes" + fi + rm --recursive --force -- ${ezfio}/mo_basis + rm --recursive --force -- ${ezfio}/work/mo_ints_* +fi + +qp_edit --check ${ezfio} + +if [[ $mos -eq 1 ]] ; then + qp set mo_two_e_ints io_mo_two_e_integrals None + qp set mo_one_e_ints io_mo_integrals_e_n None + qp set mo_one_e_ints io_mo_integrals_kinetic None + qp set mo_one_e_ints io_mo_integrals_pseudo None + qp set mo_one_e_ints io_mo_one_e_integrals None +fi + diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core new file mode 100755 index 00000000..ac5eab45 --- /dev/null +++ b/bin/qp_set_frozen_core @@ -0,0 +1,75 @@ +#!/usr/bin/env python2 + + +""" +Automatically finds n, the number of core electrons. Calls qp_set_mo_class +setting all MOs as Active, except the n/2 first ones which are set as Core. +If pseudo-potentials are used, all the MOs are set as Active. + +For elements on the right of the periodic table, qp_set_frozen_core will work +as expected. But for elements on the left, a small core will be chosen. For +example, a Carbon atom will have 2 core electrons, but a Lithium atom will have +zero. + + +Usage: + qp_set_frozen_core [-q|--query] EZFIO_DIR + +Options: + -q --query Prints in the standard output the number of frozen MOs + +""" + +import os +import sys +import os.path + +try: + import qp_path +except ImportError: + print "source .quantum_package.rc" + raise + +from docopt import docopt +from ezfio import ezfio + + +def main(arguments): + """Main function""" + + filename = arguments["EZFIO_DIR"] + ezfio.set_filename(filename) + + n_frozen = 0 + try: + do_pseudo = ezfio.pseudo_do_pseudo + except: + do_pseudo = False + + if not do_pseudo: + for charge in ezfio.nuclei_nucl_charge: + if charge < 5: + pass + elif charge < 13: + n_frozen += 1 + else: + n_frozen += 5 + + mo_num = ezfio.mo_basis_mo_num + + if arguments["--query"]: + print n_frozen + sys.exit(0) + + if n_frozen == 0: + os.system("""qp_set_mo_class -a "[1-%d]" %s""" % + (mo_num, sys.argv[1])) + else: + os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" % + (n_frozen, n_frozen+1, mo_num, sys.argv[1])) + + + +if __name__ == '__main__': + ARGUMENTS = docopt(__doc__) + main(ARGUMENTS) diff --git a/bin/qp_srun b/bin/qp_srun new file mode 100755 index 00000000..b3d209ae --- /dev/null +++ b/bin/qp_srun @@ -0,0 +1,93 @@ +#!/bin/bash + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + +set -e + +PROG=$1 +INPUT=$2 + +case ${PROG} in + -h|--help) + exec qp_run --help + ;; +esac + +NODES=($(srun hostname)) + +# Test that there is one MPI process per node +NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l) +NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l) +if [[ $NPROC != $NUNIQ ]] ; then + error " +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Error: + +There are more than one process per host. +In your SLURM script file, use: + + #SBATCH --nodes=$NPROC + #SBATCH --ntasks-per-node=1 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + " + exit -1 +fi + + +# Check if quantum_package.rc is sourced + +if [[ -z ${QP_ROOT} ]] ; then + echo "Error: quantum_package.rc is not sourced" + exit -1 +fi +source ${QP_ROOT}/quantum_package.rc + + +# Get host names + +MASTER_NODE=${NODES[0]} +SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',') +if [[ $NPROC -gt 1 ]] ; then + echo "Master : $MASTER_NODE" + echo "Slaves : $SLAVE_NODES" +fi + +# Check if the integrals can be read +qp set_file $INPUT +RW=$(qp get mo_two_e_ints io_mo_two_e_integrals) +if [[ $RW != Read ]] ; then + echo " +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform $INPUT + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +" +fi +rm --force -- "${INPUT}"/work/qp_run_address +set -x +srun -N 1 -n 1 qp_run $PROG $INPUT & + +if [[ $NPROC -gt 1 ]] ; then + while [[ ! -f $INPUT/work/qp_run_address ]] ; do + sleep 1 + done + sleep 10 + echo "Starting slaves" + srun -n $((${SLURM_NTASKS}-1)) \ + qp_run --slave $PROG $INPUT > $INPUT.slaves.out +fi +wait + + diff --git a/bin/qp_stop b/bin/qp_stop new file mode 100755 index 00000000..c8400f56 --- /dev/null +++ b/bin/qp_stop @@ -0,0 +1,100 @@ +#!/bin/bash +# +# Stops a running calculation in a clean way. +# +# Fri Jan 18 16:58:11 CET 2019 +# + +# Check the QP_ROOT directory +if [[ -z ${QP_ROOT} ]] ; then + echo "The QP_ROOT environment variable is not set." + echo "Please reload the quantum_package.rc file." + exit 1 +fi + +TEMP=$(getopt -o cqhs -l soft,cancel,query,help -n $0 -- "$@") || exit 1 +eval set -- "$TEMP" + +function help() { + cat << EOF +Stops a running QP calculation. + +Usage: + + $(basename $0) [-chqs] EZFIO_DIR + +Arguments: + + EZFIO_DIR EZFIO directory + +Options: + + -c --cancel Cancel qp_stop order + -h --help Print the help message + -q --query Ask if EZFIO_DIR was requested to stop + -s --soft Terminate the current step, but don't kill + the program + +EOF + exit 0 +} + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + + +while true ; do + case "$1" in + -h|-help|--help) + help + exit 0;; + -c|--cancel) + c_opt=1 + ;; + -q|--query) + q_opt=1 + ;; + -s|--soft) + s_opt=1 + ;; + --) shift ; break ;; + *) + error $(basename $0)": unknown option $1, try --help" + exit 2;; + esac + shift +done + +if [[ -z $1 ]] ; then + help + error "EZFIO directory not specified" +fi + +if [[ ! -d $1 ]] ; then + error "EZFIO directory not found" +fi + +ezfio=$1 +if [[ -z $s_opt ]] ; then + qpstopfile=${ezfio}/work/qpkill +else + qpstopfile=${ezfio}/work/qpstop +fi + +if [[ -n ${c_opt} ]] ; then + rm --force ${qpstopfile} +elif [[ -n ${q_opt} ]] ; then + if [[ -f ${qpstopfile} ]] ; then + echo "${ezfio} was requested to stop" + exit 0 + else + echo "${ezfio} was not requested to stop" + exit 1 + fi +else + echo "...${ezfio} is requested to stop..." + touch ${qpstopfile} +fi + diff --git a/bin/qp_test b/bin/qp_test new file mode 100755 index 00000000..e1730cc8 --- /dev/null +++ b/bin/qp_test @@ -0,0 +1,83 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +""" +Runs all the possible tests using bats. + +Usage: + qp_test [-av] [TEST] + +Options: + -v verbose output + -a test all installed modules. Default is to test the current directory. + +""" + +import sys +import os +import subprocess + +try: + from docopt import docopt + from qp_path import QP_SRC, QP_TESTS +except ImportError: + print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc" + print "(`source ${QP_ROOT}/quantum_package.rc`)" + sys.exit(1) + + +def main(arguments): + """Main function""" + + # Fetch all *.bats files + l_bats = [] + def append_bats(dirname, filenames): + for f in filenames: + if f.endswith(".bats"): + number, _ = f.split('.', 1) + l_bats.append((int(number), os.path.join(dirname, f))) + + if arguments["TEST"]: + os.environ["TEST"] = arguments["TEST"] + + if arguments["-a"]: + for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False): + if "IRPF90_temp" not in dirname: + append_bats(dirname, filenames) + else: + for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False): + if "IRPF90_temp" not in dirname: + append_bats(dirname, filenames) + l_bats = [y for _, y in sorted(l_bats)] + + # Execute tests + os.chdir(QP_TESTS) + + for bats_file in l_bats: + print "" + print "-~-~-~-~-~-~" + print "" + print "Running tests for %s"%(bats_file) + print "" + if arguments["-v"]: + p = None + if arguments["TEST"]: + test = "export TEST=%s ; "%arguments["TEST"] + else: + test = "" + try: + os.system(test+" python2 bats_to_sh.py "+bats_file+ + "| bash") + except: + if p: + p.terminate() + else: + subprocess.check_call(["bats", bats_file], env=os.environ) + + + +if __name__ == '__main__': + ARGS = docopt(__doc__) + main(ARGS) + + diff --git a/bin/qp_update b/bin/qp_update new file mode 100755 index 00000000..c30f05e6 --- /dev/null +++ b/bin/qp_update @@ -0,0 +1,67 @@ +#!/bin/bash +# +# Updates the current version of QP +# +# Mon Jan 14 21:51:08 CET 2019 +# + +function help() { + cat << EOF +Updates the current version of QP. + +Usage: + + $(basename $0) [-h|--help] + +Options: + + -h --help Prints the help message + +EOF + exit 0 +} + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + + +TEMP=`getopt -o h -l help -n $0 -- "$@"` || exit 1 + +while true ; do + case "$1" in + ""|--) shift ; break ;; + -h|-help|--help) + help + shift + exit 0;; + *) + echo $(basename $0)": unknown option $1, try --help" + exit 2;; + esac +done + +# Check the QP_ROOT directory +if [[ -z ${QP_ROOT} ]] ; then + echo "The QP_ROOT environment variable is not set." + echo "Please reload the quantum_package.rc file." + exit 1 +fi + +read -r -p "Are you sure you want to update QP? [y/N] " response +case "$response" in + [yY][eE][sS]|[yY]) + : + ;; + *) + exit 0 + ;; +esac + +cd ${QP_ROOT} +ninja clean +git pull origin master +ninja + + diff --git a/bin/qpsh b/bin/qpsh new file mode 100755 index 00000000..162b9829 --- /dev/null +++ b/bin/qpsh @@ -0,0 +1,15 @@ +#!/bin/bash + +export QP_ROOT=$(dirname $0)/.. + +bash --init-file <(cat << EOF + [[ -f /etc/bashrc ]] && source /etc/bashrc + [[ -f ${HOME}/.bashrc ]] && source ${HOME}/.bashrc + source ${QP_ROOT}/quantum_package.rc + qp prompt +EOF +) -i $@ + + + + diff --git a/config/.gitignore b/config/.gitignore new file mode 100644 index 00000000..7103328a --- /dev/null +++ b/config/.gitignore @@ -0,0 +1 @@ +*.cfg diff --git a/config/bull.cfg b/config/bull.cfg new file mode 100644 index 00000000..6a93fdca --- /dev/null +++ b/config/bull.cfg @@ -0,0 +1,61 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : mpiifort -shared-libgcc -shared-intel -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DMPI + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/gfortran.cfg b/config/gfortran.cfg new file mode 100644 index 00000000..f561fcb7 --- /dev/null +++ b/config/gfortran.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -ffree-line-length-none -I . -fPIC +LAPACK_LIB : -lblas -llapack +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -msse4.2 + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -fcheck=all -g + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/gfortran_avx.cfg b/config/gfortran_avx.cfg new file mode 100644 index 00000000..4f45e3a1 --- /dev/null +++ b/config/gfortran_avx.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC +LAPACK_LIB : -llapack -lblas +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -mavx + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -fcheck=all -g + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg new file mode 100644 index 00000000..6c23db11 --- /dev/null +++ b/config/gfortran_debug.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -g -ffree-line-length-none -I . -fPIC +LAPACK_LIB : -lblas -llapack +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 --assert + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/gfortran_mpi.cfg b/config/gfortran_mpi.cfg new file mode 100644 index 00000000..d72160c1 --- /dev/null +++ b/config/gfortran_mpi.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : mpif90 -ffree-line-length-none -I . -g -fPIC +LAPACK_LIB : -lblas -llapack +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DMPI + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -msse4.2 + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast -msse4.2 + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -fcheck=all -g + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/ifort.cfg b/config/ifort.cfg new file mode 100644 index 00000000..866aae3d --- /dev/null +++ b/config/ifort.cfg @@ -0,0 +1,63 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg new file mode 100644 index 00000000..d3fcd1f0 --- /dev/null +++ b/config/ifort_avx.cfg @@ -0,0 +1,63 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -xAVX -O2 -ip -ftz -g + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/ifort_avx_mpi.cfg b/config/ifort_avx_mpi.cfg new file mode 100644 index 00000000..a6784058 --- /dev/null +++ b/config/ifort_avx_mpi.cfg @@ -0,0 +1,64 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : mpiifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DMPI + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/ifort_debug.cfg b/config/ifort_debug.cfg new file mode 100644 index 00000000..32e4d895 --- /dev/null +++ b/config/ifort_debug.cfg @@ -0,0 +1,66 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 --assert + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g + + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone + + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/ifort_mpi.cfg b/config/ifort_mpi.cfg new file mode 100644 index 00000000..5c3b1782 --- /dev/null +++ b/config/ifort_mpi.cfg @@ -0,0 +1,64 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : mpiifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DMPI + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/travis.cfg b/config/travis.cfg new file mode 100644 index 00000000..93e63f7b --- /dev/null +++ b/config/travis.cfg @@ -0,0 +1,65 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -ffree-line-length-none -I . -g -fPIC +LAPACK_LIB : -llapack -lblas +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 --assert + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -march=native + + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast -fimplicit-none + + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant + + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/configure b/configure new file mode 100755 index 00000000..3f532061 --- /dev/null +++ b/configure @@ -0,0 +1,449 @@ +#!/bin/bash +# +# Quantum Package configuration script +# + +TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1 +eval set -- "$TEMP" + +export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )" +echo "QP_ROOT="$QP_ROOT + + +function help() +{ + cat < | --config= + $(basename $0) -h | --help + $(basename $0) -i | --install= + +Options: + -c, --config= Define a COMPILATION configuration file, + in "${QP_ROOT}/config/". + -h, --help Print the HELP message + -i, --install= INSTALL . Use at your OWN RISK: + no support will be provided for the installation of + dependencies. + +Example: + ./$(basename $0) -c config/gfortran.cfg + +Note: + Users are encouraged to create their own configuration files instead of + modifying the existing ones. + +EOF + exit +} + +function error() { + >&2 echo "$(basename $0): $@" + exit 2 +} + +function execute () { + local _command + echo "Executing:" + while read -r line; do + echo " " $line + _command+="${line} ;" + done + sleep 1 + echo "" + printf "\e[0;94m" + ( eval "set -x ; $_command set +x" ) || exit -1 + printf "\e[m" + echo "" +} + +PACKAGES="" +OCAML_PACKAGES="ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt" + +while true ; do + case "$1" in + -c|--config) + case "$2" in + "") help ; break;; + *) if [[ -f $2 ]] ; then + CONFIG="$2" + else + error "error: configuration file $2 not found." + exit 1 + fi + esac + shift 2;; + -i|--install) + case "$2" in + "") help ; break;; + *) PACKAGES="${PACKAGE} $2" + esac + shift 2;; + -h|-help|--help) + help + exit 0;; + --) shift ; break ;; + *) + error $(basename $0)": unknown option $1, try --help" + exit 2;; + esac +done + +# Trim leading and trailing spaces +PACKAGES=$(echo $PACKAGES | xargs) + +echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc + +source quantum_package.rc + + + +function fail() { + echo "You can try to install it using the -i option." + echo "Please refer to INSTALL.rst to install the missing dependencies." + exit 1 +} + +function success() { + echo "" + echo "Configuration successful." + exit 1 +} + +function download() { + echo "Downloading $1" + echo "" + printf "\e[0;34m" + wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1" + printf "\e[m" + echo "Saved dowloaded file as $2" + echo "" +} + +function not_found() { + echo 'not_found' +} + +function find_exe() { + which $1 2> /dev/null || not_found +} + +function find_python_lib() { + python2 -c "import $1" &> /dev/null && echo "$1" || not_found +} + +function find_lib() { + echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c + gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null + if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then + rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c + echo "$lib" + else + rm "${QP_ROOT}"/external/tmp.c + not_found + fi +} + +function find_dir() { + if [[ -d $1 ]] ; then + echo "$1" + else + not_found + fi +} + + +if [[ "${PACKAGES}.x" != ".x" ]] ; then + printf "\e[0;31m" + echo "" + echo "#########################################################" + echo "# #" + echo "# Automatic installation of dependencies #" + echo "# #" + echo "# USE AT YOUR OWN RISK : #" + echo "# No support will be provided by the quantum package #" + echo "# developers for the installation of external software. #" + echo "# #" + echo "# You may refer to the INSTALL.rst file for help. #" + echo "# #" + echo "#########################################################" + printf "\e[m" + echo "" + sleep 1 +fi + +if [[ ${PACKAGES} = all ]] ; then + PACKAGES="zlib ninja irpf90 zeromq f77zmq ocaml ezfio docopt resultsFile bats" +fi + + +for PACKAGE in ${PACKAGES} ; do + + if [[ ${PACKAGE} = ninja ]] ; then + + download \ + "https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip" \ + "${QP_ROOT}"/external/ninja.zip + execute << EOF + rm -f "\${QP_ROOT}"/bin/ninja + unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin +EOF + + + elif [[ ${PACKAGE} = irpf90 ]] ; then + + # When changing version of irpf90, don't forget to update etc/irpf90.rc + download \ + "https://gitlab.com/scemama/irpf90/-/archive/v1.7.5/irpf90-v1.7.5.tar.gz" \ + "${QP_ROOT}"/external/irpf90.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file irpf90.tar.gz + rm irpf90.tar.gz + cd irpf90-* + make +EOF + + + elif [[ ${PACKAGE} = zeromq ]] ; then + + download \ + "https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" \ + "${QP_ROOT}"/external/zeromq.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file zeromq.tar.gz + rm zeromq.tar.gz + cd zeromq-* + ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no + make + make install +EOF + + + elif [[ ${PACKAGE} = f77zmq ]] ; then + + download \ + "https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" \ + "${QP_ROOT}"/external/f77_zmq.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file f77_zmq.tar.gz + rm f77_zmq.tar.gz + cd f77_zmq-* + export ZMQ_H="\$QP_ROOT"/include/zmq.h + make + cp libf77zmq.a "\${QP_ROOT}"/lib + cp libf77zmq.so "\${QP_ROOT}"/lib + cp f77_zmq_free.h "\${QP_ROOT}"/include +EOF + + + elif [[ ${PACKAGE} = ocaml ]] ; then + + download \ + "https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" \ + "${QP_ROOT}"/external/opam_installer.sh + + if [[ -n ${TRAVIS} ]] ; then + # Special commands for Travis CI + chmod +x "${QP_ROOT}"/external/opam_installer.sh + rm --force ${QP_ROOT}/bin/opam + export OPAMROOT=${HOME}/.opam + cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup +${QP_ROOT}/bin + + +EOF + + rm ${QP_ROOT}/external/opam_installer.sh + source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true + + ${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \ + --yes --comp=4.07.0 + + eval $(${QP_ROOT}/bin/opam env) + opam install -y ${OCAML_PACKAGES} || exit 1 + else + # Conventional commands + execute << EOF + chmod +x "\${QP_ROOT}"/external/opam_installer.sh + rm --force \${QP_ROOT}/bin/opam + export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam} + echo \${QP_ROOT}/bin \ + | sh \${QP_ROOT}/external/opam_installer.sh + rm \${QP_ROOT}/external/opam_installer.sh + source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true + \${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \ + --yes --comp=4.07.0 + eval \$(\${QP_ROOT}/bin/opam env) + opam install -y \${OCAML_PACKAGES} || exit 1 +EOF + fi + + + elif [[ ${PACKAGE} = ezfio ]] ; then + + download \ + "https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz" \ + "${QP_ROOT}"/external/ezfio.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file ezfio.tar.gz + rm -rf ezfio + mv EZFIO-* ezfio +EOF + + + elif [[ ${PACKAGE} = zlib ]] ; then + + download \ + "https://www.zlib.net/zlib-1.2.11.tar.gz" \ + "${QP_ROOT}"/external/zlib.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file zlib.tar.gz + rm zlib.tar.gz && \ + cd zlib-*/ + ./configure --prefix=${QP_ROOT} && \ + make && make install +EOF + + + elif [[ ${PACKAGE} = docopt ]] ; then + + download \ + "https://github.com/docopt/docopt/archive/0.6.2.tar.gz" \ + "${QP_ROOT}"/external/docopt.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file docopt.tar.gz + mv docopt-*/docopt.py "\${QP_ROOT}/external/Python" + rm --recursive --force -- docopt-*/ docopt.tar.gz +EOF + + + elif [[ ${PACKAGE} = resultsFile ]] ; then + + download \ + "https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz" \ + "${QP_ROOT}"/external/resultsFile.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file resultsFile.tar.gz + mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/" + rm --recursive --force resultsFile-master resultsFile.tar.gz +EOF + + elif [[ ${PACKAGE} = bats ]] ; then + + download \ + "https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" \ + "${QP_ROOT}"/external/bats.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar -zxf bats.tar.gz + ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT}) + rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz +EOF + + fi + + +done + + +NINJA=$(find_exe ninja) +if [[ ${NINJA} = $(not_found) ]] ; then + error "Ninja is not installed." + fail +fi + +IRPF90=$(find_exe irpf90) +if [[ ${IRPF90} = $(not_found) ]] ; then + error "IRPf90 is not installed." + fail +fi + +ZEROMQ=$(find_lib -lzmq) +if [[ ${ZEROMQ} = $(not_found) ]] ; then + error "ZeroMQ is not installed." + fail +fi + +F77ZMQ=$(find_lib -lzmq -lf77zmq) +if [[ ${F77ZMQ} = $(not_found) ]] ; then + error "Fortran binding of ZeroMQ (f77zmq) is not installed." + fail +fi + +OPAM=$(find_exe opam) +if [[ ${OPAM} = $(not_found) ]] ; then + error "OPAM (ocaml) package manager is not installed." + fail +fi + +OCAML=$(find_exe ocaml) +if [[ ${OCAML} = $(not_found) ]] ; then + error "OCaml compiler is not installed." + fail +fi + +EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) +if [[ ${EZFIO} = $(not_found) ]] ; then + error "EZFIO is not installed." + fail +fi + +ZLIB=$(find_lib -lz) +if [[ ${ZLIB} = $(not_found) ]] ; then + error "Zlib is not installed." + fail +fi + +DOCOPT=$(find_python_lib docopt) +if [[ ${DOCOPT} = $(not_found) ]] ; then + error "docopt is not installed." + fail +fi + +RESULTSFILE=$(find_python_lib resultsFile) +if [[ ${RESULTSFILE} = $(not_found) ]] ; then + error "resultsFile is not installed." + fail +fi + +printf "\e[0;34m" +echo " ___________________________ " +echo "< All dependencies installed. >" +echo " --------------------------- " +echo " \ ^__^ " +echo " \ (oo)\_______ " +echo " (__)\ )\/\. " +echo " ||----w | " +echo " || || " +echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" +printf "\e[m\n" + + +if [[ -n $CONFIG ]] ; then + + "${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}" +fi + +if [[ -f ${QP_ROOT}/build.ninja ]] ; then + [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)" +else + echo "" + echo "${QP_ROOT}/build.ninja does not exist," + echo "you need to specify the COMPILATION configuration file." + echo "See ./configure --help for more details." + echo "" +fi + +exit 0 + + + diff --git a/data/.gitignore b/data/.gitignore new file mode 100644 index 00000000..3401c0fe --- /dev/null +++ b/data/.gitignore @@ -0,0 +1,3 @@ +executables +ezfio_defaults +list_element.txt diff --git a/data/README.rst b/data/README.rst new file mode 100644 index 00000000..2ee32a3d --- /dev/null +++ b/data/README.rst @@ -0,0 +1,9 @@ +==== +Data +==== + + +This directory contains all the data files needed for the Quantum Package. + +The `basis` directory contains some of the most popular basis sets, and the +`pseudo` directory contains pseudopotential data. diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst new file mode 100644 index 00000000..02b23f20 --- /dev/null +++ b/data/basis/00_README.rst @@ -0,0 +1,266 @@ +# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal + +# File Name on EMSL BSE Description + +3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +3-21gsp '3-21GSP' VDZD Valence Double Zeta +3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization +3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms +4-22gsp '4-22GSP' VDZD Valence Double Zeta +4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +5zp '5ZP' All-electron 5 zeta plus polarization functions. +6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms +6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization +6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms +6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms +6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen +6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms +6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms +6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms +6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms +6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar) +6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar) +6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms +6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions +6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms +6zp '6ZP' All-electron 6 zeta plus polarization functions +ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms +ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials +ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials +ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials +ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality +apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. +aug-5zp 'A5ZP' All-electron augmented 5ZP. +aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse +aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse +aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms +aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms +aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar) +aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms +aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms +aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse +aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse +aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms +aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization +aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms +aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization +aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms +aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms +aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization +aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core +aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms +aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization +aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms +aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization +aug-dzp 'ADZP' All-electron augmented DZP. +aug-pc-0 'aug-pc-0' N/A +aug-pc-1 'aug-pc-1' N/A +aug-pc-2 'aug-pc-2' N/A +aug-pc-3 'aug-pc-3' N/A +aug-pc-4 'aug-pc-4' N/A +aug-pcj-0_2006 'aug-pcJ-0_2006' N/A +aug-pcj-0 'aug-pcJ-0' N/A +aug-pcj-1_2006 'aug-pcJ-1_2006' N/A +aug-pcj-1 'aug-pcJ-1' N/A +aug-pcj-2_2006 'aug-pcJ-2_2006' N/A +aug-pcj-2 'aug-pcJ-2' N/A +aug-pcj-3_2006 'aug-pcJ-3_2006' N/A +aug-pcj-3 'aug-pcJ-3' N/A +aug-pcj-4_2006 'aug-pcJ-4_2006' N/A +aug-pcj-4 'aug-pcJ-4' N/A +aug-pcS-0 'aug-pcS-0' N/A +aug-pcS-1 'aug-pcS-1' N/A +aug-pcs-2 'aug-pcS-2' N/A +aug-pcs-3 'aug-pcS-3' N/A +aug-pcs-4 'aug-pcS-4' N/A +aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized +aug-pcsseg-0 'aug-pcSseg-0' N/A +aug-pcsseg-1 'aug-pcSseg-1' N/A +aug-pcsseg-2 'aug-pcSseg-2' N/A +aug-pcsseg-3 'aug-pcSseg-3' N/A +aug-pcsseg-4 'aug-pcSseg-4' N/A +aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms +aug-qzp 'AQZP' All-electron augmented QZP. +aug-tzp 'ATZP' All-electron augmented TZP. +cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions +cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pcv5z 'cc-pCV5Z' N/A +cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar +cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core +cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core +cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core +cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials +cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization +cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt +cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms +cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms +cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms +cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms +cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials +cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt +cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials +cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization +cc-pvqz-pp 'cc-pVQZ-PP' N/A +cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms. +cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set. +cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials +cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization +cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt +cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core +cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization +cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt +cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core +cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A +cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core +cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization +cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A +cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core +cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization +chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization +chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse +d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse +d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions +def2-qzvp 'Def2-QZVP' N/A +def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions +def2-qzvpp 'Def2-QZVPP' N/A +def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions +def2-sv_p 'Def2-SV(P)' N/A +def2-svp 'Def2-SVP' N/A +def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions +def2-tzvp 'Def2-TZVP' N/A +def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions +def2-tzvpp 'Def2-TZVPP' N/A +dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO +dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions +dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse +dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms +dzp 'DZP' All-electron double zeta plus polarization functions. +dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms +dzq 'DZQ' N/A +dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO +dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT +dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT +ecp10mdf 'ECP10MDF' N/A +ecp60mdf 'ECP60MDF' N/A +iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms +iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms +jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers +jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers +jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers +jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. +jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP +lanl08f 'LANL08(f)' uncontracted basis set + f polarization +lanl08 'LANL08' Uncontracted basis set +lanl08+ 'LANL08+' uncontracted basis set + diffuse d function +lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP +lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP +lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions +lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization +lanl2tz 'LANL2TZ' N/A +lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function +m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals +maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z. +maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ. +maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z. +maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ +maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z +maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ. +may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers +may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP +mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set. +midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms +midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO +mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO +pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms +pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms +pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms +pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms +qzp 'QZP' All-electron quadruple zeta plus polarization functions. +rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP +rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP +rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP +sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A +sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO +sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row +sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO +sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO +sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization +svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse +svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg +svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms +svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg +svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions +svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions +tzp 'TZP' All-electron triple zeta plus polarization functions. +tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT +ugbs 'UGBS' UGBS basis by de Castro and Jorge +uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest) +uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate) +uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large) +uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large) +vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP +vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP +vtz_ahlrichs 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/dev/null +++ b/data/module_gitignore @@ -0,0 +1,59 @@ +IRPF90_temp/ +IRPF90_man/ +build.ninja +irpf90.make +ezfio_interface.irp.f +irpf90_entities +tags +Makefile +ao_basis +ao_one_e_ints +ao_two_e_erf_ints +ao_two_e_ints +aux_quantities +becke_numerical_grid +bitmask +cis +cisd +cipsi +davidson +davidson_dressed +davidson_undressed +density_for_dft +determinants +dft_keywords +dft_utils_in_r +dft_utils_one_e +dft_utils_two_body +dressing +dummy +electrons +ezfio_files +fci +generators_cas +generators_full +hartree_fock +iterations +kohn_sham +kohn_sham_rs +mo_basis +mo_guess +mo_one_e_ints +mo_two_e_erf_ints +mo_two_e_ints +mpi +mrpt_utils +nuclei +perturbation +pseudo +psiref_cas +psiref_utils +scf_utils +selectors_cassd +selectors_full +selectors_utils +single_ref_method +slave +tools +utils +zmq diff --git a/data/pseudo/bfd b/data/pseudo/bfd new file mode 100644 index 00000000..8dfaffaf --- /dev/null +++ b/data/pseudo/bfd @@ -0,0 +1,552 @@ +H GEN 0 0 +3 +1.00000000 1 4.47692410 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4.67979490 + 37103.89380181 2 4.71510215 + 33.41750090 3 3.29732864 +6 + 959.05010082 2 5.01134618 + -943.54843009 2 3.64529189 + -6456.16063099 2 4.20510279 + 637.70704529 2 2.74283267 + -1479.66774202 2 3.00605599 + 7299.12201388 2 3.90198120 +6 + -121.63220275 2 3.86324469 + 131.70125226 2 3.08695111 + 5447.27282828 2 5.92092153 + -52.94814165 2 2.63467524 + 559.83762330 2 5.08437179 + -5953.16139883 2 5.86183616 + +Ar GEN 10 2 +6 + 8.00000000 1 5.17746158 + -76.72264736 2 5.90884243 + 56.16280755 2 3.53735685 + -660.63282107 2 4.53072721 + 661.63282107 2 4.90879705 + 41.41969264 3 3.95156133 +6 + 496.48392385 2 3.21092458 + -479.29969508 2 3.39224537 + -12086.26924659 2 4.28061928 + 37151.97923364 2 4.62803105 + 496310.90908097 2 5.10487541 + -521375.61810527 2 5.08995306 +6 + -1901.02320099 2 5.53714820 + 1911.87432982 2 4.52372637 + -127.53875733 2 2.45115265 + 198.78501467 2 2.62001527 + -976.26297293 2 3.97593759 + 906.01814260 2 6.12659776 + + + + diff --git a/data/qp.png b/data/qp.png new file mode 100644 index 00000000..777e5ac0 Binary files /dev/null and b/data/qp.png differ diff --git a/data/qp2.png b/data/qp2.png new file mode 100644 index 00000000..f15ded98 Binary files /dev/null and b/data/qp2.png differ diff --git a/docs/.gitignore b/docs/.gitignore new file mode 100644 index 00000000..8e38ac0f --- /dev/null +++ b/docs/.gitignore @@ -0,0 +1,2 @@ + +build diff --git a/docs/INSTALL.md b/docs/INSTALL.md new file mode 100644 index 00000000..a3a19f5f --- /dev/null +++ b/docs/INSTALL.md @@ -0,0 +1,6 @@ +Requirements for the documentation +================================== + + pip install sphinx + pip install sphinx_rtd_theme + pip install sphinxcontrib-bibtex diff --git a/docs/Makefile b/docs/Makefile new file mode 100644 index 00000000..7cb79bf2 --- /dev/null +++ b/docs/Makefile @@ -0,0 +1,23 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line. +SPHINXOPTS = +SPHINXBUILD = sphinx-build +SOURCEDIR = source +BUILDDIR = build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile auto + +auto: + cd source ; python2 auto_generate.py + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + diff --git a/docs/_config.yml b/docs/_config.yml new file mode 100644 index 00000000..cc35c1df --- /dev/null +++ b/docs/_config.yml @@ -0,0 +1 @@ +theme: jekyll-theme-modernist \ No newline at end of file diff --git a/docs/ref b/docs/ref new file mode 100644 index 00000000..065b2cde --- /dev/null +++ b/docs/ref @@ -0,0 +1,24 @@ +* To reference the QP program prog, use :ref:`.prog.` + +* See docs/source/_static/links.rst file for many useful macros +* option provider :option:`name_of_module provider` +* subroutine :c:func:`my_subroutine` +* module :ref:`module` +* provider :c:data:`my_subroutine` +* qp_command :ref:`qp_command` +* linux command :command:`qp_command` +* linux command with option :command:`qp_command -o` +* environment variable :envvar:`VARIABLE` +* file :file:`filename` +* for a file to be referenced, type +.. _myref: +in the head of the file. +(see https://www.sphinx-doc.org/en/1.7/markup/inline.html) +Then, to reference for "myref" just type :ref:`myref` +* roles like warning, note, etc : see http://www.sphinx-doc.org/en/1.6/markup/para.html +* URL : ``_ + or use `IRPF90`_ and define + _IRPF90: http://irpf90.ups-tlse.fr + somewhere +* References of published results with QP should be added into docs/source/research.bib in bibtex + format diff --git a/docs/requirements.txt b/docs/requirements.txt new file mode 100644 index 00000000..b73f3706 --- /dev/null +++ b/docs/requirements.txt @@ -0,0 +1,2 @@ +sphinxcontrib-bibtex==0.4.0 +sphinx-rtd-theme==0.4.2 diff --git a/docs/source/Makefile b/docs/source/Makefile new file mode 100644 index 00000000..bf51e44b --- /dev/null +++ b/docs/source/Makefile @@ -0,0 +1,9 @@ +default: + ./auto_generate.py + make -C ../ html + rm -rf ../build/man/ + make -C ../ man + cp -r ../build/man/* $(QP_ROOT)/man/ +clean: + make -C ../ clean + rm modules/*.rst diff --git a/docs/source/_static/cn3_energy.png b/docs/source/_static/cn3_energy.png new file mode 100644 index 00000000..5f595320 Binary files /dev/null and b/docs/source/_static/cn3_energy.png differ diff --git a/docs/source/_static/links.rst b/docs/source/_static/links.rst new file mode 100644 index 00000000..f95e3e70 --- /dev/null +++ b/docs/source/_static/links.rst @@ -0,0 +1,88 @@ +.. _Autoconf: http://www.gnu.org/software/autoconf +.. _Bats: https://github.com/sstephenson/bats +.. _BLAS: http://www.netlib.org/blas/ +.. _Core: https://opensource.janestreet.com/core/ +.. _Dice: https://sanshar.github.io/Dice/ +.. _EMSL_Basis_Set_Exchange_Local: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local +.. _EZFIO: http://gitlab.com/scemama/EZFIO +.. _external plugins: https://gitlab.com/scemama/qp_plugins +.. _GAMESS: https://www.msg.chem.iastate.edu/gamess/ +.. _GNU make: http://www.gnu.org/software/make +.. _GNU Patch: http://savannah.gnu.org/projects/patch +.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm +.. _IRPF90: http://irpf90.ups-tlse.fr +.. _LAPACK: http://www.netlib.org/lapack/ +.. _Molden: http://cheminf.cmbi.ru.nl/molden/ +.. _NECI: https://github.com/ghb24/NECI_STABLE +.. _Ninja: https://ninja-build.org/ +.. _NWChem: http://www.nwchem-sw.org/ +.. _OCaml: http://ocaml.org/ +.. _OPAM: http://opam.ocaml.org/ +.. _Olympe: https://www.calmip.univ-toulouse.fr/spip.php?article582&lang=fr +.. _Python: http://www.python.org +.. _QMC=Chem: https://gitlab.com/scemama/qmcchem +.. _QMCPack: https://qmcpack.org +.. _resultsFile: http://gitlab.com/scemama/resultsFile +.. _SLURM: https://slurm.schedmd.com/ +.. _ZeroMQ: http://zeromq.org/ +.. _Zlib: http://zlib.net + + +.. |Bats| replace:: `Bats`_ +.. |BLAS| replace:: `BLAS`_ +.. |EZFIO| replace:: `EZFIO`_ +.. |GAMESS| replace:: `GAMESS`_ +.. |IRPF90| replace:: `IRPF90`_ +.. |LAPACK| replace:: `LAPACK`_ +.. |Ninja| replace:: `Ninja`_ +.. |OCaml| replace:: `OCaml`_ +.. |OPAM| replace:: `OPAM`_ +.. |Python| replace:: `Python`_ +.. |qp| replace:: *Quantum Package* +.. |resultsFile| replace:: `resultsFile`_ +.. |SLURM| replace:: `SLURM`_ +.. |ZeroMQ| replace:: `ZeroMQ`_ + +.. |AO| replace:: :abbr:`AO (Atomic Orbital)` +.. |AOs| replace:: :abbr:`AOs (Atomic Orbitals)` +.. |CAS| replace:: :abbr:`CAS (Complete Active Space)` +.. |CAS-SD| replace:: :abbr:`CAS-SD (Complete Active Space plus all Singles and Doubles)` +.. |CCD| replace:: :abbr:`CCD (Coupled Cluster with Double Excitations)` +.. |CCSD| replace:: :abbr:`CCSD (Coupled Cluster with Single and Double Excitations)` +.. |CID| replace:: :abbr:`CID (Configuration Interaction with Double Excitations)` +.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)` +.. |CI| replace:: :abbr:`CI (Configuration Interaction)` +.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)` +.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)` +.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)` +.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)` +.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)` +.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)` +.. |HF| replace:: :abbr:`HF (Hartree-Fock)` +.. |MO| replace:: :abbr:`MO (Molecular Orbital)` +.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)` +.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)` +.. |MPI| replace:: :abbr:`MPI (Message Passing Interface)` +.. |MRCC| replace:: :abbr:`MRCC (Multi-Reference Coupled Cluster)` +.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)` +.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)` +.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)` +.. |rst| replace:: :abbr:`RST (ReStructured Text)` +.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)` +.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)` +.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)` +.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)` +.. |sCI| replace:: :abbr:`sCI (Selected-CI)` +.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)` +.. |CASSCF| replace:: |CAS| - |SCF| +.. |FCIQMC| replace:: |FCI| - |QMC| + +.. |kalpha| replace:: :math:`|\alpha \rangle` +.. |H| replace:: :math:`\hat H` +.. |Psi| replace:: :math:`|\Psi \rangle` +.. |S^2| replace:: :math:`\widehat{S^2}` +.. |true| replace:: ``true`` +.. |false| replace:: ``false`` +.. |README| replace:: :file:`README.rst` +.. |NEED| replace:: :file:`NEED` + diff --git a/docs/source/_static/qp.png b/docs/source/_static/qp.png new file mode 100644 index 00000000..777e5ac0 Binary files /dev/null and b/docs/source/_static/qp.png differ diff --git a/docs/source/_static/qp2.png b/docs/source/_static/qp2.png new file mode 100644 index 00000000..f15ded98 Binary files /dev/null and b/docs/source/_static/qp2.png differ diff --git a/docs/source/_static/speedup_davidson.png b/docs/source/_static/speedup_davidson.png new file mode 100644 index 00000000..70e60f54 Binary files /dev/null and b/docs/source/_static/speedup_davidson.png differ diff --git a/docs/source/_static/speedup_pt2.png b/docs/source/_static/speedup_pt2.png new file mode 100644 index 00000000..ec0c27ae Binary files /dev/null and b/docs/source/_static/speedup_pt2.png differ diff --git a/docs/source/appendix/LICENSE b/docs/source/appendix/LICENSE new file mode 100644 index 00000000..23cb7903 --- /dev/null +++ b/docs/source/appendix/LICENSE @@ -0,0 +1,339 @@ + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. 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It is safest +to attach them to the start of each source file to most effectively +convey the exclusion of warranty; and each file should have at least +the "copyright" line and a pointer to where the full notice is found. + + {description} + Copyright (C) {year} {fullname} + + This program is free software; you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation; either version 2 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License along + with this program; if not, write to the Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + +Also add information on how to contact you by electronic and paper mail. + +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: + + Gnomovision version 69, Copyright (C) year name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + {signature of Ty Coon}, 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. diff --git a/docs/source/appendix/benchmarks.rst b/docs/source/appendix/benchmarks.rst new file mode 100644 index 00000000..9369f884 --- /dev/null +++ b/docs/source/appendix/benchmarks.rst @@ -0,0 +1,158 @@ +Benchmarks +========== + +The determinant selection, MR-PT2 and diagonalization are parallelized with +distributed parallelism. Benchmarks for the [NH2-CH-NH2]+ molecule in the +aug-cc-pVDZ basis set are presented with up to 50 nodes (1800 cores) on +CALMIP's `Olympe`_ supercomputer, and 200 nodes (9600 cores) on GENCI's +`Irene`_ supercomputer. This represents an active space of 18 electrons +in 111 MOs. + +- Nodes of Olympe have two Skylake sockets, 2x18 cores @ 2.3GHz. +- Nodes of Irene have two Skylake sockets, 2x24 cores @ 2.7GHz. + +Convergence of the energy +------------------------- + +.. figure:: /_static/cn3_energy.png + :alt: Convergence of the energy. + + Convergence of the variational energy, with and without the PT2 correction. + Both energies converge to the (frozen core) FCI energy. + The plot is displayed for the ground state and for the 1st excited state. + + +Variational energy +^^^^^^^^^^^^^^^^^^ + +================ ================ ================ =============== + Number of dets Ground state Excited state Excitation (eV) +================ ================ ================ =============== + 7 -149.489 186 -149.207 354 7.67 + 123 -149.536 265 -149.261 860 7.47 + 3 083 -149.685 606 -149.404 450 7.65 + 29 409 -149.826 151 -149.547 275 7.59 + 168 595 -149.900 352 -149.626 058 7.46 + 1 322 537 -149.946 655 -149.675 032 7.39 + 8 495 334 -149.972 032 -149.704 145 7.29 + 9 356 952 -149.973 375 -149.706 822 7.25 + 42 779 636 -149.987 370 -149.721 470 7.24 + 186 978 487 -149.998 582 -149.733 039 7.23 +================ ================ ================ =============== + + +Variational energy + PT2 correction +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +================ ================ ================ =============== + Number of dets Ground state Excited state Excitation (eV) +================ ================ ================ =============== + 7 -150.161 107 -149.904 883 6.97 + 123 -150.116 958 -149.849 465 7.28 + 3 083 -150.043 5(2) -149.780 8(2) 7.15 + 29 409 -150.022 2(2) -149.758 3(2) 7.18 + 168 595 -150.019 9(1) -149.754 5(1) 7.22 + 1 322 537 -150.017 89(7) -149.752 55(7) 7.22 + 8 495 334 -150.015 97(4) -149.750 87(5) 7.21 + 9 356 952 -150.015 89(3) -149.750 66(3) 7.22 + 42 959 496 -150.016 75(2) -149.751 88(2) 7.21 + 186 978 487 -150.017 51(2) -149.752 90(2) 7.20 +================ ================ ================ =============== + + +Davidson's diagonalization +-------------------------- + +We present the parallel speedup curve, and the wall-clock time in seconds +required to compute one iteration for two wave functions measured on Olympe +and Irene. + +.. figure:: /_static/speedup_davidson.png + :alt: Parallel speedup of Davidson's diagonalization. + + Parallel speedup of Davidson's diagonalization measured on Olympe and Irene. + +Olympe +^^^^^^ + +======================= ====================== ======================= +Number of 36-core Nodes 9 356 952 determinants 42 959 496 determinants +======================= ====================== ======================= + 1 775.55 11 198.70 + 5 169.88 2 288.58 + 10 93.22 1 213.95 + 20 56.86 626.41 + 30 43.76 445.65 + 40 36.18 350.25 + 50 33.67 295.25 +======================= ====================== ======================= + + +Irene +^^^^^ + +======================= ====================== ======================= +Number of 48-core Nodes 9 356 952 determinants 42 959 496 determinants +======================= ====================== ======================= + 1 572.98 9 154.30 * + 10 72.55 922.07 + 25 38.88 412.34 + 50 27.95 241.35 + 75 27.54 183.63 + 100 27.86 165.68 + 150 28.14 134.05 + 200 27.77 134.64 +======================= ====================== ======================= + + +PT2 correction +-------------- + +We present the parallel speedup curve, and the wall-clock time in seconds +required to compute the PT2 correction for two wave functions measured on +Olympe and Irene. + + +.. figure:: /_static/speedup_pt2.png + :alt: Parallel speedup of the PT2 computation of the ground state. + + Parallel speedup of the PT2 computation of the ground state measured + on Olympe and Irene. + + +Olympe +^^^^^^ + +======================= ====================== ======================= +Number of 36-core Nodes Ground state (9.3M) Excited state (9.3M) +======================= ====================== ======================= + 1 7 883.74 9 829.19 + 5 1 629.06 2 022.36 + 10 832.89 1 029.91 + 20 440.76 537.37 + 30 303.31 378.69 + 40 246.12 296.31 + 50 201.84 241.55 +======================= ====================== ======================= + + +Irene +^^^^^ + +======================= ====================== ======================= ====================== ======================= +Number of 48-core Nodes Ground state (9.3M) Excited state (9.3M) Ground state (42.9M) Excited state (42.9M) +======================= ====================== ======================= ====================== ======================= + 1 4 935.81 6 152.29 24 586.62 37 440.59 + 10 525.95 652.23 2 458.66 3 086.19 + 25 237.47 286.06 1 041.69 1 295.43 + 50 144.39 174.12 588.35 724.25 + 75 109.13 129.17 446.74 537.59 + 100 100.75 103.43 367.21 450.32 + 150 82.04 91.77 298.63 358.25 + 200 75.62 85.25 268.96 312.23 +======================= ====================== ======================= ====================== ======================= + + + + + diff --git a/docs/source/appendix/contributors.rst b/docs/source/appendix/contributors.rst new file mode 100644 index 00000000..453560aa --- /dev/null +++ b/docs/source/appendix/contributors.rst @@ -0,0 +1,48 @@ +============ +Contributors +============ + +The |qp| is maintained by + +Anthony Scemama + | `Laboratoire de Chimie et Physique Quantiques `_, + | CNRS - Université Paul Sabatier + | Toulouse, France + | scemama@irsamc.ups-tlse.fr + + +Emmanuel Giner + | `Laboratoire de Chimie Theorique `_ + | CNRS - Sorbonne Université + | Paris, France + | emmanuel.giner@lct.jussieu.fr + + +Thomas Applencourt + | `Argonne Leadership Computing Facility `_ + | Argonne, USA + | tapplencourt@anl.gov + + + +The following people have contributed (by alphabetical order): + +* Anouar Benali +* Chandler Bennet +* Michel Caffarel +* Grégoire David +* Madeline Galbraith +* Yann Garniron +* Kevin Gasperich +* Pierre-François Loos +* Barry Moore +* Julien Paquier +* Barthélémy Pradines +* Lorenzo Tenti +* Julien Toulouse +* Mikaël Véril + + +If you have contributed and don't appear in this list, please modify this file +and submit a pull request. + diff --git a/docs/source/appendix/license.rst b/docs/source/appendix/license.rst new file mode 100644 index 00000000..def8f1f7 --- /dev/null +++ b/docs/source/appendix/license.rst @@ -0,0 +1,9 @@ +License +======= + +.. include:: LICENSE + :literal: + + + + diff --git a/docs/source/appendix/research.rst b/docs/source/appendix/research.rst new file mode 100644 index 00000000..992cc1eb --- /dev/null +++ b/docs/source/appendix/research.rst @@ -0,0 +1,8 @@ +Some research made with the |qp| +================================ + +.. bibliography:: /research.bib + :style: unsrt + :all: + + diff --git a/docs/source/auto_generate.py b/docs/source/auto_generate.py new file mode 100755 index 00000000..874b5b8c --- /dev/null +++ b/docs/source/auto_generate.py @@ -0,0 +1,240 @@ +#!/usr/bin/env python2 + +from __future__ import print_function +import os +import sys +import ConfigParser + +from module_handler import get_binaries + + +def generate_modules(abs_module, entities): + """Generates the doc for modules""" + MODULE = os.path.split(abs_module)[-1] + module = MODULE.lower() + if module == "dummy": + return + + with open(os.path.join(abs_module, 'README.rst'), 'r') as f: + readme = f.read() + rst = [ + ".. _module_%s:"%(module), "", + ".. program:: %s"%(module), "", + ".. default-role:: option", "", + readme, "", + ] + + EZFIO = os.path.join(abs_module,'EZFIO.cfg') + if os.path.exists(EZFIO): + rst += ["", "EZFIO parameters", "----------------", ""] + config_file = ConfigParser.ConfigParser() + with open(EZFIO, 'r') as f: + config_file.readfp(f) + for section in config_file.sections(): + doc = config_file.get(section, "doc") + doc = " " + doc.replace("\n", "\n\n ")+"\n" + try: + default = config_file.get(section, "default") + default = " " + "Default: %s\n"%default + except: + default = "" + rst += [".. option:: %s\n"%(section), doc, default] + + providers = [] + subroutines = {} + for k in sorted(entities.keys()): + e = entities[k] + if e["module"].lower() == module.lower(): + if "/" not in e["file"] and e["file"] != "ezfio_interface.irp.f": + if e["type"] == 's': + subroutines[e["name"]] = e + elif e["type"] == 'p': + providers.append(e) + + binaries = [os.path.basename(f) for f in get_binaries(abs_module)] + + if binaries: + rst += ["", "Programs", "--------", ""] + for b in binaries: + try: + b = subroutines[b] + except KeyError: + print("Error: The program %s in %s does not have the same name as the file"% + (b, abs_module)) + sys.exit(1) + rst += [" * :ref:`%s`"%(b["name"])] + + if providers: + rst += ["", "Providers", "---------", ""] + for p in providers: + rst += [p["rst"]] + + if subroutines: + rst += [ "", "Subroutines / functions", "-----------------------", "" ] + for p in sorted(subroutines.keys()): + p = subroutines[p] + if p["name"] in binaries: + continue + rst += [p["rst"]] + + rst_file = os.path.join('modules', module+".rst") + with open(rst_file,'w') as f: + f.write(" \n".join(rst)) + + for b in subroutines: + if b not in binaries: + continue + p = subroutines[b] + rst = [".. _%s:"%(b), "", + ".. program:: %s"%(b), "", + "="*len(b), b, "="*len(b), "", ""] + rst += [line[3:] for line in p["rst"].splitlines()[8:]] + rst_file = os.path.join('programs', b+".rst") + with open(rst_file,'w') as f: + f.write(" \n".join(rst)) + + + +def generate_providers(abs_module): + """ Reads the IRPF90_man pages and returns a dict of dicts describing the + providers. + """ + MODULE = os.path.split(abs_module)[-1] + module = MODULE.lower() + if module == "dummy": + return + + files = {} + entities = {} + mandir = os.path.join(abs_module, 'IRPF90_man') + if not os.path.exists(mandir): + return {} + + for f in os.listdir(mandir): + if f.endswith('.rst'): + continue + filename = os.path.join(mandir, f) + if f not in files: + files[f] = 0 + name = f.split('.')[0] + with open(os.path.join(mandir, name+".rst"), 'r') as g: + rst = g.read() + with open(filename, 'r') as f: + state = 0 + entity = {"decl": [], "doc": [] , + "name": name , "module": module, "rst":rst} + text=f.read() + text_old = None + while text_old != text: + text_old = text + text = text.replace("$"," :math:`",1).replace("$","` ",1) + for line in text.splitlines(): + line = line.rstrip() + if line.startswith(".SH Declaration"): + state = 1 + continue + elif line.startswith(".nf"): continue + elif line.startswith(".ni"): continue + elif line.startswith(".P"): continue + if line.startswith(".SH Description"): + state = 2 + continue + elif line.startswith(".SH File"): + state = 3 + continue + if line.startswith(".SH Need"): + state = 0 + continue + if line.startswith(".SH Instability"): + state = 0 + continue + if line.startswith(".SH Call"): + state = 0 + continue + + if state == 1: + entity["decl"] += [line] + if line.startswith("subroutine") \ + or line.startswith("function ") \ + or " function " in line: + entity["type"] = 's' + else: + entity["type"] = 'p' + elif state == 2: + if line.startswith(".br"): + line = "\n\n" + entity["doc"] += [line] + elif state == 3: + if line.startswith(".br"): + continue + entity["file"] = line.split("/")[-1] + try: + entity["module"] = line.split("/")[-2] + except: pass + break + + entities[entity["name"]] = entity + + return entities + + +def generate_index(entities): + + rst_file = os.path.join('programmers_guide','index_providers.rst') + + with open(rst_file,'w') as f: + rst = [ "Index of Providers", + "------------------", + "" ] + + for e in sorted(entities.keys()): + e = entities[e] + if e["type"] == 'p': + rst.append("* :c:data:`%s`" % (e["name"])) + + rst += [ "", + "Index of Subroutines/Functions", + "------------------------------", + "" ] + + for e in sorted(entities.keys()): + e = entities[e] + if e["type"] == 's': + rst.append("* :c:func:`%s`" % (e["name"])) + + f.write(" \n".join(rst)) + + + +def main(): + + if "QP_ROOT" in os.environ: + QP_ROOT=os.environ["QP_ROOT"] + else: + QP_ROOT="../../" + + SRC = os.path.join(QP_ROOT, "src") + + entities = {} + for abs_module in os.listdir(SRC): + if os.path.islink(os.path.join(SRC,abs_module)): + continue + abs_module = os.path.join(SRC,abs_module) + if os.path.exists( os.path.join(abs_module, "README.rst") ): + read_entities = generate_providers(abs_module) + if read_entities: + for k in read_entities: + entities[k] = read_entities[k] + + for abs_module in os.listdir(SRC): + abs_module = os.path.join(SRC,abs_module) + if os.path.islink(os.path.join(SRC,abs_module)): + continue + if os.path.exists( os.path.join(abs_module, "README.rst") ): + generate_modules(abs_module,entities) + + generate_index(entities) + +if __name__ == '__main__': + main() + diff --git a/docs/source/conf.py b/docs/source/conf.py new file mode 100644 index 00000000..914e55a6 --- /dev/null +++ b/docs/source/conf.py @@ -0,0 +1,207 @@ +# -*- coding: utf-8 -*- +# +# Configuration file for the Sphinx documentation builder. +# +# This file does only contain a selection of the most common options. For a +# full list see the documentation: +# http://www.sphinx-doc.org/en/master/config + +# -- Path setup -------------------------------------------------------------- + +# If extensions (or modules to document with autodoc) are in another directory, +# add these directories to sys.path here. If the directory is relative to the +# documentation root, use os.path.abspath to make it absolute, like shown here. +# +# import os +# import sys +# sys.path.insert(0, os.path.abspath('.')) + + +# -- Project information ----------------------------------------------------- + +project = 'Quantum Package' +copyright = '2018, A. Scemama, E. Giner' +author = 'A. Scemama, E. Giner' + +# The short X.Y version +version = '2.0' +# The full version, including alpha/beta/rc tags +release = '2.0' + + +# -- General configuration --------------------------------------------------- + +# If your documentation needs a minimal Sphinx version, state it here. +# +# needs_sphinx = '1.0' + +with open("_static/links.rst",'r') as f: + rst_epilog = f.read() + +suppress_warnings = [ + 'ref.citation', + 'ref.option' +] + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + 'sphinx.ext.mathjax', +# 'sphinx.ext.imgmath', + 'sphinx.ext.githubpages', + 'sphinxcontrib.bibtex' +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ['_templates'] + +# The suffix(es) of source filenames. +# You can specify multiple suffix as a list of string: +# +# source_suffix = ['.rst', '.md'] +source_suffix = '.rst' + +# The master toctree document. +master_doc = 'index' + +# The language for content autogenerated by Sphinx. Refer to documentation +# for a list of supported languages. +# +# This is also used if you do content translation via gettext catalogs. +# Usually you set "language" from the command line for these cases. +language = None + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +# This pattern also affects html_static_path and html_extra_path. +exclude_patterns = [] + +# The name of the Pygments (syntax highlighting) style to use. +pygments_style = None + + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = 'sphinx_rtd_theme' + +# Theme options are theme-specific and customize the look and feel of a theme +# further. For a list of options available for each theme, see the +# documentation. +# +# html_theme_options = {} + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +html_static_path = ['_static'] + +# Custom sidebar templates, must be a dictionary that maps document names +# to template names. +# +# The default sidebars (for documents that don't match any pattern) are +# defined by theme itself. Builtin themes are using these templates by +# default: ``['localtoc.html', 'relations.html', 'sourcelink.html', +# 'searchbox.html']``. +# +# html_sidebars = {} +html_sidebars = { + '**': [ + 'globaltoc.html', + 'searchbox.html', + ] +} + + +# -- Options for HTMLHelp output --------------------------------------------- + +# Output file base name for HTML help builder. +htmlhelp_basename = 'QuantumPackage' + + +# -- Options for LaTeX output ------------------------------------------------ + +latex_elements = { + # The paper size ('letterpaper' or 'a4paper'). + # + # 'papersize': 'letterpaper', + + # The font size ('10pt', '11pt' or '12pt'). + # + # 'pointsize': '10pt', + + # Additional stuff for the LaTeX preamble. + # + # 'preamble': '\usepackage{physics}\n', + + # Latex figure (float) alignment + # + # 'figure_align': 'htbp', +} + + + +# Grouping the document tree into LaTeX files. List of tuples +# (source start file, target name, title, +# author, documentclass [howto, manual, or own class]). +latex_documents = [ + (master_doc, 'QuantumPackage.tex', 'Quantum Package Documentation', + 'A. Scemama, E. Giner', 'manual'), +] + + +# -- Options for manual page output ------------------------------------------ + +# One entry per manual page. List of tuples +# (source start file, name, description, authors, manual section). +man_pages = [] +qpdoc = ' | Quantum Package >' +import os +for f in os.listdir("users_guide"): + name = f.split('.')[0] + if name not in ["index","quickstart"]: + filename = os.path.join("users_guide",name) + man_pages.append( (filename, name, qpdoc, [author], 1) ) + +for f in os.listdir("programs"): + name = f.split('.')[0] + if name not in []: + filename = os.path.join("programs",name) + man_pages.append( (filename, name, qpdoc, [author], 1) ) + + +# -- Options for Texinfo output ---------------------------------------------- + +# Grouping the document tree into Texinfo files. List of tuples +# (source start file, target name, title, author, +# dir menu entry, description, category) +texinfo_documents = [ + (master_doc, 'QuantumPackage', 'Quantum Package Documentation', + author, 'QuantumPackage', 'One line description of project.', + 'Miscellaneous'), +] + + +# -- Options for Epub output ------------------------------------------------- + +# Bibliographic Dublin Core info. +epub_title = project + +# The unique identifier of the text. This can be a ISBN number +# or the project homepage. +# +# epub_identifier = '' + +# A unique identification for the text. +# +# epub_uid = '' + +# A list of files that should not be packed into the epub file. +epub_exclude_files = ['search.html'] + + +# -- Extension configuration ------------------------------------------------- + diff --git a/docs/source/index.rst b/docs/source/index.rst new file mode 100644 index 00000000..3f0ea0bd --- /dev/null +++ b/docs/source/index.rst @@ -0,0 +1,57 @@ +.. Quantum Package documentation master file, created by + sphinx-quickstart on Thu Oct 18 11:53:23 2018. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +.. include:: intro/intro.rst + + + +.. toctree:: + :maxdepth: 1 + :caption: Introduction + :hidden: + + intro/install + intro/selected_ci + +.. toctree:: + :maxdepth: 1 + :caption: User's guide + :glob: + :hidden: + + users_guide/quickstart + users_guide/interfaces + users_guide/excited_states + users_guide/natural_orbitals + users_guide/printing + users_guide/plugins + users_guide/qp_plugins + users_guide/index + + + +.. toctree:: + :maxdepth: 1 + :caption: Programmer's guide + :hidden: + + programmers_guide/programming + programmers_guide/ezfio + /programmers_guide/plugins + programmers_guide/index + programmers_guide/plugins + + +.. toctree:: + :maxdepth: 1 + :caption: Appendix + :hidden: + + appendix/benchmarks + appendix/research + appendix/license + appendix/contributors + + diff --git a/docs/source/intro/install.rst b/docs/source/intro/install.rst new file mode 100644 index 00000000..058fcd14 --- /dev/null +++ b/docs/source/intro/install.rst @@ -0,0 +1,2 @@ +.. include:: ../../../INSTALL.rst + diff --git a/docs/source/intro/intro.rst b/docs/source/intro/intro.rst new file mode 100644 index 00000000..aecd072d --- /dev/null +++ b/docs/source/intro/intro.rst @@ -0,0 +1,84 @@ +======== +The |qp| +======== + +.. image:: /_static/qp2.png + :align: center + :width: 200px + :alt: Quantum Package + + +What it is +========== + +The |qp| is an open-source **programming environment** for quantum chemistry. +It has been built from the **developper** point of view in order to help +the design of new quantum chemistry methods, +especially for `wave function theory `_ (|WFT|). + +From the **user** point of view, the |qp| proposes a stand-alone path +to use optimized selected configuration interaction |sCI| based on the +|CIPSI| algorithm that can efficiently reach near-full configuration interaction +|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`). +To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`. + + +The main goal is the development of selected configuration interaction |sCI| +methods and multi-reference perturbation theory |MRPT| in the +determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory `_ |KS-DFT| and `range-separated hybrids `_ |RSH|. + +The determinant-driven framework allows the programmer to include any arbitrary set of +determinants in the variational space, and thus gives a complete freedom in the methodological +development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at ``_). + +All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies +the collaborative development, and the development of new features. + + + +What it is not +============== + +The |qp| is *not* a general purpose quantum chemistry program. +First of all, it is a *library* to develop new theories and algorithms in quantum chemistry. +Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs. + +The |qp| has been designed specifically for |sCI|, so all the +algorithms which are programmed are not adapted to run SCF or DFT calculations +on thousands of atoms. Currently, the systems targeted have less than 600 +molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``). + +The |qp| is *not* a massive production code. For conventional +methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the +existing standard production codes which are designed to make these methods run +fast. Again, the role of the |qp| is to make life simple for the +developer. Once a new method is developed and tested, the developer is encouraged +to consider re-expressing it with an integral-driven formulation, and to +implement the new method in open-source production codes, such as `NWChem`_ +or |GAMESS|. + + +A few examples of applications +============================== + +Multiple programs were developed with the |qp|, such as: + +- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018` +- Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018` +- Orbital optimization for open-shell systems :cite:`Giner2016Mar,Giner_2017.3` +- CIS, CISD, MP2 +- Selected CISD +- Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017` +- Effective Hamiltonian for variational MR wave functions :cite:`Giner_2017.2` +- Selected CAS+SD +- Selected difference-dedicated CI (DD-CI) +- Multi-Reference Coupled Cluster (MR-CCSD) :cite:`Giner_2016,Garniron_2017` +- Shifted-Bk with CIPSI :cite:`Garniron_2018` +- CIPSI with range-separated DFT (plugins at ``_) +- DFT for basis set corrections :cite:`Giner_2018` + +All these programs can generate ground and excited states, and spin pure wave +functions (eigenstates of |S^2|). + + + diff --git a/docs/source/intro/selected.bib b/docs/source/intro/selected.bib new file mode 100644 index 00000000..32df8bce --- /dev/null +++ b/docs/source/intro/selected.bib @@ -0,0 +1,182 @@ +@article{Bytautas_2009, + doi = {10.1016/j.chemphys.2008.11.021}, + url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021}, + year = 2009, + month = {feb}, + publisher = {Elsevier {BV}}, + volume = {356}, + number = {1-3}, + pages = {64--75}, + author = {Laimutis Bytautas and Klaus Ruedenberg}, + title = {A priori identification of configurational deadwood}, + journal = {Chemical Physics} +} + +@article{Anderson_2018, + doi = {10.1016/j.comptc.2018.08.017}, + url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017}, + year = 2018, + month = {oct}, + publisher = {Elsevier {BV}}, + volume = {1142}, + pages = {66--77}, + author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers}, + title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis}, + journal = {Computational and Theoretical Chemistry} +} + +@article{Bender_1969, + doi = {10.1103/physrev.183.23}, + url = {http://dx.doi.org/10.1103/PhysRev.183.23}, + year = 1969, + month = {jul}, + publisher = {American Physical Society ({APS})}, + volume = {183}, + number = {1}, + pages = {23--30}, + author = {Charles F. Bender and Ernest R. Davidson}, + title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides}, + journal = {Phys. Rev.} +} + +@article{Whitten_1969, + doi = {10.1063/1.1671985}, + url = {https://doi.org/10.1063%2F1.1671985}, + year = 1969, + month = {dec}, + publisher = {{AIP} Publishing}, + volume = {51}, + number = {12}, + pages = {5584--5596}, + author = {J. L. Whitten and Melvyn Hackmeyer}, + title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde}, + journal = {The Journal of Chemical Physics} +} + +@article{Huron_1973, + doi = {10.1063/1.1679199}, + url = {https://doi.org/10.1063%2F1.1679199}, + year = 1973, + month = {jun}, + publisher = {{AIP} Publishing}, + volume = {58}, + number = {12}, + pages = {5745--5759}, + author = {B. Huron and J. P. Malrieu and P. Rancurel}, + title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions}, + journal = {The Journal of Chemical Physics} +} + +@article{Knowles_1984, + author="Peter J. Knowles and Nicholas C Handy", + year=1984, + journal={Chem. Phys. Letters}, + volume=111, + pages="315--321", + title="A New Determinant-based Full Configuration Interaction Method" +} + + +@article{Scemama_2013, + author = {{Scemama}, A. and {Giner}, E.}, + title = "{An efficient implementation of Slater-Condon rules}", + journal = {ArXiv [physics.comp-ph]}, + pages = {1311.6244}, + year = 2013, + month = nov, + url = {https://arxiv.org/abs/1311.6244} +} + +@article{Sharma_2017, + doi = {10.1021/acs.jctc.6b01028}, + url = {https://doi.org/10.1021%2Facs.jctc.6b01028}, + year = 2017, + month = {mar}, + publisher = {American Chemical Society ({ACS})}, + volume = {13}, + number = {4}, + pages = {1595--1604}, + author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar}, + title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory}, + journal = {Journal of Chemical Theory and Computation} +} + +@article{Holmes_2016, + doi = {10.1021/acs.jctc.6b00407}, + url = {https://doi.org/10.1021%2Facs.jctc.6b00407}, + year = 2016, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + volume = {12}, + number = {8}, + pages = {3674--3680}, + author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar}, + title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling}, + journal = {Journal of Chemical Theory and Computation} +} +@article{Evangelisti_1983, + doi = {10.1016/0301-0104(83)85011-3}, + url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3}, + year = 1983, + month = {feb}, + publisher = {Elsevier {BV}}, + volume = {75}, + number = {1}, + pages = {91--102}, + author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu}, + title = {Convergence of an improved {CIPSI} algorithm}, + journal = {Chemical Physics} +} +@article{Booth_2009, + doi = {10.1063/1.3193710}, + url = {https://doi.org/10.1063%2F1.3193710}, + year = 2009, + publisher = {{AIP} Publishing}, + volume = {131}, + number = {5}, + pages = {054106}, + author = {George H. Booth and Alex J. W. Thom and Ali Alavi}, + title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space}, + journal = {The Journal of Chemical Physics} +} +@article{Booth_2010, + doi = {10.1063/1.3407895}, + url = {https://doi.org/10.1063%2F1.3407895}, + year = 2010, + month = {may}, + publisher = {{AIP} Publishing}, + volume = {132}, + number = {17}, + pages = {174104}, + author = {George H. Booth and Ali Alavi}, + title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials}, + journal = {The Journal of Chemical Physics} +} +@article{Cleland_2010, + doi = {10.1063/1.3302277}, + url = {https://doi.org/10.1063%2F1.3302277}, + year = 2010, + month = {jan}, + publisher = {{AIP} Publishing}, + volume = {132}, + number = {4}, + pages = {041103}, + author = {Deidre Cleland and George H. Booth and Ali Alavi}, + title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo}, + journal = {The Journal of Chemical Physics} +} + +@article{Garniron_2017b, + doi = {10.1063/1.4992127}, + url = {https://doi.org/10.1063%2F1.4992127}, + year = 2017, + month = {jul}, + publisher = {{AIP} Publishing}, + volume = {147}, + number = {3}, + pages = {034101}, + author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel}, + title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, + journal = {The Journal of Chemical Physics} +} + diff --git a/docs/source/intro/selected_ci.rst b/docs/source/intro/selected_ci.rst new file mode 100644 index 00000000..443a678f --- /dev/null +++ b/docs/source/intro/selected_ci.rst @@ -0,0 +1,175 @@ +Selected Configuration Interaction +================================== + +.. default-role:: cite + +These methods rely on the same principle as the usual |CI| approaches, except +that determinants aren't chosen *a priori* based on an occupation or +excitation criterion, but selected *on the fly* among the entire set of +determinants based on their estimated contribution to the |FCI| wave function. +It has been noticed long ago that, even inside a predefined subspace of +determinants, only a small number significantly contributes to the wave +function. `Bytautas_2009,Anderson_2018` Therefore, an *on the fly* +selection of determinants is a rather natural idea that has been proposed +in the late 60's by Bender and Davidson `Bender_1969` as well as Whitten +and Hackmeyer. `Whitten_1969` + +The approach we are using in the |qp| is based on |CIPSI| developed by Huron, +Rancurel and Malrieu, `Huron_1973` that iteratively selects *external* +determinants (determinants which are not present in the variational space) +using a perturbative criterion. + +There is however a computational downside. In *a priori* selected +methods, the rule by which determinants are selected is known *a +priori*, and therefore, one can map a particular determinant to some row or +column index. `Knowles_1984` As a consequence, it can be systematically +determined to which matrix element of :math:`\hat H` a two-electron integral +contributes. This allows for the implementation of so-called +*integral-driven* methods, that work essentially by iterating over +integrals and are very fast. + +On the contrary, in selected methods an explicit list of determinants has to be +kept, and there is no immediate way to know whether a determinant has been +selected, or what its index is in the list. Consequently, a +*determinant-driven* approach will be used, in which the loops run over +determinants rather than integrals. This can be a lot more computationally +expensive since the number of determinants is typically much larger than the +number of integrals. + +What makes *determinant-driven* approaches possible here is: + +- the fact that selected |CI| methods will keep the number of determinants small + enough, orders of magnitude smaller than in *a priori* selected methods for + wave functions with equal energies, +- an efficient way to compare determinants in order to extract the + corresponding excitation operators `Scemama_2013`, +- an intense filtering of the internal space to avoid as much as possible + determinant comparisons of disconnected determinants, +- a fast retrieval of the corresponding two-electron integrals in memory. + + +Simple Algorithm +---------------- + +.. default-role:: math + +.. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}` +.. |Psi_n| replace:: `|\Psi^{(n)}\rangle` +.. |H| replace:: `\hat H` +.. |kalpha| replace:: `|\alpha\rangle` +.. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}` +.. |ealpha| replace:: `e_\alpha` +.. |EPT| replace:: `E_\text{PT2}` + +The variational wave function |Psi_n| is defined over a set of determinants +|SetDI| in which we diagonalize |H|. + +.. math:: + + |\Psi^{(n)}\rangle = \sum_{I} c_I^{(n)} |D_I\rangle + + +The determinants in |SetDI| will be characterized as **internal**. + +#. For all **external** determinants |kalpha| `\notin` |SetDI|, compute the + Epstein-Nesbet second-order perturbative contribution to the energy + + .. math:: + + e_\alpha = \frac{ \langle \Psi^{(n)}| {\hat H} | \alpha \rangle^2 }{E^{(n)} - \langle \alpha | {\hat H} | \alpha \rangle }. + + `E^{(n)}` is the variational energy of the wave function at the current + iteration. Note that another perturbation theory could be used to estimate + |ealpha|. + +#. An estimate of the total missing correlation energy can be computed + by summing all the |ealpha| contributions + + .. math:: + + E_\text{PT2} & = \sum_{\alpha} e_\alpha \\ + E_\text{FCI} & \approx E + E_\text{PT2} + +#. |kalpha_star|, the subset of determinants |kalpha| with the largest + contributions |ealpha|, is added to the variational space + + .. math:: + + \{ |D_I \rangle \}^{(n+1)} = \{|D_I\rangle\}^{(n)} \cup \{ |\alpha\rangle \}_\star^{(n)} + + +#. Go to iteration n+1, or exit on some criterion (number of determinants in + the wave function, low |EPT|, ...). + + +Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states. + + +Stochastic approximations for the selection and the computation of |EPT| +------------------------------------------------------------------------ + +The simple algorithm would be too slow to make calculations possible. Instead, +the |QP| uses a stochastic algorithm :cite:`Garniron_2017.2` in order to compute +efficiently the |EPT| and to select on-the-fly the best Slater determinants. + +In such a way, the selection step introduces no extra cost with respect to the |EPT| calculation and the |EPT| +itself is unbiased but associated with a statistical error bar rapidly converging. + + +Deterministic approximations for the selection +---------------------------------------------- + +The following description was used in a previous version of the |CIPSI| algorithm +which was less efficient. Nonetheless, it introduces the notions of **generator** and **selector** determinants +which are much more general than the |CIPSI| algorithm that targets the |FCI| and can be used to realize virtually +**any kind of CI in a selected way**. + + +We define **generator** determinants, as determinants of the internal space +from which the |kalpha| are generated. +We then define **selector** determinants, a truncated wave function +used in the computation of |ealpha|. + +For calculations in the |FCI| space, the determinants are sorted by decreasing +`|c_I|^2`, and thresholds are used on the squared norm of the wave function. +The default is to use :option:`determinants threshold_generators` = 0.99 for +the generators, and :option:`determinants threshold_selectors` = 0.999 for the +selectors. + +This is nothing but the 3-class |CIPSI| approximation to accelerate the selection, +:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|, +we only generate a subset which are likely to be selected. + + +The computation of |EPT| using a truncated wave function is biased, +so if an accurate estimate of the |FCI| energy is desired, it is preferable +to recompute |EPT| with the hybrid deterministic/stochastic algorithm +:cite:`Garniron_2017b` which is unbiased (this is the default). + + +Modifying the selection space +----------------------------- + +By changing the definition of generators, and the rules for the generation of +the |kalpha|, it is easy to define selected variants of traditional |CI| methods. + +For example, if one defines the |HF| determinant as the only generator, +one will produce a selected |CISD|. If one also changes the rules for the generation +to generate only the double excitations, one will have a selected |CID|. + +The generators can also be chosen as determinants belonging to a |CAS|. If the +rules allow only for excitations inside the |CAS|, we obtain a selected +|CAS| |CI|. If the rules allow for excitations in the |FCI| space, we obtain +a selected |CAS-SD|. And if one add the rule to prevent for doing double +excitations with two holes and two particles outside of the active space, one +obtains a selected |DDCI| method. + +All such things can be done very easily when programming the |qp|. + +----------------------------------- + +.. bibliography:: selected.bib + :style: unsrt + :labelprefix: A + + diff --git a/docs/source/modules/.gitignore b/docs/source/modules/.gitignore new file mode 100644 index 00000000..e69de29b diff --git a/docs/source/modules/ao_basis.rst b/docs/source/modules/ao_basis.rst new file mode 100644 index 00000000..f61e99e8 --- /dev/null +++ b/docs/source/modules/ao_basis.rst @@ -0,0 +1,1245 @@ +.. _module_ao_basis: + +.. program:: ao_basis + +.. default-role:: option + +======== +ao_basis +======== + +This module describes the atomic orbitals basis set. + +An |AO| :math:`\chi` centered on nucleus A is represented as: + +.. math:: + + \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} + + +The |AO| coefficients are normalized as: + +.. math:: + + {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr} + +Warning: `ao_coef` contains the |AO| coefficients given in input. These do not +include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes +this normalization factor. + +The |AOs| are also sorted by increasing exponent to accelerate the calculation of +the two electron integrals. + + + + + + +EZFIO parameters +---------------- + +.. option:: ao_basis + + Name of the |AO| basis set + + +.. option:: ao_num + + Number of |AOs| + + +.. option:: ao_prim_num + + Number of primitives per |AO| + + +.. option:: ao_prim_num_max + + Maximum number of primitives + + Default: =maxval(ao_basis.ao_prim_num) + +.. option:: ao_nucl + + Index of the nucleus on which the |AO| is centered + + +.. option:: ao_power + + Powers of x, y and z for each |AO| + + +.. option:: ao_coef + + Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. + + +.. option:: ao_expo + + Exponents for each primitive of each |AO| + + +.. option:: ao_md5 + + MD5 key, specific of the |AO| basis + + +.. option:: ao_cartesian + + If |true|, use |AOs| in Cartesian coordinates (6d,10f,...) + + Default: false + + +Providers +--------- + +.. c:var:: ao_coef_normalization_factor + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max) + double precision, allocatable :: ao_coef_normalization_factor (ao_num) + + + Coefficients including the |AO| normalization + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_coef_normalized_ordered` + + +.. c:var:: ao_coef_normalization_libint_factor + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalization_libint_factor (ao_num) + + + |AO| normalization for interfacing with libint + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized` + * :c:data:`ao_expo` + * :c:data:`ao_l` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + + + +.. c:var:: ao_coef_normalized + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max) + double precision, allocatable :: ao_coef_normalization_factor (ao_num) + + + Coefficients including the |AO| normalization + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_coef_normalized_ordered` + + +.. c:var:: ao_coef_normalized_ordered + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max) + double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max) + + + Sorted primitives to accelerate 4 index |MO| transformation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized` + * :c:data:`ao_expo` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + + +.. c:var:: ao_coef_normalized_ordered_transp + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized_ordered_transp (ao_prim_num_max,ao_num) + + + Transposed :c:data:`ao_coef_normalized_ordered` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered` + * :c:data:`ao_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_deriv2_x` + * :c:data:`ao_deriv_1_x` + * :c:data:`ao_dipole_x` + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_overlap` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`ao_spread_x` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: ao_coef_normalized_ordered_transp_per_nucl + + + File : :file:`ao_basis/aos_transp.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + +.. c:var:: ao_expo_ordered + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max) + double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max) + + + Sorted primitives to accelerate 4 index |MO| transformation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized` + * :c:data:`ao_expo` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + + +.. c:var:: ao_expo_ordered_transp + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_expo_ordered_transp (ao_prim_num_max,ao_num) + + + Transposed :c:data:`ao_expo_ordered` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered` + * :c:data:`ao_num` + * :c:data:`ao_prim_num_max` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_deriv2_x` + * :c:data:`ao_deriv_1_x` + * :c:data:`ao_dipole_x` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_overlap` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`ao_spread_x` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: ao_expo_ordered_transp_per_nucl + + + File : :file:`ao_basis/aos_transp.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_expo_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + +.. c:var:: ao_l + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: ao_l (ao_num) + integer :: ao_l_max + character*(128), allocatable :: ao_l_char (ao_num) + + + :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`l_to_charater` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_l_char_space` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: ao_l_char + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: ao_l (ao_num) + integer :: ao_l_max + character*(128), allocatable :: ao_l_char (ao_num) + + + :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`l_to_charater` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_l_char_space` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: ao_l_char_space + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + character*(4), allocatable :: ao_l_char_space (ao_num) + + + Converts an l value to a string + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + * :c:data:`ao_num` + * :c:data:`ao_power` + + + +.. c:var:: ao_l_max + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: ao_l (ao_num) + integer :: ao_l_max + character*(128), allocatable :: ao_l_char (ao_num) + + + :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`l_to_charater` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_l_char_space` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: ao_power_ordered_transp_per_nucl + + + File : :file:`ao_basis/aos_transp.irp.f` + + .. code:: fortran + + integer, allocatable :: ao_power_ordered_transp_per_nucl (3,N_AOs_max,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_power` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + +.. c:var:: ao_prim_num_max + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer :: ao_prim_num_max + + + Max number of primitives. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_prim_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef` + * :c:data:`ao_coef_normalized` + * :c:data:`ao_coef_normalized_ordered` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_expo_ordered_transp_per_nucl` + + +.. c:var:: cart_to_sphe_0 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_0 (1,1) + + + Spherical -> Cartesian Transformation matrix for l=0 + + + +.. c:var:: cart_to_sphe_1 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_1 (3,3) + + + Spherical -> Cartesian Transformation matrix for l=1 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_2 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_2 (6,5) + + + Spherical -> Cartesian Transformation matrix for l=2 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_3 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_3 (10,7) + + + Spherical -> Cartesian Transformation matrix for l=3 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_4 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_4 (15,9) + + + Spherical -> Cartesian Transformation matrix for l=4 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_5 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_5 (21,11) + + + Spherical -> Cartesian Transformation matrix for l=5 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_6 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_6 (28,13) + + + Spherical -> Cartesian Transformation matrix for l=6 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_7 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_7 (36,15) + + + Spherical -> Cartesian Transformation matrix for l=7 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_8 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_8 (45,17) + + + Spherical -> Cartesian Transformation matrix for l=8 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: cart_to_sphe_9 + + + File : :file:`ao_basis/spherical_to_cartesian.irp.f` + + .. code:: fortran + + double precision, allocatable :: cart_to_sphe_9 (55,19) + + + Spherical -> Cartesian Transformation matrix for l=9 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + + +.. c:var:: l_to_charater + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + character*(128), allocatable :: l_to_charater (0:7) + + + Character corresponding to the "l" value of an |AO| + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + + +.. c:var:: n_aos_max + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_n_aos (nucl_num) + integer :: n_aos_max + + + Number of |AOs| per atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`nucl_aos` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: n_pt_max_i_x + + + File : :file:`ao_basis/dimensions_integrals.irp.f` + + .. code:: fortran + + integer :: n_pt_max_integrals + integer :: n_pt_max_i_x + + + Number of points used in the numerical integrations. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_power` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`gauleg_t2` + + +.. c:var:: n_pt_max_integrals + + + File : :file:`ao_basis/dimensions_integrals.irp.f` + + .. code:: fortran + + integer :: n_pt_max_integrals + integer :: n_pt_max_i_x + + + Number of points used in the numerical integrations. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_power` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`gauleg_t2` + + +.. c:var:: nucl_aos + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_aos (nucl_num,N_AOs_max) + + + List of |AOs| centered on each atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: nucl_aos_transposed + + + File : :file:`ao_basis/aos_transp.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_aos_transposed (N_AOs_max,nucl_num) + + + List of AOs attached on each atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`nucl_aos` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + + +.. c:var:: nucl_list_shell_aos + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max) + integer, allocatable :: nucl_num_shell_aos (nucl_num) + + + Index of the shell type |AOs| and of the corresponding |AOs| + By convention, for p,d,f and g |AOs|, we take the index + of the |AO| with the the corresponding power in the x axis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + * :c:data:`ao_power` + * :c:data:`nucl_aos` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + +.. c:var:: nucl_n_aos + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_n_aos (nucl_num) + integer :: n_aos_max + + + Number of |AOs| per atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`nucl_aos` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_list_shell_aos` + + +.. c:var:: nucl_num_shell_aos + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max) + integer, allocatable :: nucl_num_shell_aos (nucl_num) + + + Index of the shell type |AOs| and of the corresponding |AOs| + By convention, for p,d,f and g |AOs|, we take the index + of the |AO| with the the corresponding power in the x axis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + * :c:data:`ao_power` + * :c:data:`nucl_aos` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + + +Subroutines / functions +----------------------- + +.. c:function:: ao_power_index: + + + File : :file:`ao_basis/aos.irp.f` + + .. code:: fortran + + integer function ao_power_index(nx,ny,nz) + + + Unique index given to a triplet of powers: + + :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1` + + +.. c:function:: ao_value: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + double precision function ao_value(i,r) + + + return the value of the ith ao at point r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + +.. c:function:: give_all_aos_and_grad_and_lapl_at_r: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) + + + input : r(1) ==> r(1) = x, r(2) = y, r(3) = z + output : aos_array(i) = ao(i) evaluated at r + : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`nucl_n_aos` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_all_mos_and_grad_and_lapl_at_r` + + +.. c:function:: give_all_aos_and_grad_at_r: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + + + input : r(1) ==> r(1) = x, r(2) = y, r(3) = z + output : aos_array(i) = ao(i) evaluated at r + : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`nucl_n_aos` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_all_mos_and_grad_at_r` + + +.. c:function:: give_all_aos_at_r: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + subroutine give_all_aos_at_r(r,aos_array) + + + input : r == r(1) = x and so on + aos_array(i) = aos(i) evaluated in r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`nucl_n_aos` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_all_mos_at_r` + + +.. c:function:: give_all_aos_at_r_old: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + subroutine give_all_aos_at_r_old(r,aos_array) + + + gives the values of aos at a given point r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + +.. c:function:: primitive_value: + + + File : :file:`ao_basis/aos_value.irp.f` + + .. code:: fortran + + double precision function primitive_value(i,j,r) + + + return the value of the jth primitive of ith ao at point r WITHOUT THE COEF + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + * :c:data:`ao_power` + diff --git a/docs/source/modules/ao_one_e_ints.rst b/docs/source/modules/ao_one_e_ints.rst new file mode 100644 index 00000000..53f5844c --- /dev/null +++ b/docs/source/modules/ao_one_e_ints.rst @@ -0,0 +1,2015 @@ +.. _module_ao_one_e_ints: + +.. program:: ao_one_e_ints + +.. default-role:: option + +================== +ao_one_e_integrals +================== + +All the one-electron integrals in the |AO| basis are here. + +The most important providers for usual quantum-chemistry calculation are: + +* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`) +* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`) +* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`) + + +Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`. + + + +EZFIO parameters +---------------- + +.. option:: ao_integrals_e_n + + Nucleus-electron integrals in |AO| basis set + + +.. option:: io_ao_integrals_e_n + + Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: ao_integrals_kinetic + + Kinetic energy integrals in |AO| basis set + + +.. option:: io_ao_integrals_kinetic + + Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: ao_integrals_pseudo + + Pseudopotential integrals in |AO| basis set + + +.. option:: io_ao_integrals_pseudo + + Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: ao_integrals_overlap + + Overlap integrals in |AO| basis set + + +.. option:: io_ao_integrals_overlap + + Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: ao_one_e_integrals + + Combined integrals in |AO| basis set + + +.. option:: io_ao_one_e_integrals + + Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] + + Default: None + + +Providers +--------- + +.. c:var:: ao_cart_to_sphe_coef + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) + integer :: ao_cart_to_sphe_num + + + Coefficients to go from cartesian to spherical coordinates in the current + basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`cart_to_sphe_1` + * :c:data:`cart_to_sphe_2` + * :c:data:`cart_to_sphe_3` + * :c:data:`cart_to_sphe_4` + * :c:data:`cart_to_sphe_5` + * :c:data:`cart_to_sphe_6` + * :c:data:`cart_to_sphe_7` + * :c:data:`cart_to_sphe_8` + * :c:data:`cart_to_sphe_9` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_inv` + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + + +.. c:var:: ao_cart_to_sphe_inv + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_cart_to_sphe_inv (ao_cart_to_sphe_num,ao_num) + + + Inverse of :c:data:`ao_cart_to_sphe_coef` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_num` + + + +.. c:var:: ao_cart_to_sphe_num + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) + integer :: ao_cart_to_sphe_num + + + Coefficients to go from cartesian to spherical coordinates in the current + basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`cart_to_sphe_1` + * :c:data:`cart_to_sphe_2` + * :c:data:`cart_to_sphe_3` + * :c:data:`cart_to_sphe_4` + * :c:data:`cart_to_sphe_5` + * :c:data:`cart_to_sphe_6` + * :c:data:`cart_to_sphe_7` + * :c:data:`cart_to_sphe_8` + * :c:data:`cart_to_sphe_9` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_inv` + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + + +.. c:var:: ao_cart_to_sphe_overlap + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_cart_to_sphe_overlap (ao_cart_to_sphe_num,ao_cart_to_sphe_num) + + + |AO| overlap matrix in the spherical basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_coef` + + +.. c:var:: ao_deriv2_x + + + File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) + + + Second derivative matrix elements in the |AO| basis. + + :math:`{\tt ao\_deriv2\_x} = + \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_kinetic_integrals` + + +.. c:var:: ao_deriv2_y + + + File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) + + + Second derivative matrix elements in the |AO| basis. + + :math:`{\tt ao\_deriv2\_x} = + \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_kinetic_integrals` + + +.. c:var:: ao_deriv2_z + + + File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) + + + Second derivative matrix elements in the |AO| basis. + + :math:`{\tt ao\_deriv2\_x} = + \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_kinetic_integrals` + + +.. c:var:: ao_deriv_1_x + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) + + + * array of the integrals of AO_i * d/dx AO_j + + * array of the integrals of AO_i * d/dy AO_j + + * array of the integrals of AO_i * d/dz AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + + +.. c:var:: ao_deriv_1_y + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) + + + * array of the integrals of AO_i * d/dx AO_j + + * array of the integrals of AO_i * d/dy AO_j + + * array of the integrals of AO_i * d/dz AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + + +.. c:var:: ao_deriv_1_z + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) + double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) + + + * array of the integrals of AO_i * d/dx AO_j + + * array of the integrals of AO_i * d/dy AO_j + + * array of the integrals of AO_i * d/dz AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + + +.. c:var:: ao_dipole_x + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_dipole_x (ao_num,ao_num) + double precision, allocatable :: ao_dipole_y (ao_num,ao_num) + double precision, allocatable :: ao_dipole_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x AO_j + + * array of the integrals of AO_i * y AO_j + + * array of the integrals of AO_i * z AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_dipole_x` + + +.. c:var:: ao_dipole_y + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_dipole_x (ao_num,ao_num) + double precision, allocatable :: ao_dipole_y (ao_num,ao_num) + double precision, allocatable :: ao_dipole_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x AO_j + + * array of the integrals of AO_i * y AO_j + + * array of the integrals of AO_i * z AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_dipole_x` + + +.. c:var:: ao_dipole_z + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_dipole_x (ao_num,ao_num) + double precision, allocatable :: ao_dipole_y (ao_num,ao_num) + double precision, allocatable :: ao_dipole_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x AO_j + + * array of the integrals of AO_i * y AO_j + + * array of the integrals of AO_i * z AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_dipole_x` + + +.. c:var:: ao_integrals_n_e + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_integrals_n_e (ao_num,ao_num) + + + Nucleus-electron interaction, in the |AO| basis set. + + :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + * :c:data:`read_ao_integrals_e_n` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_ortho_canonical_nucl_elec_integrals` + * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` + * :c:data:`mo_integrals_n_e` + + +.. c:var:: ao_integrals_n_e_per_atom + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_integrals_n_e_per_atom (ao_num,ao_num,nucl_num) + + + Nucleus-electron interaction in the |AO| basis set, per atom A. + + :math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_n_e_per_atom` + + +.. c:var:: ao_kinetic_integrals + + + File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_kinetic_integrals (ao_num,ao_num) + + + Kinetic energy integrals in the |AO| basis. + + :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_deriv2_x` + * :c:data:`ao_num` + * :c:data:`read_ao_integrals_kinetic` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_one_e_integrals` + * :c:data:`mo_kinetic_integrals` + + +.. c:var:: ao_one_e_integrals + + + File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num) + double precision, allocatable :: ao_one_e_integrals_diag (ao_num) + + + One-electron Hamiltonian in the |AO| basis. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_kinetic_integrals` + * :c:data:`ao_num` + * :c:data:`ao_pseudo_integrals` + * :c:data:`do_pseudo` + * :c:data:`read_ao_one_e_integrals` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`hf_energy` + * :c:data:`scf_energy` + + +.. c:var:: ao_one_e_integrals_diag + + + File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num) + double precision, allocatable :: ao_one_e_integrals_diag (ao_num) + + + One-electron Hamiltonian in the |AO| basis. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_kinetic_integrals` + * :c:data:`ao_num` + * :c:data:`ao_pseudo_integrals` + * :c:data:`do_pseudo` + * :c:data:`read_ao_one_e_integrals` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`hf_energy` + * :c:data:`scf_energy` + + +.. c:var:: ao_ortho_canonical_coef + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) + integer :: ao_ortho_canonical_num + + + matrix of the coefficients of the mos generated by the + orthonormalization by the S^{-1/2} canonical transformation of the aos + ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_cartesian` + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_coef_inv` + * :c:data:`ao_ortho_canonical_nucl_elec_integrals` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + +.. c:var:: ao_ortho_canonical_coef_inv + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_canonical_coef_inv (ao_num,ao_num) + + + ao_ortho_canonical_coef^(-1) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef_in_ao_ortho_basis` + + +.. c:var:: ao_ortho_canonical_num + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) + integer :: ao_ortho_canonical_num + + + matrix of the coefficients of the mos generated by the + orthonormalization by the S^{-1/2} canonical transformation of the aos + ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_cartesian` + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_coef_inv` + * :c:data:`ao_ortho_canonical_nucl_elec_integrals` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + +.. c:var:: ao_ortho_canonical_overlap + + + File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_canonical_overlap (ao_ortho_canonical_num,ao_ortho_canonical_num) + + + overlap matrix of the ao_ortho_canonical. + Expected to be the Identity + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_overlap` + + + +.. c:var:: ao_overlap + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_overlap (ao_num,ao_num) + double precision, allocatable :: ao_overlap_x (ao_num,ao_num) + double precision, allocatable :: ao_overlap_y (ao_num,ao_num) + double precision, allocatable :: ao_overlap_z (ao_num,ao_num) + + + Overlap between atomic basis functions: + + :math:`\int \chi_i(r) \chi_j(r) dr` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + * :c:data:`read_ao_integrals_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_ortho_lowdin_overlap` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`mo_overlap` + * :c:data:`s_half` + * :c:data:`s_half_inv` + * :c:data:`s_inv` + * :c:data:`s_mo_coef` + + +.. c:var:: ao_overlap_abs + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_overlap_abs (ao_num,ao_num) + + + Overlap between absolute values of atomic basis functions: + + :math:`\int |\chi_i(r)| |\chi_j(r)| dr` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: ao_overlap_x + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_overlap (ao_num,ao_num) + double precision, allocatable :: ao_overlap_x (ao_num,ao_num) + double precision, allocatable :: ao_overlap_y (ao_num,ao_num) + double precision, allocatable :: ao_overlap_z (ao_num,ao_num) + + + Overlap between atomic basis functions: + + :math:`\int \chi_i(r) \chi_j(r) dr` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + * :c:data:`read_ao_integrals_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_ortho_lowdin_overlap` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`mo_overlap` + * :c:data:`s_half` + * :c:data:`s_half_inv` + * :c:data:`s_inv` + * :c:data:`s_mo_coef` + + +.. c:var:: ao_overlap_y + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_overlap (ao_num,ao_num) + double precision, allocatable :: ao_overlap_x (ao_num,ao_num) + double precision, allocatable :: ao_overlap_y (ao_num,ao_num) + double precision, allocatable :: ao_overlap_z (ao_num,ao_num) + + + Overlap between atomic basis functions: + + :math:`\int \chi_i(r) \chi_j(r) dr` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + * :c:data:`read_ao_integrals_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_ortho_lowdin_overlap` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`mo_overlap` + * :c:data:`s_half` + * :c:data:`s_half_inv` + * :c:data:`s_inv` + * :c:data:`s_mo_coef` + + +.. c:var:: ao_overlap_z + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_overlap (ao_num,ao_num) + double precision, allocatable :: ao_overlap_x (ao_num,ao_num) + double precision, allocatable :: ao_overlap_y (ao_num,ao_num) + double precision, allocatable :: ao_overlap_z (ao_num,ao_num) + + + Overlap between atomic basis functions: + + :math:`\int \chi_i(r) \chi_j(r) dr` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + * :c:data:`read_ao_integrals_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_ortho_lowdin_overlap` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`mo_overlap` + * :c:data:`s_half` + * :c:data:`s_half_inv` + * :c:data:`s_inv` + * :c:data:`s_mo_coef` + + +.. c:var:: ao_pseudo_integrals + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_pseudo_integrals (ao_num,ao_num) + + + Pseudo-potential integrals in the |AO| basis set. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`do_pseudo` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`read_ao_integrals_pseudo` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_one_e_integrals` + * :c:data:`mo_pseudo_integrals` + + +.. c:var:: ao_pseudo_integrals_local + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_pseudo_integrals_local (ao_num,ao_num) + + + Local pseudo-potential + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_v_k_transp` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals` + + +.. c:var:: ao_pseudo_integrals_non_local + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_pseudo_integrals_non_local (ao_num,ao_num) + + + Non-local pseudo-potential + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_v_kl_transp` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals` + + +.. c:var:: ao_spread_x + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_spread_x (ao_num,ao_num) + double precision, allocatable :: ao_spread_y (ao_num,ao_num) + double precision, allocatable :: ao_spread_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x^2 AO_j + + * array of the integrals of AO_i * y^2 AO_j + + * array of the integrals of AO_i * z^2 AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_spread_x` + + +.. c:var:: ao_spread_y + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_spread_x (ao_num,ao_num) + double precision, allocatable :: ao_spread_y (ao_num,ao_num) + double precision, allocatable :: ao_spread_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x^2 AO_j + + * array of the integrals of AO_i * y^2 AO_j + + * array of the integrals of AO_i * z^2 AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_spread_x` + + +.. c:var:: ao_spread_z + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_spread_x (ao_num,ao_num) + double precision, allocatable :: ao_spread_y (ao_num,ao_num) + double precision, allocatable :: ao_spread_z (ao_num,ao_num) + + + * array of the integrals of AO_i * x^2 AO_j + + * array of the integrals of AO_i * y^2 AO_j + + * array of the integrals of AO_i * z^2 AO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_spread_x` + + +.. c:function:: give_polynomial_mult_center_one_e_erf: + + + File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` + + .. code:: fortran + + subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,& + power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) + + + Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + + $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`multiply_poly` + + +.. c:function:: give_polynomial_mult_center_one_e_erf_opt: + + + File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` + + .. code:: fortran + + subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,& + power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) + + + Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + + $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`nai_pol_mult_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`multiply_poly` + + +.. c:function:: i_x1_pol_mult_one_e: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) + + + Recursive routine involved in the electron-nucleus potential + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_polynomial_mult_center_one_e` + * :c:func:`give_polynomial_mult_center_one_e_erf` + * :c:func:`give_polynomial_mult_center_one_e_erf_opt` + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`i_x2_pol_mult_one_e` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`i_x2_pol_mult_one_e` + * :c:func:`multiply_poly` + + +.. c:function:: i_x2_pol_mult_one_e: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim) + + + Recursive routine involved in the electron-nucleus potential + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`multiply_poly` + + +.. c:var:: pseudo_dz_k_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) + integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) + double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_v_k` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_local` + + +.. c:var:: pseudo_dz_kl_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_kl` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_non_local` + + +.. c:var:: pseudo_n_k_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) + integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) + double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_v_k` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_local` + + +.. c:var:: pseudo_n_kl_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_kl` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_non_local` + + +.. c:var:: pseudo_v_k_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) + integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) + double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_v_k` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_local` + + +.. c:var:: pseudo_v_kl_transp + + + File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) + + + Transposed arrays for pseudopotentials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_kl` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_pseudo_integrals_non_local` + + +.. c:var:: s_half + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: s_half (ao_num,ao_num) + + + :math:`S^{1/2}` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + + +.. c:var:: s_half_inv + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: s_half_inv (AO_num,AO_num) + + + :math:`X = S^{-1/2}` obtained by SVD + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`eigenvalues_fock_matrix_ao` + + +.. c:var:: s_inv + + + File : :file:`ao_one_e_ints/ao_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: s_inv (ao_num,ao_num) + + + Inverse of the overlap matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + + + +Subroutines / functions +----------------------- + +.. c:function:: give_all_erf_kl_ao: + + + File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` + + .. code:: fortran + + subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center) + + + Subroutine that returns all integrals over $r$ of type + $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + +.. c:function:: give_polynomial_mult_center_one_e: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + subroutine give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) + + + Returns the explicit polynomial in terms of the "t" variable of the following + + $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`nai_pol_mult` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`multiply_poly` + + +.. c:function:: int_gaus_pol: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function int_gaus_pol(alpha,n) + + + Computes the integral: + + $\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx$. + + +.. c:function:: nai_pol_mult: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) + + + Computes the electron-nucleus attraction with two primitves. + + :math:`\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_polynomial_mult_center_one_e` + + +.. c:function:: nai_pol_mult_erf: + + + File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` + + .. code:: fortran + + double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) + + + Computes the following integral : + $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) + \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_polynomial_mult_center_one_e_erf_opt` + + +.. c:function:: nai_pol_mult_erf_ao: + + + File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` + + .. code:: fortran + + double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center) + + + Computes the following integral : + $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + +.. c:function:: overlap_bourrin_deriv_x: + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + subroutine overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,overlap_x,nx) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_deriv_1_x` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`overlap_bourrin_x` + + +.. c:function:: overlap_bourrin_dipole: + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + subroutine overlap_bourrin_dipole(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_dipole_x` + + +.. c:function:: overlap_bourrin_spread: + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + + + Computes the following integral : + int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] + needed for the dipole and those things + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_spread_x` + + +.. c:function:: overlap_bourrin_x: + + + File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` + + .. code:: fortran + + subroutine overlap_bourrin_x(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`overlap_bourrin_deriv_x` + + +.. c:function:: v_e_n: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) + + + Primitve nuclear attraction between the two primitves centered on the same atom. + + $p_1 = x^{a_x} y^{a_y} z^{a_z} \exp(-\alpha r^2)$ + + $p_2 = x^{b_x} y^{b_y} z^{b_z} \exp(-\beta r^2)$ + + +.. c:function:: v_phi: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function V_phi(n,m) + + + Computes the angular $\phi$ part of the nuclear attraction integral: + + $\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi$. + + +.. c:function:: v_r: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function V_r(n,alpha) + + + Computes the radial part of the nuclear attraction integral: + + $\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr$ + + + +.. c:function:: v_theta: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function V_theta(n,m) + + + Computes the angular $\theta$ part of the nuclear attraction integral: + + $\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta$ + + +.. c:function:: wallis: + + + File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` + + .. code:: fortran + + double precision function Wallis(n) + + + Wallis integral: + + $\int_{0}^{\pi} \cos(\theta)^n d\theta$. + diff --git a/docs/source/modules/ao_two_e_erf_ints.rst b/docs/source/modules/ao_two_e_erf_ints.rst new file mode 100644 index 00000000..40682229 --- /dev/null +++ b/docs/source/modules/ao_two_e_erf_ints.rst @@ -0,0 +1,886 @@ +.. _module_ao_two_e_erf_ints: + +.. program:: ao_two_e_erf_ints + +.. default-role:: option + +====================== +ao_two_e_erf_ints +====================== + +Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function. + + +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + + + + +EZFIO parameters +---------------- + +.. option:: io_ao_two_e_integrals_erf + + Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ] + + Default: None + +.. option:: mu_erf + + cutting of the interaction in the range separated model + + Default: 0.5 + + +Providers +--------- + +.. c:var:: ao_integrals_erf_cache + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64) + + + Cache of |AO| integrals for fast access + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache_min` + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_two_e_integrals_erf_in_map` + + + +.. c:var:: ao_integrals_erf_cache_max + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer :: ao_integrals_erf_cache_min + integer :: ao_integrals_erf_cache_max + + + Min and max values of the AOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache` + + +.. c:var:: ao_integrals_erf_cache_min + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer :: ao_integrals_erf_cache_min + integer :: ao_integrals_erf_cache_max + + + Min and max values of the AOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache` + + +.. c:var:: ao_integrals_erf_map + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + type(map_type) :: ao_integrals_erf_map + + + |AO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + + +.. c:var:: ao_two_e_integral_erf_schwartz + + + File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num) + + + Needed to compute Schwartz inequalities + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_int_erf_jj_from_ao` + + +.. c:var:: ao_two_e_integrals_erf_in_map + + + File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f` + + .. code:: fortran + + logical :: ao_two_e_integrals_erf_in_map + + + Map of Atomic integrals + i(r1) j(r2) 1/r12 k(r1) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ezfio_filename` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`n_pt_max_integrals` + * :c:data:`nproc` + * :c:data:`nucl_coord` + * :c:data:`read_ao_two_e_integrals_erf` + * :c:data:`zmq_context` + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_state` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + + +.. c:function:: general_primitive_integral_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + double precision function general_primitive_integral_erf(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + + + Computes the integral where p,q,r,s are Gaussian primitives + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mu_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`add_poly_multiply` + * :c:func:`give_polynom_mult_center_x` + * :c:func:`multiply_poly` + + + +Subroutines / functions +----------------------- + +.. c:function:: ao_two_e_integral_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + double precision function ao_two_e_integral_erf(i,j,k,l) + + + integral of the AO basis or (ij|kl) + i(r1) j(r1) 1/r12 k(r2) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian` + + +.. c:function:: ao_two_e_integral_schwartz_accel_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l) + + + integral of the AO basis or (ij|kl) + i(r1) j(r1) 1/r12 k(r2) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian` + + +.. c:function:: ao_two_e_integrals_erf_in_map_collector: + + + File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull) + + + Collects results from the AO integral calculation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`insert_into_ao_integrals_erf_map` + + +.. c:function:: ao_two_e_integrals_erf_in_map_slave: + + + File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc) + + + Computes a buffer of integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc` + * :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`compute_ao_integrals_erf_jl` + * :c:func:`end_zmq_push_socket` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`push_integrals` + + +.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc: + + + File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i) + + + Computes a buffer of integrals. i is the ID of the current thread. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + + +.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp: + + + File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i) + + + Computes a buffer of integrals. i is the ID of the current thread. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + + +.. c:function:: clear_ao_erf_map: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + Frees the memory of the |AO| map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_deinit` + + +.. c:function:: compute_ao_integrals_erf_jl: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) + + + Parallel client for AO integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + * :c:data:`ao_num` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integral_erf_schwartz` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`two_e_integrals_index` + + +.. c:function:: compute_ao_two_e_integrals_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) + + + Compute AO 1/r12 integrals for all i and fixed j,k,l + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + * :c:data:`ao_num` + * :c:data:`ao_two_e_integral_erf_schwartz` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_int_erf_jj_from_ao` + + +.. c:function:: dump_ao_integrals_erf: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine dump_ao_integrals_erf(filename) + + + Save to disk the |AO| erf integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_work_empty` + + +.. c:function:: eri_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + + + ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: + primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mu_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`integrale_new_erf` + + +.. c:function:: get_ao_erf_map_size: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + function get_ao_erf_map_size() + + + Returns the number of elements in the |AO| map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + + +.. c:function:: get_ao_two_e_integral_erf: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result) + + + Gets one |AO| two-electron integral from the |AO| map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_cache_min` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_integrals_erf_cache` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_ao_two_e_integrals_erf: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val) + + + Gets multiple |AO| two-electron integral from the |AO| map . + All i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integrals_erf_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map_erf` + + +.. c:function:: get_ao_two_e_integrals_erf_non_zero: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + + + Gets multiple |AO| two-electron integrals from the |AO| map . + All non-zero i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_int_erf_jj_from_ao` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: insert_into_ao_integrals_erf_map: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values) + + + Create new entry into |AO| map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_collector` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_append` + + +.. c:function:: integrale_new_erf: + + + File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f` + + .. code:: fortran + + subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + + calculate the integral of the polynom :: + I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) + between ( 0 ; 1) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mu_erf` + * :c:data:`n_pt_max_integrals` + * :c:data:`gauleg_t2` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`eri_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + + +.. c:function:: load_ao_integrals_erf: + + + File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer function load_ao_integrals_erf(filename) + + + Read from disk the |AO| erf integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cache_map_reallocate` + * :c:func:`map_deinit` + * :c:func:`map_sort` + + +.. c:function:: save_erf_two_e_integrals_ao: + + + File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ezfio_filename` + * :c:data:`ao_two_e_integrals_erf_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`routine` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf` + * :c:func:`ezfio_set_work_empty` + * :c:func:`map_save_to_disk` + + +.. c:function:: save_erf_two_e_ints_ao_into_ints_ao: + + + File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ezfio_filename` + * :c:data:`ao_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_ao_two_e_ints_io_ao_two_e_integrals` + * :c:func:`ezfio_set_work_empty` + * :c:func:`map_save_to_disk` + diff --git a/docs/source/modules/ao_two_e_ints.rst b/docs/source/modules/ao_two_e_ints.rst new file mode 100644 index 00000000..ad1efca4 --- /dev/null +++ b/docs/source/modules/ao_two_e_ints.rst @@ -0,0 +1,1277 @@ +.. _module_ao_two_e_ints: + +.. program:: ao_two_e_ints + +.. default-role:: option + +================== +ao_two_e_ints +================== + +Here, all two-electron integrals (:math:`1/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function. + + +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + + + + +EZFIO parameters +---------------- + +.. option:: io_ao_two_e_integrals + + Read/Write |AO| integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: ao_integrals_threshold + + If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero + + Default: 1.e-15 + +.. option:: do_direct_integrals + + Compute integrals on the fly (very slow, only for debugging) + + Default: False + + +Providers +--------- + +.. c:var:: ao_integrals_cache + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_integrals_cache (0:64*64*64*64) + + + Cache of AO integrals for fast access + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache_min` + * :c:data:`ao_integrals_map` + * :c:data:`ao_two_e_integrals_in_map` + + + +.. c:var:: ao_integrals_cache_max + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer :: ao_integrals_cache_min + integer :: ao_integrals_cache_max + + + Min and max values of the AOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache` + + +.. c:var:: ao_integrals_cache_min + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer :: ao_integrals_cache_min + integer :: ao_integrals_cache_max + + + Min and max values of the AOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache` + + +.. c:var:: ao_integrals_map + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + type(map_type) :: ao_integrals_map + + + AO integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: ao_two_e_integral_schwartz + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_two_e_integral_schwartz (ao_num,ao_num) + + + Needed to compute Schwartz inequalities + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_coord` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: ao_two_e_integrals_in_map + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + logical :: ao_two_e_integrals_in_map + + + Map of Atomic integrals + i(r1) j(r2) 1/r12 k(r1) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_integrals_map` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ezfio_filename` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`mpi_master` + * :c:data:`n_pt_max_integrals` + * :c:data:`nproc` + * :c:data:`nucl_coord` + * :c:data:`read_ao_two_e_integrals` + * :c:data:`zmq_context` + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_state` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: gauleg_t2 + + + File : :file:`ao_two_e_ints/gauss_legendre.irp.f` + + .. code:: fortran + + double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2) + double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2) + + + t_w(i,1,k) = w(i) + t_w(i,2,k) = t(i) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + + + +.. c:var:: gauleg_w + + + File : :file:`ao_two_e_ints/gauss_legendre.irp.f` + + .. code:: fortran + + double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2) + double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2) + + + t_w(i,1,k) = w(i) + t_w(i,2,k) = t(i) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + + + +.. c:function:: general_primitive_integral: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + double precision function general_primitive_integral(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + + + Computes the integral where p,q,r,s are Gaussian primitives + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`add_poly_multiply` + * :c:func:`give_polynom_mult_center_x` + * :c:func:`multiply_poly` + + +.. c:function:: i_x1_new: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) + + + recursive function involved in the two-electron integral + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + * :c:func:`i_x2_new` + * :c:func:`integrale_new` + * :c:func:`integrale_new_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + * :c:func:`i_x2_new` + + +.. c:function:: i_x1_pol_mult_a1: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + + + recursive function involved in the two-electron integral + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult` + * :c:func:`i_x1_pol_mult_a2` + * :c:func:`i_x1_pol_mult_recurs` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x2_pol_mult` + * :c:func:`multiply_poly` + + +.. c:function:: i_x1_pol_mult_a2: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + + + recursive function involved in the two-electron integral + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult` + * :c:func:`i_x1_pol_mult_recurs` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_a1` + * :c:func:`i_x2_pol_mult` + * :c:func:`multiply_poly` + + +.. c:function:: i_x1_pol_mult_recurs: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + + + recursive function involved in the two-electron integral + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult` + * :c:func:`i_x1_pol_mult_recurs` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_a1` + * :c:func:`i_x1_pol_mult_a2` + * :c:func:`i_x1_pol_mult_recurs` + * :c:func:`multiply_poly` + + +.. c:function:: i_x2_new: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) + + + recursive function involved in the two-electron integral + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + + +.. c:function:: i_x2_pol_mult: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) + + + recursive function involved in the two-electron integral + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult` + * :c:func:`i_x1_pol_mult_a1` + * :c:func:`i_x1_pol_mult_a2` + * :c:func:`i_x2_pol_mult` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x2_pol_mult` + * :c:func:`multiply_poly` + + + +Subroutines / functions +----------------------- + +.. c:function:: ao_l4: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + integer function ao_l4(i,j,k,l) + + + Computes the product of l values of i,j,k,and l + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_l` + + +.. c:function:: ao_two_e_integral: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + double precision function ao_two_e_integral(i,j,k,l) + + + integral of the AO basis or (ij|kl) + i(r1) j(r1) 1/r12 k(r2) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian` + + +.. c:function:: ao_two_e_integral_schwartz_accel: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) + + + integral of the AO basis or (ij|kl) + i(r1) j(r1) 1/r12 k(r2) l(r2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_power` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_prim_num` + * :c:data:`ao_nucl` + * :c:data:`nucl_coord` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian` + + +.. c:function:: ao_two_e_integrals_in_map_collector: + + + File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_in_map_collector(zmq_socket_pull) + + + Collects results from the AO integral calculation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`insert_into_ao_integrals_map` + + +.. c:function:: ao_two_e_integrals_in_map_slave: + + + File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_in_map_slave(thread,iproc) + + + Computes a buffer of integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_in_map_slave_inproc` + * :c:func:`ao_two_e_integrals_in_map_slave_tcp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`compute_ao_integrals_jl` + * :c:func:`end_zmq_push_socket` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`push_integrals` + + +.. c:function:: ao_two_e_integrals_in_map_slave_inproc: + + + File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_in_map_slave_inproc(i) + + + Computes a buffer of integrals. i is the ID of the current thread. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_in_map_slave` + + +.. c:function:: ao_two_e_integrals_in_map_slave_tcp: + + + File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` + + .. code:: fortran + + subroutine ao_two_e_integrals_in_map_slave_tcp(i) + + + Computes a buffer of integrals. i is the ID of the current thread. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_in_map_slave` + + +.. c:function:: clear_ao_map: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + Frees the memory of the AO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_deinit` + + +.. c:function:: compute_ao_integrals_jl: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + + + Parallel client for AO integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + * :c:data:`ao_num` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integral_schwartz` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_in_map_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`two_e_integrals_index` + + +.. c:function:: compute_ao_two_e_integrals: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value) + + + Compute AO 1/r12 integrals for all i and fixed j,k,l + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + * :c:data:`ao_num` + * :c:data:`ao_two_e_integral_schwartz` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:function:: dump_ao_integrals: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine dump_ao_integrals(filename) + + + Save to disk the |AO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`mpi_master` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_work_empty` + + +.. c:function:: eri: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + + + ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: + primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`integrale_new` + + +.. c:function:: gauleg: + + + File : :file:`ao_two_e_ints/gauss_legendre.irp.f` + + .. code:: fortran + + subroutine gauleg(x1,x2,x,w,n) + + + Gauss-Legendre + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`gauleg_t2` + + +.. c:function:: get_ao_map_size: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + function get_ao_map_size() + + + Returns the number of elements in the AO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + + +.. c:function:: get_ao_two_e_integral: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) + + + Gets one AO bi-electronic integral from the AO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_integrals_cache` + * :c:data:`ao_integrals_cache_min` + * :c:data:`ao_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_ao_two_e_integrals: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) + + + Gets multiple AO bi-electronic integral from the AO map . + All i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_no_exit_34` + * :c:func:`add_integrals_to_map_three_indices` + + +.. c:function:: get_ao_two_e_integrals_non_zero: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + + + Gets multiple AO bi-electronic integral from the AO map . + All non-zero i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: give_polynom_mult_center_x: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out) + + + subroutine that returns the explicit polynom in term of the "t" + variable of the following polynomw : + I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`general_primitive_integral` + * :c:func:`general_primitive_integral_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult` + + +.. c:function:: i_x1_pol_mult: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + + + recursive function involved in the two-electron integral + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_polynom_mult_center_x` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_pol_mult_a1` + * :c:func:`i_x1_pol_mult_a2` + * :c:func:`i_x1_pol_mult_recurs` + * :c:func:`i_x2_pol_mult` + + +.. c:function:: insert_into_ao_integrals_map: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) + + + Create new entry into AO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_in_map_collector` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_append` + + +.. c:function:: integrale_new: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + + calculate the integral of the polynom :: + I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) + between ( 0 ; 1) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_pt_max_integrals` + * :c:data:`gauleg_t2` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`eri` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_x1_new` + + +.. c:function:: load_ao_integrals: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer function load_ao_integrals(filename) + + + Read from disk the |AO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cache_map_reallocate` + * :c:func:`map_deinit` + * :c:func:`map_sort` + + +.. c:function:: n_pt_sup: + + + File : :file:`ao_two_e_ints/two_e_integrals.irp.f` + + .. code:: fortran + + integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + + + Returns the upper boundary of the degree of the polynomial involved in the + bielctronic integral : + Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) + + +.. c:function:: push_integrals: + + + File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` + + .. code:: fortran + + subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + + + Push integrals in the push socket + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + * :c:func:`ao_two_e_integrals_in_map_slave` + + +.. c:function:: two_e_integrals_index: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine two_e_integrals_index(i,j,k,l,i1) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_cache` + * :c:data:`ao_integrals_erf_cache` + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_integrals_map` + * :c:func:`compute_ao_integrals_erf_jl` + * :c:func:`compute_ao_integrals_jl` + * :c:func:`get_ao_two_e_integral` + * :c:func:`get_ao_two_e_integral_erf` + * :c:func:`get_ao_two_e_integrals_erf_non_zero` + * :c:func:`get_ao_two_e_integrals_non_zero` + * :c:func:`get_mo_two_e_integral_erf` + * :c:func:`get_mo_two_e_integrals_coulomb_ii` + * :c:func:`get_mo_two_e_integrals_erf` + * :c:func:`get_mo_two_e_integrals_erf_coulomb_ii` + * :c:func:`get_mo_two_e_integrals_erf_exch_ii` + * :c:func:`get_mo_two_e_integrals_erf_i1j1` + * :c:func:`get_mo_two_e_integrals_erf_ij` + * :c:func:`get_mo_two_e_integrals_exch_ii` + * :c:func:`get_mo_two_e_integrals_i1j1` + * :c:func:`get_mo_two_e_integrals_ij` + * :c:func:`get_two_e_integral` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_map` + * :c:func:`two_e_integrals_index_reverse` + + +.. c:function:: two_e_integrals_index_reverse: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine two_e_integrals_index_reverse(i,j,k,l,i1) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integral_alpha` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`two_e_integrals_index` + diff --git a/docs/source/modules/aux_quantities.rst b/docs/source/modules/aux_quantities.rst new file mode 100644 index 00000000..3ded29f8 --- /dev/null +++ b/docs/source/modules/aux_quantities.rst @@ -0,0 +1,52 @@ +.. _module_aux_quantities: + +.. program:: aux_quantities + +.. default-role:: option + +============== +aux_quantities +============== + + +This module contains some global variables (such as densities and energies) +which are stored in the EZFIO folder in a different place than determinants. +This is used in practice to store density matrices which can be obtained from +any methods, as long as they are stored in the same MO basis which is used for +the calculations. In |RSDFT| calculations, this can be done to perform damping +on the density in order to speed up convergence. + +The main providers of that module are: + +* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the + one-body alpha and beta densities which are necessary read from the EZFIO + folder. + + +Thanks to these providers you can use any density matrix that does not +necessary corresponds to that of the current wave function. + + + +EZFIO parameters +---------------- + +.. option:: data_energy_var + + Variational energy computed with the wave function + + +.. option:: data_energy_proj + + Projected energy computed with the wave function + + +.. option:: data_one_e_dm_alpha_mo + + Alpha one body density matrix on the |MO| basis computed with the wave function + + +.. option:: data_one_e_dm_beta_mo + + Beta one body density matrix on the |MO| basis computed with the wave function + diff --git a/docs/source/modules/becke_numerical_grid.rst b/docs/source/modules/becke_numerical_grid.rst new file mode 100644 index 00000000..2b1fbb79 --- /dev/null +++ b/docs/source/modules/becke_numerical_grid.rst @@ -0,0 +1,828 @@ +.. _module_becke_numerical_grid: + +.. program:: becke_numerical_grid + +.. default-role:: option + +==================== +becke_numerical_grid +==================== + +This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions. + +This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains +a certain number of radial and angular points. No pruning is done on the angular part of the grid. + +The main keyword for that module is: + +* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`. + +The main providers of that module are: + +* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details. +* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary. +* `final_grid_points` which are the (x,y,z) coordinates of the grid points. +* `final_weight_at_r_vector` which are the weights at each grid point + + +For a simple example of how to use the grid, see :file:`example.irp.f`. + +The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/). +See next section for explanations and citation policies. + +.. code-block:: text + + This subroutine is part of a set of subroutines that generate + Lebedev grids [1-6] for integration on a sphere. The original + C-code [1] was kindly provided by Dr. Dmitri N. Laikov and + translated into fortran by Dr. Christoph van Wuellen. + This subroutine was translated using a C to fortran77 conversion + tool written by Dr. Christoph van Wuellen. + + Users of this code are asked to include reference [1] in their + publications, and in the user- and programmers-manuals + describing their codes. + + This code was distributed through CCL (http://www.ccl.net/). + + [1] V.I. Lebedev, and D.N. Laikov + "A quadrature formula for the sphere of the 131st + algebraic order of accuracy" + Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. + + [2] V.I. Lebedev + "A quadrature formula for the sphere of 59th algebraic + order of accuracy" + Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. + + [3] V.I. Lebedev, and A.L. Skorokhodov + "Quadrature formulas of orders 41, 47, and 53 for the sphere" + Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. + + [4] V.I. Lebedev + "Spherical quadrature formulas exact to orders 25-29" + Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. + + [5] V.I. Lebedev + "Quadratures on a sphere" + Computational Mathematics and Mathematical Physics, Vol. 16, + 1976, pp. 10-24. + + [6] V.I. Lebedev + "Values of the nodes and weights of ninth to seventeenth + order Gauss-Markov quadrature formulae invariant under the + octahedron group with inversion" + Computational Mathematics and Mathematical Physics, Vol. 15, + 1975, pp. 44-51. + + + + + +EZFIO parameters +---------------- + +.. option:: grid_type_sgn + + Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ] + + Default: 2 + + +Providers +--------- + +.. c:var:: alpha_knowles + + + File : :file:`becke_numerical_grid/integration_radial.irp.f` + + .. code:: fortran + + double precision, allocatable :: alpha_knowles (100) + + + Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) + as a function of the nuclear charge + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + +.. c:var:: angular_quadrature_points + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3) + double precision, allocatable :: weights_angular_points (n_points_integration_angular) + + + weights and grid points for the integration on the angular variables on + the unit sphere centered on (0,0,0) + According to the LEBEDEV scheme + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_radial_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + +.. c:var:: dr_radial_integral + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: grid_points_radial (n_points_radial_grid) + double precision :: dr_radial_integral + + + points in [0,1] to map the radial integral [0,\infty] + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_radial_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + +.. c:var:: final_grid_points + + + File : :file:`becke_numerical_grid/grid_becke_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points (3,n_points_final_grid) + double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid) + integer, allocatable :: index_final_points (3,n_points_final_grid) + integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point + + final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions + + index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point + + index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_pbe` + * :c:data:`mos_in_r_array` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: final_weight_at_r + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`alpha_knowles` + * :c:data:`angular_quadrature_points` + * :c:data:`grid_points_radial` + * :c:data:`m_knowles` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_charge` + * :c:data:`nucl_num` + * :c:data:`weight_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + + +.. c:var:: final_weight_at_r_vector + + + File : :file:`becke_numerical_grid/grid_becke_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points (3,n_points_final_grid) + double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid) + integer, allocatable :: index_final_points (3,n_points_final_grid) + integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point + + final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions + + index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point + + index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_pbe` + * :c:data:`mos_in_r_array` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: grid_points_per_atom + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num) + + + x,y,z coordinates of grid points used for integration in 3d space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`alpha_knowles` + * :c:data:`angular_quadrature_points` + * :c:data:`grid_points_radial` + * :c:data:`m_knowles` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`weight_at_r` + + +.. c:var:: grid_points_radial + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: grid_points_radial (n_points_radial_grid) + double precision :: dr_radial_integral + + + points in [0,1] to map the radial integral [0,\infty] + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_radial_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + +.. c:var:: index_final_points + + + File : :file:`becke_numerical_grid/grid_becke_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points (3,n_points_final_grid) + double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid) + integer, allocatable :: index_final_points (3,n_points_final_grid) + integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point + + final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions + + index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point + + index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_pbe` + * :c:data:`mos_in_r_array` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: index_final_points_reverse + + + File : :file:`becke_numerical_grid/grid_becke_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points (3,n_points_final_grid) + double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid) + integer, allocatable :: index_final_points (3,n_points_final_grid) + integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point + + final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions + + index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point + + index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_pbe` + * :c:data:`mos_in_r_array` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: m_knowles + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + integer :: m_knowles + + + value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996) + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + +.. c:var:: n_points_final_grid + + + File : :file:`becke_numerical_grid/grid_becke_vector.irp.f` + + .. code:: fortran + + integer :: n_points_final_grid + + + Number of points which are non zero + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_pbe` + * :c:data:`final_grid_points` + * :c:data:`mos_grad_in_r_array` + * :c:data:`mos_in_r_array` + * :c:data:`mos_lapl_in_r_array` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: n_points_grid_per_atom + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + integer :: n_points_grid_per_atom + + + Number of grid points per atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_radial_grid` + + + +.. c:var:: n_points_integration_angular + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + integer :: n_points_radial_grid + integer :: n_points_integration_angular + + + n_points_radial_grid = number of radial grid points per atom + + n_points_integration_angular = number of angular grid points per atom + + These numbers are automatically set by setting the grid_type_sgn parameter + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`grid_type_sgn` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`angular_quadrature_points` + * :c:data:`final_grid_points` + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`grid_points_radial` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_grid_per_atom` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`weight_at_r` + + +.. c:var:: n_points_radial_grid + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + integer :: n_points_radial_grid + integer :: n_points_integration_angular + + + n_points_radial_grid = number of radial grid points per atom + + n_points_integration_angular = number of angular grid points per atom + + These numbers are automatically set by setting the grid_type_sgn parameter + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`grid_type_sgn` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`angular_quadrature_points` + * :c:data:`final_grid_points` + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`grid_points_radial` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_grid_per_atom` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`weight_at_r` + + +.. c:var:: weight_at_r + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + Weight function at grid points : w_n(r) according to the equation (22) + of Becke original paper (JCP, 88, 1988) + + The "n" discrete variable represents the nucleis which in this array is + represented by the last dimension and the points are labelled by the + other dimensions. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_coord_transp` + * :c:data:`nucl_dist_inv` + * :c:data:`nucl_num` + * :c:data:`slater_bragg_type_inter_distance_ua` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + + +.. c:var:: weights_angular_points + + + File : :file:`becke_numerical_grid/grid_becke.irp.f` + + .. code:: fortran + + double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3) + double precision, allocatable :: weights_angular_points (n_points_integration_angular) + + + weights and grid points for the integration on the angular variables on + the unit sphere centered on (0,0,0) + According to the LEBEDEV scheme + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_radial_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + + +Subroutines / functions +----------------------- + +.. c:function:: cell_function_becke: + + + File : :file:`becke_numerical_grid/step_function_becke.irp.f` + + .. code:: fortran + + double precision function cell_function_becke(r,atom_number) + + + atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) + r(1:3) :: x,y,z coordinantes of the current point + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + * :c:data:`slater_bragg_type_inter_distance_ua` + * :c:data:`nucl_coord_transp` + * :c:data:`nucl_num` + + +.. c:function:: derivative_knowles_function: + + + File : :file:`becke_numerical_grid/integration_radial.irp.f` + + .. code:: fortran + + double precision function derivative_knowles_function(alpha,m,x) + + + Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points + + +.. c:function:: example_becke_numerical_grid: + + + File : :file:`becke_numerical_grid/example.irp.f` + + subroutine that illustrates the main features available in becke_numerical_grid + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_final_grid` + * :c:data:`final_weight_at_r` + * :c:data:`n_points_radial_grid` + * :c:data:`grid_points_per_atom` + * :c:data:`final_grid_points` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + +.. c:function:: f_function_becke: + + + File : :file:`becke_numerical_grid/step_function_becke.irp.f` + + .. code:: fortran + + double precision function f_function_becke(x) + + + + +.. c:function:: knowles_function: + + + File : :file:`becke_numerical_grid/integration_radial.irp.f` + + .. code:: fortran + + double precision function knowles_function(alpha,m,x) + + + Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : + the Log "m" function ( equation (7) in the paper ) + + +.. c:function:: step_function_becke: + + + File : :file:`becke_numerical_grid/step_function_becke.irp.f` + + .. code:: fortran + + double precision function step_function_becke(x) + + + Step function of the Becke paper (1988, JCP,88(4)) + diff --git a/docs/source/modules/bitmask.rst b/docs/source/modules/bitmask.rst new file mode 100644 index 00000000..5d23a678 --- /dev/null +++ b/docs/source/modules/bitmask.rst @@ -0,0 +1,2526 @@ +.. _module_bitmask: + +.. program:: bitmask + +.. default-role:: option + +============== +bitmask module +============== + +The central part of this module is the :file:`bitmasks_module.f90` file. It contains +the constants that will be used to define on which kind of integer the bitmasks +will be defined. + +In the program, to represent a determinant as a pair of bitstrings, +the determinant should be defined as + +.. code-block:: fortran + + use bitmasks + integer(bit_kind) :: determinant(N_int,2) + + +:file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like +transforming a bit string to a list of integers for example. + + +`bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent:: + + 2**bit_kind_shift = bit_kind_size + bit_kind = bit_kind_size / 8 + + +For an example of how to use the bitmaks, see the file :file:`example.irp.f`. + + + +Providers +--------- + +.. c:var:: cas_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: cas_bitmask (N_int,2,N_cas_bitmask) + + + Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`full_ijkl_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`hf_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_cas_bitmask` + * :c:data:`n_generators_bitmask` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`closed_shell_ref_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`list_act` + * :c:data:`n_act_orb` + * :c:data:`psi_cas` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_act_bitmask` + + +.. c:var:: closed_shell_ref_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: closed_shell_ref_bitmask (N_int,2) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + + +.. c:var:: core_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: core_bitmask (N_int,2) + integer :: n_core_orb + + + Core + deleted orbitals bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`full_ijkl_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_int` + * :c:data:`reunion_of_cas_inact_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_core` + * :c:data:`n_core_orb_allocate` + * :c:data:`pt2_f` + * :c:data:`reunion_of_core_inact_bitmask` + + +.. c:var:: core_inact_act_bitmask_4 + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: core_inact_act_bitmask_4 (N_int,4) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_act_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + +.. c:var:: core_inact_virt_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2) + integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2) + + + Reunion of the inactive and virtual bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + + +.. c:var:: full_ijkl_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: full_ijkl_bitmask (N_int) + + + Bitmask to include all possible MOs + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_class` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`core_bitmask` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`full_ijkl_bitmask_4` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + + +.. c:var:: full_ijkl_bitmask_4 + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: full_ijkl_bitmask_4 (N_int,4) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`full_ijkl_bitmask` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + + +.. c:var:: generators_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: generators_bitmask (N_int,2,6,N_generators_bitmask) + + + Bitmasks for generator determinants. + (N_int, alpha/beta, hole/particle, generator). + + 3rd index is : + + * 1 : hole for single exc + + * 2 : particle for single exc + + * 3 : hole for 1st exc of double + + * 4 : particle for 1st exc of double + + * 5 : hole for 2nd exc of double + + * 6 : particle for 2nd exc of double + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`full_ijkl_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask` + * :c:data:`n_int` + + + +.. c:var:: generators_bitmask_restart + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: generators_bitmask_restart (N_int,2,6,N_generators_bitmask_restart) + + + Bitmasks for generator determinants. + (N_int, alpha/beta, hole/particle, generator). + + 3rd index is : + + * 1 : hole for single exc + + * 2 : particle for single exc + + * 3 : hole for 1st exc of double + + * 4 : particle for 1st exc of double + + * 5 : hole for 2nd exc of double + + * 6 : particle for 2nd exc of double + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`full_ijkl_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`inact_bitmask` + + +.. c:var:: hf_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: hf_bitmask (N_int,2) + + + Hartree Fock bit mask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`degree_max_generators` + * :c:data:`double_exc_bitmask` + * :c:data:`max_degree_exc` + * :c:data:`psi_cas` + * :c:data:`psi_det` + * :c:data:`ref_bitmask` + * :c:data:`single_exc_bitmask` + * :c:data:`unpaired_alpha_electrons` + + +.. c:var:: i_bitmask_gen + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: i_bitmask_gen + + + Current bitmask for the generators + + + +.. c:var:: inact_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_bitmask (N_int,2) + integer(bit_kind), allocatable :: virt_bitmask (N_int,2) + integer :: n_inact_orb + integer :: n_virt_orb + + + inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + n_inact_orb : Number of inactive orbitals + virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + n_virt_orb : Number of virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`n_inact_orb_allocate` + * :c:data:`n_virt_orb_allocate` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`virt_bitmask_4` + + +.. c:var:: inact_virt_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2) + integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2) + + + Reunion of the inactive and virtual bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + + +.. c:var:: index_holes_bitmask + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: index_holes_bitmask (3) + + + Index of the holes in the generators_bitmasks + + + +.. c:var:: index_particl_bitmask + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: index_particl_bitmask (3) + + + Index of the holes in the generators_bitmasks + + + +.. c:var:: list_act + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_act (n_act_orb) + integer, allocatable :: list_act_reverse (mo_num) + + + list_act(i) = index of the ith active orbital + + list_act_reverse : reverse list of active orbitals + list_act_reverse(i) = 0 ::> not an active + list_act_reverse(i) = k ::> IS the kth active orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + + +.. c:var:: list_act_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_act (n_act_orb) + integer, allocatable :: list_act_reverse (mo_num) + + + list_act(i) = index of the ith active orbital + + list_act_reverse : reverse list of active orbitals + list_act_reverse(i) = 0 ::> not an active + list_act_reverse(i) = k ::> IS the kth active orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + + +.. c:var:: list_core + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core (n_core_orb) + integer, allocatable :: list_core_reverse (mo_num) + + + List of the core orbitals that are never excited in post CAS method + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + + +.. c:var:: list_core_inact + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core_inact (n_core_inact_orb) + integer, allocatable :: list_core_inact_reverse (mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_core_inact_orb` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_bitmask` + + + +.. c:var:: list_core_inact_act + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core_inact_act (n_core_inact_act_orb) + integer, allocatable :: list_core_inact_act_reverse (mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`list_inact` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_act_bitmask` + + + +.. c:var:: list_core_inact_act_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core_inact_act (n_core_inact_act_orb) + integer, allocatable :: list_core_inact_act_reverse (mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`list_inact` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_act_bitmask` + + + +.. c:var:: list_core_inact_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core_inact (n_core_inact_orb) + integer, allocatable :: list_core_inact_reverse (mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_core_inact_orb` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_bitmask` + + + +.. c:var:: list_core_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_core (n_core_orb) + integer, allocatable :: list_core_reverse (mo_num) + + + List of the core orbitals that are never excited in post CAS method + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + + +.. c:var:: list_inact + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_inact (n_inact_orb) + integer, allocatable :: list_virt (n_virt_orb) + integer, allocatable :: list_inact_reverse (mo_num) + integer, allocatable :: list_virt_reverse (mo_num) + + + list_inact : List of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + list_virt : List of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + list_inact_reverse : reverse list of inactive orbitals + list_inact_reverse(i) = 0 ::> not an inactive + list_inact_reverse(i) = k ::> IS the kth inactive + list_virt_reverse : reverse list of virtual orbitals + list_virt_reverse(i) = 0 ::> not an virtual + list_virt_reverse(i) = k ::> IS the kth virtual + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact_act` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: list_inact_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_inact (n_inact_orb) + integer, allocatable :: list_virt (n_virt_orb) + integer, allocatable :: list_inact_reverse (mo_num) + integer, allocatable :: list_virt_reverse (mo_num) + + + list_inact : List of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + list_virt : List of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + list_inact_reverse : reverse list of inactive orbitals + list_inact_reverse(i) = 0 ::> not an inactive + list_inact_reverse(i) = k ::> IS the kth inactive + list_virt_reverse : reverse list of virtual orbitals + list_virt_reverse(i) = 0 ::> not an virtual + list_virt_reverse(i) = k ::> IS the kth virtual + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact_act` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: list_virt + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_inact (n_inact_orb) + integer, allocatable :: list_virt (n_virt_orb) + integer, allocatable :: list_inact_reverse (mo_num) + integer, allocatable :: list_virt_reverse (mo_num) + + + list_inact : List of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + list_virt : List of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + list_inact_reverse : reverse list of inactive orbitals + list_inact_reverse(i) = 0 ::> not an inactive + list_inact_reverse(i) = k ::> IS the kth inactive + list_virt_reverse : reverse list of virtual orbitals + list_virt_reverse(i) = 0 ::> not an virtual + list_virt_reverse(i) = k ::> IS the kth virtual + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact_act` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: list_virt_reverse + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer, allocatable :: list_inact (n_inact_orb) + integer, allocatable :: list_virt (n_virt_orb) + integer, allocatable :: list_inact_reverse (mo_num) + integer, allocatable :: list_virt_reverse (mo_num) + + + list_inact : List of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + list_virt : List of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + list_inact_reverse : reverse list of inactive orbitals + list_inact_reverse(i) = 0 ::> not an inactive + list_inact_reverse(i) = k ::> IS the kth inactive + list_virt_reverse : reverse list of virtual orbitals + list_virt_reverse(i) = 0 ::> not an virtual + list_virt_reverse(i) = k ::> IS the kth virtual + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`mo_num` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact_act` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: mpi_bit_kind + + + File : :file:`bitmask/mpi.irp.f` + + .. code:: fortran + + integer :: mpi_bit_kind + + + MPI bit kind type + + + +.. c:var:: n_act_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_act_orb + + + number of active orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + * :c:data:`list_act` + + +.. c:var:: n_cas_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_cas_bitmask + + + Number of bitmasks for CAS + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`psi_cas` + + +.. c:var:: n_core_inact_act_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2) + integer :: n_core_inact_act_orb + + + Reunion of the core, inactive and active bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_inact_act_bitmask_4` + * :c:data:`list_core_inact_act` + + +.. c:var:: n_core_inact_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_core_inact_orb + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact` + + +.. c:var:: n_core_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: core_bitmask (N_int,2) + integer :: n_core_orb + + + Core + deleted orbitals bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`full_ijkl_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_int` + * :c:data:`reunion_of_cas_inact_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_core` + * :c:data:`n_core_orb_allocate` + * :c:data:`pt2_f` + * :c:data:`reunion_of_core_inact_bitmask` + + +.. c:var:: n_core_orb_allocate + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_core_orb_allocate + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + + + +.. c:var:: n_generators_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_generators_bitmask + + + Number of bitmasks for generators + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + + +.. c:var:: n_generators_bitmask_restart + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_generators_bitmask_restart + + + Number of bitmasks for generators + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask_restart` + * :c:data:`inact_bitmask` + + +.. c:var:: n_inact_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_bitmask (N_int,2) + integer(bit_kind), allocatable :: virt_bitmask (N_int,2) + integer :: n_inact_orb + integer :: n_virt_orb + + + inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + n_inact_orb : Number of inactive orbitals + virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + n_virt_orb : Number of virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`n_inact_orb_allocate` + * :c:data:`n_virt_orb_allocate` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`virt_bitmask_4` + + +.. c:var:: n_inact_orb_allocate + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_inact_orb_allocate + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + + + +.. c:var:: n_int + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_int + + + Number of 64-bit integers needed to represent determinants as binary strings + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`ci_electronic_energy` + * :c:data:`closed_shell_ref_bitmask` + * :c:data:`coef_hf_selector` + * :c:data:`core_bitmask` + * :c:data:`core_inact_act_bitmask_4` + * :c:data:`degree_max_generators` + * :c:data:`det_to_occ_pattern` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`double_exc_bitmask` + * :c:data:`exc_degree_per_selectors` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`full_ijkl_bitmask` + * :c:data:`full_ijkl_bitmask_4` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + * :c:data:`hf_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`list_core_inact` + * :c:data:`list_core_inact_act` + * :c:data:`list_inact` + * :c:data:`max_degree_exc` + * :c:data:`mo_energy_expval` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_act_orb` + * :c:data:`n_cas_bitmask` + * :c:data:`n_core_inact_orb` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_cas` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_hii` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_energy` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + * :c:data:`ref_closed_shell_bitmask` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_act_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s2_values` + * :c:data:`single_exc_bitmask` + * :c:data:`singles_alpha_csc` + * :c:data:`singles_alpha_csc_idx` + * :c:data:`singles_beta_csc` + * :c:data:`singles_beta_csc_idx` + * :c:data:`unpaired_alpha_electrons` + * :c:data:`virt_bitmask_4` + + +.. c:var:: n_virt_orb + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_bitmask (N_int,2) + integer(bit_kind), allocatable :: virt_bitmask (N_int,2) + integer :: n_inact_orb + integer :: n_virt_orb + + + inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + n_inact_orb : Number of inactive orbitals + virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + n_virt_orb : Number of virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`n_inact_orb_allocate` + * :c:data:`n_virt_orb_allocate` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`virt_bitmask_4` + + +.. c:var:: n_virt_orb_allocate + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer :: n_virt_orb_allocate + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + + + +.. c:var:: ref_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: ref_bitmask (N_int,2) + + + Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`closed_shell_ref_bitmask` + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`exc_degree_per_selectors` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`ref_bitmask_energy` + * :c:data:`ref_closed_shell_bitmask` + + +.. c:var:: reunion_of_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: reunion_of_bitmask (N_int,2) + + + Reunion of the inactive, active and virtual bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + + +.. c:var:: reunion_of_cas_inact_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: reunion_of_cas_inact_bitmask (N_int,2) + + + Reunion of the inactive, active and virtual bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + + +.. c:var:: reunion_of_core_inact_act_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2) + integer :: n_core_inact_act_orb + + + Reunion of the core, inactive and active bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`n_int` + * :c:data:`reunion_of_core_inact_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_inact_act_bitmask_4` + * :c:data:`list_core_inact_act` + + +.. c:var:: reunion_of_core_inact_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: reunion_of_core_inact_bitmask (N_int,2) + + + Reunion of the core and inactive and virtual bitmasks + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`list_core_inact` + * :c:data:`n_core_inact_orb` + * :c:data:`reunion_of_core_inact_act_bitmask` + + +.. c:var:: unpaired_alpha_electrons + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: unpaired_alpha_electrons (N_int) + + + Bitmask reprenting the unpaired alpha electrons in the HF_bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_int` + + + +.. c:var:: virt_bitmask + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: inact_bitmask (N_int,2) + integer(bit_kind), allocatable :: virt_bitmask (N_int,2) + integer :: n_inact_orb + integer :: n_virt_orb + + + inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + in post CAS methods + n_inact_orb : Number of inactive orbitals + virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + in post CAS methods + n_virt_orb : Number of virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`mpi_master` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`n_inact_orb_allocate` + * :c:data:`n_virt_orb_allocate` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`virt_bitmask_4` + + +.. c:var:: virt_bitmask_4 + + + File : :file:`bitmask/bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: virt_bitmask_4 (N_int,4) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + + + +Subroutines / functions +----------------------- + +.. c:function:: bitstring_to_hexa: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine bitstring_to_hexa( output, string, Nint ) + + + Transform a bit string to a string in hexadecimal format for printing + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + * :c:func:`debug_spindet` + + +.. c:function:: bitstring_to_list: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine bitstring_to_list( string, list, n_elements, Nint) + + + Gives the inidices(+1) of the bits set to 1 in the bit string + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_erf` + * :c:func:`add_integrals_to_map_no_exit_34` + * :c:func:`add_integrals_to_map_three_indices` + * :c:func:`create_microlist` + * :c:func:`diag_h_mat_elem_au0_h_au0` + * :c:func:`example_bitmask` + * :c:func:`getmobiles` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`list_core_inact` + * :c:data:`list_core_inact_act` + * :c:data:`list_inact` + * :c:data:`ref_bitmask_energy` + + +.. c:function:: bitstring_to_str: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine bitstring_to_str( output, string, Nint ) + + + Transform a bit string to a string for printing + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_erf` + * :c:func:`add_integrals_to_map_three_indices` + * :c:func:`example_bitmask` + * :c:func:`print_det` + * :c:func:`print_spindet` + + +.. c:function:: broadcast_chunks_bit_kind: + + + File : :file:`bitmask/mpi.irp.f` + + .. code:: fortran + + subroutine broadcast_chunks_bit_kind(A, LDA) + + + Broadcast with chunks of ~2GB + + +.. c:function:: clear_bit_to_integer: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine clear_bit_to_integer(i_physical,key,Nint) + + + set to 0 the bit number i_physical in the bitstring key + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`example_bitmask` + * :c:data:`ref_closed_shell_bitmask` + + +.. c:function:: debug_det: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine debug_det(string,Nint) + + + Subroutine to print the content of a determinant in '+-' notation and + hexadecimal representation. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`build_fock_tmp` + * :c:func:`example_determinants` + * :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose` + * :c:func:`number_of_holes_verbose` + * :c:func:`number_of_particles_verbose` + * :c:func:`routine_example_psi_det` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_hexa` + * :c:func:`print_det` + + +.. c:function:: debug_spindet: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine debug_spindet(string,Nint) + + + Subroutine to print the content of a determinant in '+-' notation and + hexadecimal representation. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_hexa` + * :c:func:`print_spindet` + + +.. c:function:: example_bitmask: + + + File : :file:`bitmask/example.irp.f` + + subroutine that illustrates the main features available in bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`list_act` + * :c:data:`inact_bitmask` + * :c:data:`mo_num` + * :c:data:`core_bitmask` + * :c:data:`n_act_orb` + * :c:data:`list_core` + * :c:data:`list_inact` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + * :c:func:`bitstring_to_str` + * :c:func:`clear_bit_to_integer` + * :c:func:`set_bit_to_integer` + + +.. c:function:: initialize_bitmask_to_restart_ones: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + Initialization of the generators_bitmask to the restart bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask_restart` + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + + +.. c:function:: is_a_1h: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_1h(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_1h1p: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_1h1p(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_1h2p: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_1h2p(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_1p: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_1p(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_2h: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_2h(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_2h1p: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_2h1p(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_2p: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_2p(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_a_two_holes_two_particles: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_a_two_holes_two_particles(key_in) + + + logical function that returns True if the determinant 'key_in' + belongs to the 2h-2p excitation class of the DDCI space + this is calculated using the CAS_bitmask that defines the active + orbital space, the inact_bitmasl that defines the inactive oribital space + and the virt_bitmask that defines the virtual orbital space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + +.. c:function:: is_i_in_virtual: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + logical function is_i_in_virtual(i) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + +.. c:function:: is_the_hole_in_det: + + + File : :file:`bitmask/find_hole.irp.f` + + .. code:: fortran + + logical function is_the_hole_in_det(key_in,ispin,i_hole) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: is_the_particl_in_det: + + + File : :file:`bitmask/find_hole.irp.f` + + .. code:: fortran + + logical function is_the_particl_in_det(key_in,ispin,i_particl) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: list_to_bitstring: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine list_to_bitstring( string, list, n_elements, Nint) + + + Returns the physical string "string(N_int,2)" from the array of + occupations "list(N_int*bit_kind_size,2) + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + + +.. c:function:: modify_bitmasks_for_hole: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine modify_bitmasks_for_hole(i_hole) + + + modify the generators_bitmask in order that one can only excite + the electrons occupying i_hole + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + * :c:data:`index_holes_bitmask` + + +.. c:function:: modify_bitmasks_for_hole_in_out: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine modify_bitmasks_for_hole_in_out(i_hole) + + + modify the generators_bitmask in order that one can only excite + the electrons occupying i_hole + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`index_holes_bitmask` + + +.. c:function:: modify_bitmasks_for_particl: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine modify_bitmasks_for_particl(i_part) + + + modify the generators_bitmask in order that one can only excite + the electrons to the orbital i_part + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`index_particl_bitmask` + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + + +.. c:function:: number_of_holes: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + integer function number_of_holes(key_in) + + + Function that returns the number of holes in the inact space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`n_int` + + +.. c:function:: number_of_holes_verbose: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + integer function number_of_holes_verbose(key_in) + + + function that returns the number of holes in the inact space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + + +.. c:function:: number_of_particles: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + integer function number_of_particles(key_in) + + + function that returns the number of particles in the virtual space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + +.. c:function:: number_of_particles_verbose: + + + File : :file:`bitmask/bitmask_cas_routines.irp.f` + + .. code:: fortran + + integer function number_of_particles_verbose(key_in) + + + function that returns the number of particles in the inact space + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`inact_bitmask` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + + +.. c:function:: print_det: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine print_det(string,Nint) + + + Subroutine to print the content of a determinant using the '+-' notation + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + * :c:func:`example_determinants` + * :c:func:`print_generators_bitmasks_holes` + * :c:func:`print_generators_bitmasks_holes_for_one_generator` + * :c:func:`print_generators_bitmasks_particles` + * :c:func:`print_generators_bitmasks_particles_for_one_generator` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_str` + + +.. c:function:: print_generators_bitmasks_holes: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + * :c:data:`n_int` + * :c:data:`index_holes_bitmask` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`print_det` + + +.. c:function:: print_generators_bitmasks_holes_for_one_generator: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine print_generators_bitmasks_holes_for_one_generator(i_gen) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + * :c:data:`n_int` + * :c:data:`index_holes_bitmask` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`print_det` + + +.. c:function:: print_generators_bitmasks_particles: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`index_particl_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`print_det` + + +.. c:function:: print_generators_bitmasks_particles_for_one_generator: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine print_generators_bitmasks_particles_for_one_generator(i_gen) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`index_particl_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`print_det` + + +.. c:function:: print_spindet: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine print_spindet(string,Nint) + + + Subroutine to print the content of a determinant using the '+-' notation + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_spindet` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_str` + + +.. c:function:: set_bit_to_integer: + + + File : :file:`bitmask/bitmasks_routines.irp.f` + + .. code:: fortran + + subroutine set_bit_to_integer(i_physical,key,Nint) + + + set to 1 the bit number i_physical in the bitstring key + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`example_bitmask` + + +.. c:function:: set_bitmask_hole_as_input: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine set_bitmask_hole_as_input(input_bimask) + + + set the generators_bitmask for the holes + as the input_bimask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + * :c:data:`index_holes_bitmask` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + + +.. c:function:: set_bitmask_particl_as_input: + + + File : :file:`bitmask/modify_bitmasks.irp.f` + + .. code:: fortran + + subroutine set_bitmask_particl_as_input(input_bimask) + + + set the generators_bitmask for the particles + as the input_bimask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`index_particl_bitmask` + * :c:data:`n_generators_bitmask` + * :c:data:`generators_bitmask` + * :c:data:`n_int` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + diff --git a/docs/source/modules/cipsi.rst b/docs/source/modules/cipsi.rst new file mode 100644 index 00000000..1a15b68c --- /dev/null +++ b/docs/source/modules/cipsi.rst @@ -0,0 +1,2216 @@ +.. _module_cipsi: + +.. program:: cipsi + +.. default-role:: option + +===== +cipsi +===== + +|CIPSI| algorithm. + +The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single +determinant, or with the wave function in the |EZFIO| database if +:option:`determinants read_wf` is |true|. + +The :c:func:`run_cipsi` subroutine iteratively: + +* Selects the most important determinants from the external space and adds them to the + internal space +* If :option:`determinants s2_eig` is |true|, it adds all the necessary + determinants to allow the eigenstates of |H| to be eigenstates of |S^2| +* Diagonalizes |H| in the enlarged internal space +* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2` + or deterministically, depending on :option:`perturbation do_pt2` +* Extrapolates the variational energy by fitting + :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` + +The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that +:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation +of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It + +* Selects the most important determinants from the external space and adds them to the + internal space, on the fly with the computation of the PT2 with the stochastic algorithm + presented in :cite:`Garniron_2017.2`. +* If :option:`determinants s2_eig` is |true|, it adds all the necessary + determinants to allow the eigenstates of |H| to be eigenstates of |S^2| +* Extrapolates the variational energy by fitting + :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` +* Diagonalizes |H| in the enlarged internal space + + +The number of selected determinants at each iteration will be such that the +size of the wave function will double at every iteration. If :option:`determinants +s2_eig` is |true|, then the number of selected determinants will be 1.5x the +current number, and then all the additional determinants will be added. + +By default, the program will stop when more than one million determinants have +been selected, or when the |PT2| energy is below :math:`10^{-4}`. + +The variational and |PT2| energies of the iterations are stored in the +|EZFIO| database, in the :ref:`iterations` module. + + + +Computation of the |PT2| energy +------------------------------- + +At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet +zeroth-order Hamiltonian: + +.. math:: + + E_{\text{PT2}} = \sum_{ \alpha } + \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2} + {E - \langle \alpha | \hat{H} | \alpha \rangle} + +where the |kalpha| determinants are generated by applying all the single and +double excitation operators to all the determinants of the wave function +:math:`\Psi_G`. + +When the hybrid-deterministic/stochastic algorithm is chosen +(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the +internal space. +When the deterministic algorithm is chosen (:option:`perturbation do_pt2` +is set to |false|), :math:`Psi_G` is a truncation of |Psi| using +:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation +of |Psi| using :option:`determinants threshold_selectors`, and re-weighted +by :math:`1/\langle \Psi_s | \Psi_s \rangle`. + +At every iteration, while computing the |PT2|, the variance of the wave +function is also computed: + +.. math:: + + \sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle - + \langle \Psi | \hat{H} | \Psi \rangle^2 \\ + & = \sum_{i \in \text{FCI}} + \langle \Psi | \hat{H} | i \rangle + \langle i | \hat{H} | \Psi \rangle - + \langle \Psi | \hat{H} | \Psi \rangle^2 \\ + & = \sum_{ \alpha } + \langle |\Psi | \hat{H} | \alpha \rangle|^2. + +The expression of the variance is the same as the expression of the |PT2|, with +a denominator of 1. It measures how far the wave function is from the |FCI| +solution. Note that the absence of denominator in the Heat-Bath selected |CI| +method is selection method by minimization of the variance, whereas |CIPSI| is +a selection method by minimization of the energy. + + +If :option:`perturbation do_pt2` is set to |false|, then the stochastic +|PT2| is not computed, and an approximate value is obtained from the |CIPSI| +selection. The calculation is faster, but the extrapolated |FCI| value is +less accurate. This way of running the code should be used when the only +goal is to generate a wave function, as for using |CIPSI| wave functions as +trial wave functions of |QMC| calculations for example. + + +The :command:`PT2` program reads the wave function of the |EZFIO| database +and computes the energy and the |PT2| contribution. + + +State-averaging +--------------- + +Extrapolated |FCI| energy +------------------------- + +An estimate of the |FCI| energy is computed by extrapolating + +.. math:: + + E=E_\text{FCI} - \alpha\, E_\text{PT2} + +This extrapolation is done for all the requested states, and excitation +energies are printed as energy differences between the extrapolated +energies of the excited states and the extrapolated energy of the ground +state. + +The extrapolations are given considering the 2 last points, the 3 last points, ..., +the 7 last points. The extrapolated value should be chosen such that the extrpolated +value is stable with the number of points. + + + + +Providers +--------- + +.. c:var:: initialize_pt2_e0_denominator + + + File : :file:`cipsi/energy.irp.f` + + .. code:: fortran + + logical :: initialize_pt2_e0_denominator + + + If true, initialize pt2_E0_denominator + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_e0_denominator` + + +.. c:function:: pt2_collector: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, & + variance, norm, b, N_) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + * :c:data:`pt2_stoch_istate` + * :c:data:`n_states` + * :c:data:`pt2_f` + * :c:data:`pt2_w` + * :c:data:`n_det_generators` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_u` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`add_to_selection_buffer` + * :c:func:`check_mem` + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`pull_pt2_results` + * :c:func:`sleep` + * :c:func:`sort_selection_buffer` + * :c:func:`wall_time` + + +.. c:var:: pt2_cw + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_w (N_det_generators) + double precision, allocatable :: pt2_cw (0:N_det_generators) + double precision :: pt2_w_t + double precision :: pt2_u_0 + integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_stoch_istate` + * :c:data:`qp_max_mem` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_e0_denominator + + + File : :file:`cipsi/energy.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_e0_denominator (N_states) + + + E0 in the denominator of the PT2 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`barycentric_electronic_energy` + * :c:data:`h0_type` + * :c:data:`initialize_pt2_e0_denominator` + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`nuclear_repulsion` + * :c:data:`psi_energy` + + + +.. c:var:: pt2_f + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer, allocatable :: pt2_f (N_det_generators) + integer :: pt2_n_tasks_max + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`elec_num` + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`n_states` + * :c:data:`psi_det_sorted_gen` + + + +.. c:var:: pt2_j + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer, allocatable :: pt2_j (N_det_generators) + integer, allocatable :: pt2_r (N_det_generators) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`pt2_n_tasks` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_u` + * :c:data:`pt2_w` + * :c:data:`qp_max_mem` + + + +.. c:var:: pt2_mindetinfirstteeth + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer :: pt2_n_teeth + integer :: pt2_mindetinfirstteeth + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_stoch_istate` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + * :c:data:`pt2_w` + + +.. c:var:: pt2_n_0 + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_w (N_det_generators) + double precision, allocatable :: pt2_cw (0:N_det_generators) + double precision :: pt2_w_t + double precision :: pt2_u_0 + integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_stoch_istate` + * :c:data:`qp_max_mem` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_n_tasks + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer :: pt2_n_tasks + + + Number of parallel tasks for the Monte Carlo + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_n_tasks_max + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer, allocatable :: pt2_f (N_det_generators) + integer :: pt2_n_tasks_max + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`elec_num` + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`n_states` + * :c:data:`psi_det_sorted_gen` + + + +.. c:var:: pt2_n_teeth + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer :: pt2_n_teeth + integer :: pt2_mindetinfirstteeth + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_stoch_istate` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + * :c:data:`pt2_w` + + +.. c:var:: pt2_r + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer, allocatable :: pt2_j (N_det_generators) + integer, allocatable :: pt2_r (N_det_generators) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`pt2_n_tasks` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_u` + * :c:data:`pt2_w` + * :c:data:`qp_max_mem` + + + +.. c:var:: pt2_stoch_istate + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer :: pt2_stoch_istate + + + State for stochatsic PT2 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_w` + + +.. c:var:: pt2_u + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_u (N_det_generators) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_u_0 + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_w (N_det_generators) + double precision, allocatable :: pt2_cw (0:N_det_generators) + double precision :: pt2_w_t + double precision :: pt2_u_0 + integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_stoch_istate` + * :c:data:`qp_max_mem` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_w + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_w (N_det_generators) + double precision, allocatable :: pt2_cw (0:N_det_generators) + double precision :: pt2_w_t + double precision :: pt2_u_0 + integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_stoch_istate` + * :c:data:`qp_max_mem` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: pt2_w_t + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + double precision, allocatable :: pt2_w (N_det_generators) + double precision, allocatable :: pt2_cw (0:N_det_generators) + double precision :: pt2_w_t + double precision :: pt2_u_0 + integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_stoch_istate` + * :c:data:`qp_max_mem` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_j` + + +.. c:var:: selection_weight + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + double precision, allocatable :: selection_weight (N_states) + + + Weights used in the selection criterion + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`c0_weight` + * :c:data:`n_states` + + + + +Subroutines / functions +----------------------- + +.. c:function:: add_to_selection_buffer: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine add_to_selection_buffer(b, det, val) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fill_buffer_double` + * :c:func:`pt2_collector` + * :c:func:`selection_collector` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`sort_selection_buffer` + + +.. c:function:: bitstring_to_list_in_selection: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) + + + Gives the inidices(+1) of the bits set to 1 in the bit string + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + * :c:func:`spot_isinwf` + + +.. c:function:: create_selection_buffer: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine create_selection_buffer(N, siz_, res) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_collector` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + * :c:func:`selection_collector` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + + +.. c:function:: delete_selection_buffer: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine delete_selection_buffer(b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_collector` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + * :c:func:`selection_collector` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + +.. c:function:: fill_buffer_double: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_occ_pattern_hii` + * :c:data:`det_to_occ_pattern` + * :c:data:`selection_weight` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`psi_det_hii` + * :c:data:`h0_type` + * :c:data:`psi_det_generators` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_singles_and_doubles` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`add_to_selection_buffer` + * :c:func:`apply_holes` + * :c:func:`apply_particles` + + +.. c:function:: get_d0: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`apply_particles` + * :c:func:`get_mo_two_e_integrals` + * :c:func:`i_h_j` + + +.. c:function:: get_d1: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`apply_particles` + * :c:func:`get_mo_two_e_integrals` + * :c:func:`i_h_j` + + +.. c:function:: get_d2: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + +.. c:function:: get_mask_phase: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine get_mask_phase(det1, pm, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + +.. c:function:: get_phase_bi: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint) + + + + +.. c:function:: make_selection_buffer_s2: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine make_selection_buffer_s2(b) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`dsort` + * :c:func:`i8sort` + * :c:func:`occ_pattern_to_dets` + * :c:func:`occ_pattern_to_dets_size` + + +.. c:function:: merge_selection_buffers: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine merge_selection_buffers(b1, b2) + + + Merges the selection buffers b1 and b2 into b2 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + + +.. c:function:: past_d1: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine past_d1(bannedOrb, p) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + +.. c:function:: past_d2: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine past_d2(banned, p, sp) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`splash_pq` + + +.. c:function:: provide_everything: + + + File : :file:`cipsi/slave_cipsi.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + * :c:data:`pt2_stoch_istate` + * :c:data:`psi_selectors` + * :c:data:`psi_det` + * :c:data:`zmq_state` + * :c:data:`psi_coef` + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`zmq_context` + * :c:data:`n_det_selectors` + * :c:data:`state_average_weight` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`pt2_e0_denominator` + * :c:data:`ci_energy` + * :c:data:`n_states_diag` + * :c:data:`threshold_generators` + * :c:data:`psi_det_sorted_bit` + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + * :c:data:`n_int` + * :c:data:`psi_det_generators` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_cipsi` + + +.. c:function:: pt2_find_sample: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer function pt2_find_sample(v, w) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + + +.. c:function:: pt2_find_sample_lr: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + integer function pt2_find_sample_lr(v, w, l_in, r_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + + +.. c:function:: pt2_slave_inproc: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + subroutine pt2_slave_inproc(i) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_e0_denominator` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run_pt2_slave` + + +.. c:function:: pull_pt2_results: + + + File : :file:`cipsi/run_pt2_slave.irp.f` + + .. code:: fortran + + subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_collector` + + +.. c:function:: pull_selection_results: + + + File : :file:`cipsi/run_selection_slave.irp.f` + + .. code:: fortran + + subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`selection_collector` + + +.. c:function:: push_pt2_results: + + + File : :file:`cipsi/run_pt2_slave.irp.f` + + .. code:: fortran + + subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_pt2_slave` + + +.. c:function:: push_selection_results: + + + File : :file:`cipsi/run_selection_slave.irp.f` + + .. code:: fortran + + subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_selection_slave` + + +.. c:function:: remove_duplicates_in_selection_buffer: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine remove_duplicates_in_selection_buffer(b) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`i8sort` + + +.. c:function:: run_cipsi: + + + File : :file:`cipsi/cipsi.irp.f` + + Selected Full Configuration Interaction with deterministic selection and + stochastic PT2. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_energy_ratio_max` + * :c:data:`n_iter` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`psi_occ_pattern` + * :c:data:`n_det_max` + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`s2_eig` + * :c:data:`do_pt2` + * :c:data:`psi_energy` + * :c:data:`pt2_relative_error` + * :c:data:`ref_bitmask_energy` + * :c:data:`psi_det` + * :c:data:`n_states_diag` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted` + * :c:data:`pt2_max` + * :c:data:`threshold_generators` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fci` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`diagonalize_ci` + * :c:func:`ezfio_get_hartree_fock_energy` + * :c:func:`ezfio_has_hartree_fock_energy` + * :c:func:`make_s2_eigenfunction` + * :c:func:`print_extrapolated_energy` + * :c:func:`print_summary` + * :c:func:`save_energy` + * :c:func:`save_iterations` + * :c:func:`save_wavefunction` + * :c:func:`write_double` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_occ_pattern` + * :c:data:`pt2_stoch_istate` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` + + +.. c:function:: run_pt2_slave: + + + File : :file:`cipsi/run_pt2_slave.irp.f` + + .. code:: fortran + + subroutine run_pt2_slave(thread,iproc,energy) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`n_states` + * :c:data:`pt2_f` + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_slave_inproc` + * :c:func:`run_slave_main` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_zmq_push_socket` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`merge_selection_buffers` + * :c:func:`push_pt2_results` + * :c:func:`select_connected` + * :c:func:`sleep` + * :c:func:`sort_selection_buffer` + * :c:func:`wall_time` + + +.. c:function:: run_selection_slave: + + + File : :file:`cipsi/run_selection_slave.irp.f` + + .. code:: fortran + + subroutine run_selection_slave(thread,iproc,energy) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_states` + * :c:data:`pt2_f` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`n_int` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_selectors_coef_transp` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_main` + * :c:func:`selection_slave_inproc` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_zmq_push_socket` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`merge_selection_buffers` + * :c:func:`push_selection_results` + * :c:func:`select_connected` + * :c:func:`sleep` + * :c:func:`sort_selection_buffer` + + +.. c:function:: run_slave_cipsi: + + + File : :file:`cipsi/slave_cipsi.irp.f` + + Helper program for distributed parallelism + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + * :c:data:`distributed_davidson` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fci` + * :c:func:`pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_nested` + * :c:func:`provide_everything` + * :c:func:`run_slave_main` + * :c:func:`switch_qp_run_to_master` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`distributed_davidson` + * :c:data:`psi_energy` + * :c:data:`psi_energy` + * :c:data:`pt2_stoch_istate` + * :c:data:`read_wf` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` + + +.. c:function:: run_slave_main: + + + File : :file:`cipsi/slave_cipsi.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`mpi_rank` + * :c:data:`zmq_state` + * :c:data:`state_average_weight` + * :c:data:`mpi_master` + * :c:data:`pt2_stoch_istate` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`threshold_generators` + * :c:data:`pt2_e0_denominator` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_energy` + * :c:data:`psi_det` + * :c:data:`n_states_diag` + * :c:data:`zmq_context` + * :c:data:`psi_energy` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_slave_tcp` + * :c:func:`mpi_print` + * :c:func:`omp_set_nested` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + * :c:func:`sleep` + * :c:func:`wait_for_states` + * :c:func:`wall_time` + * :c:func:`write_double` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_energy` + * :c:data:`psi_energy` + * :c:data:`pt2_stoch_istate` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` + + +.. c:function:: run_stochastic_cipsi: + + + File : :file:`cipsi/stochastic_cipsi.irp.f` + + Selected Full Configuration Interaction with Stochastic selection and PT2. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_energy_ratio_max` + * :c:data:`n_iter` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`psi_occ_pattern` + * :c:data:`n_det_max` + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`s2_eig` + * :c:data:`psi_energy` + * :c:data:`pt2_relative_error` + * :c:data:`ref_bitmask_energy` + * :c:data:`psi_det` + * :c:data:`n_states_diag` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted` + * :c:data:`pt2_max` + * :c:data:`threshold_generators` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fci` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`diagonalize_ci` + * :c:func:`ezfio_get_hartree_fock_energy` + * :c:func:`ezfio_has_hartree_fock_energy` + * :c:func:`make_s2_eigenfunction` + * :c:func:`print_extrapolated_energy` + * :c:func:`print_summary` + * :c:func:`save_energy` + * :c:func:`save_iterations` + * :c:func:`save_wavefunction` + * :c:func:`write_double` + * :c:func:`zmq_pt2` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_occ_pattern` + * :c:data:`pt2_stoch_istate` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` + + +.. c:function:: select_connected: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`generators_bitmask` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`n_generators_bitmask` + * :c:data:`psi_det_generators` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`build_fock_tmp` + * :c:func:`select_singles_and_doubles` + + +.. c:function:: select_singles_and_doubles: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset) + + + WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`mo_num` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_det_selectors` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_selectors_coef_transp` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_connected` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`apply_hole` + * :c:func:`bitstring_to_list_ab` + * :c:func:`check_mem` + * :c:func:`fill_buffer_double` + * :c:func:`get_excitation_degree_spin` + * :c:func:`isort` + * :c:func:`splash_pq` + * :c:func:`spot_isinwf` + + +.. c:function:: selection_collector: + + + File : :file:`cipsi/zmq_selection.irp.f` + + .. code:: fortran + + subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`n_states` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`add_to_selection_buffer` + * :c:func:`check_mem` + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`pull_selection_results` + * :c:func:`sort_selection_buffer` + + +.. c:function:: selection_slave_inproc: + + + File : :file:`cipsi/zmq_selection.irp.f` + + .. code:: fortran + + subroutine selection_slave_inproc(i) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_e0_denominator` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run_selection_slave` + + +.. c:function:: sort_selection_buffer: + + + File : :file:`cipsi/selection_buffer.irp.f` + + .. code:: fortran + + subroutine sort_selection_buffer(b) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_to_selection_buffer` + * :c:func:`pt2_collector` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + * :c:func:`selection_collector` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`dsort` + + +.. c:function:: splash_pq: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_selectors_coef_transp` + * :c:data:`n_states` + * :c:data:`psi_det_sorted` + * :c:data:`n_int` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_singles_and_doubles` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_in_selection` + * :c:func:`get_d0` + * :c:func:`get_d1` + * :c:func:`get_d2` + * :c:func:`get_mask_phase` + * :c:func:`past_d1` + * :c:func:`past_d2` + + +.. c:function:: spot_isinwf: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_singles_and_doubles` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_in_selection` + + +.. c:function:: testteethbuilding: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + logical function testTeethBuilding(minF, N) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_stoch_istate` + * :c:data:`n_det_generators` + * :c:data:`psi_det_sorted_gen` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + + +.. c:function:: zmq_pt2: + + + File : :file:`cipsi/pt2_stoch_routines.irp.f` + + .. code:: fortran + + subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_sorted` + * :c:data:`pt2_stoch_istate` + * :c:data:`psi_selectors` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_alpha_unique` + * :c:data:`pt2_n_teeth` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`n_det` + * :c:data:`s2_eig` + * :c:data:`n_det_selectors` + * :c:data:`pt2_j` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`state_average_weight` + * :c:data:`mo_num` + * :c:data:`nthreads_pt2` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`mo_one_e_integrals` + * :c:data:`pt2_e0_denominator` + * :c:data:`nproc` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`threshold_generators` + * :c:data:`psi_det_beta_unique` + * :c:data:`qp_max_mem` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_states` + * :c:data:`pt2_f` + * :c:data:`n_det_generators` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`n_int` + * :c:data:`pt2_j` + * :c:data:`psi_det_sorted` + * :c:data:`pt2_w` + * :c:data:`pt2_u` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_parallel_job` + * :c:func:`fill_h_apply_buffer_no_selection` + * :c:func:`make_selection_buffer_s2` + * :c:func:`new_parallel_job` + * :c:func:`omp_set_nested` + * :c:func:`pt2_collector` + * :c:func:`pt2_slave_inproc` + * :c:func:`remove_duplicates_in_selection_buffer` + * :c:func:`resident_memory` + * :c:func:`write_double` + * :c:func:`write_int` + * :c:func:`zmq_selection` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`pt2_stoch_istate` + * :c:data:`state_average_weight` + + +.. c:function:: zmq_selection: + + + File : :file:`cipsi/zmq_selection.irp.f` + + .. code:: fortran + + subroutine ZMQ_selection(N_in, pt2, variance, norm) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_sorted` + * :c:data:`psi_selectors` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`n_det_selectors` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`state_average_weight` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`pt2_e0_denominator` + * :c:data:`do_pt2` + * :c:data:`nproc` + * :c:data:`s2_eig` + * :c:data:`threshold_generators` + * :c:data:`psi_det_beta_unique` + * :c:data:`qp_max_mem` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_states` + * :c:data:`pt2_f` + * :c:data:`n_det_generators` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`zmq_pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`create_selection_buffer` + * :c:func:`delete_selection_buffer` + * :c:func:`end_parallel_job` + * :c:func:`fill_h_apply_buffer_no_selection` + * :c:func:`make_selection_buffer_s2` + * :c:func:`new_parallel_job` + * :c:func:`save_wavefunction` + * :c:func:`selection_collector` + * :c:func:`selection_slave_inproc` + * :c:func:`write_double` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + diff --git a/docs/source/modules/cis.rst b/docs/source/modules/cis.rst new file mode 100644 index 00000000..10700afb --- /dev/null +++ b/docs/source/modules/cis.rst @@ -0,0 +1,275 @@ +.. _module_cis: + +.. program:: cis + +.. default-role:: option + +=== +cis +=== + +This module contains a CIS program. + +The user point of view +---------------------- + +The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it. +This program can be very useful to : + +* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization. + +* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program. + + +The main keywords/options to be used are: + +* :option:`determinants n_states` : number of states to consider for the |CIS| calculation + +* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2` + +* :option:`determinants expected_s2` : desired value of :math:`S^2` + + + + +The programmer point of view +---------------------------- + +This module have been built by setting the following rules: + +* The only generator determinant is the Hartree-Fock (single-reference method) +* All generated singly excited determinants are included in the wave function (no perturbative + selection) + +These rules are set in the ``H_apply.irp.f`` file. + + + + + +EZFIO parameters +---------------- + +.. option:: energy + + Variational |CIS| energy + + + +Programs +-------- + + * :ref:`cis` + +Subroutines / functions +----------------------- + +.. c:function:: h_apply_cis: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cis() + + + Calls H_apply on the |HF| determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`n_states` + * :c:data:`generators_bitmask` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`s2_eig` + * :c:data:`n_det_generators` + * :c:data:`i_bitmask_gen` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`build_fock_tmp` + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`dsort` + * :c:func:`h_apply_cis_diexc` + * :c:func:`h_apply_cis_monoexc` + * :c:func:`make_s2_eigenfunction` + * :c:func:`wall_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_occ_pattern` + + +.. c:function:: h_apply_cis_diexc: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_det` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis_diexcp` + + +.. c:function:: h_apply_cis_diexcorg: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis_diexcp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`fill_h_apply_buffer_no_selection` + + +.. c:function:: h_apply_cis_diexcp: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_det` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis_diexc` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis_diexcorg` + + +.. c:function:: h_apply_cis_monoexc: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ) + + + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cis` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`fill_h_apply_buffer_no_selection` + diff --git a/docs/source/modules/cisd.rst b/docs/source/modules/cisd.rst new file mode 100644 index 00000000..7816de30 --- /dev/null +++ b/docs/source/modules/cisd.rst @@ -0,0 +1,273 @@ +.. _module_cisd: + +.. program:: cisd + +.. default-role:: option + +==== +cisd +==== + +This module contains a CI of single and double excitations. + +The user point of view +---------------------- + +The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it. +This program can be very useful to : + +* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization. + +* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program. + + +The main keywords/options to be used are: + +* :option:`determinants n_states` : number of states to consider for the |cisd| calculation + +* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2` + +* :option:`determinants expected_s2` : desired value of :math:`S^2` + +The programmer point of view +---------------------------- + +This module have been built by setting the following rules: + + +* The only generator determinant is the Hartree-Fock (single-reference method) +* All generated determinants are included in the wave function (no perturbative + selection) + +These rules are set in the ``H_apply.irp.f`` file. + + + + + +EZFIO parameters +---------------- + +.. option:: energy + + Variational |CISD| energy + + + +Programs +-------- + + * :ref:`cisd` + +Subroutines / functions +----------------------- + +.. c:function:: h_apply_cisd: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cisd() + + + Calls H_apply on the |HF| determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`n_states` + * :c:data:`generators_bitmask` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`s2_eig` + * :c:data:`n_det_generators` + * :c:data:`i_bitmask_gen` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`build_fock_tmp` + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`dsort` + * :c:func:`h_apply_cisd_diexc` + * :c:func:`h_apply_cisd_monoexc` + * :c:func:`make_s2_eigenfunction` + * :c:func:`wall_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_occ_pattern` + + +.. c:function:: h_apply_cisd_diexc: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_det` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd_diexcp` + + +.. c:function:: h_apply_cisd_diexcorg: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd_diexcp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`fill_h_apply_buffer_no_selection` + + +.. c:function:: h_apply_cisd_diexcp: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_det` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd_diexc` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd_diexcorg` + + +.. c:function:: h_apply_cisd_monoexc: + + + File : :file:`h_apply.irp.f_shell_8` + + .. code:: fortran + + subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ) + + + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_apply_cisd` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`fill_h_apply_buffer_no_selection` + diff --git a/docs/source/modules/davidson.rst b/docs/source/modules/davidson.rst new file mode 100644 index 00000000..cc0d7073 --- /dev/null +++ b/docs/source/modules/davidson.rst @@ -0,0 +1,1772 @@ +.. _module_davidson: + +.. program:: davidson + +.. default-role:: option + +======== +davidson +======== + +Abstract module for Davidson's diagonalization. +It contains everything required for the Davidson algorithm, dressed or not. If +a dressing is used, the dressing column should be defined and the +:ref:`davidson_dressed` module should be used. If no dressing is required, +the :ref:`davidson` module should be used, and it has a default zero dressing vector. + +The important providers for that module are: + +# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. +# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`. + + + +EZFIO parameters +---------------- + +.. option:: threshold_davidson + + Thresholds of Davidson's algorithm + + Default: 1.e-10 + +.. option:: n_states_diag + + Number of states to consider during the Davdison diagonalization + + Default: 4 + +.. option:: davidson_sze_max + + Number of micro-iterations before re-contracting + + Default: 8 + +.. option:: state_following + + If |true|, the states are re-ordered to match the input states + + Default: False + +.. option:: disk_based_davidson + + If |true|, disk space is used to store the vectors + + Default: False + +.. option:: distributed_davidson + + If |true|, use the distributed algorithm + + Default: True + +.. option:: only_expected_s2 + + If |true|, use filter out all vectors with bad |S^2| values + + Default: True + + +Providers +--------- + +.. c:var:: ci_eigenvectors + + + File : :file:`davidson/diagonalize_ci.irp.f` + + .. code:: fortran + + double precision, allocatable :: ci_electronic_energy (N_states_diag) + double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) + double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag) + + + Eigenvectors/values of the |CI| matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`diag_algorithm` + * :c:data:`dressing_column_h` + * :c:data:`expected_s2` + * :c:data:`h_matrix_all_dets` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`nthreads_davidson` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`s2_eig` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s_z` + * :c:data:`threshold_davidson` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_energy` + + +.. c:var:: ci_eigenvectors_s2 + + + File : :file:`davidson/diagonalize_ci.irp.f` + + .. code:: fortran + + double precision, allocatable :: ci_electronic_energy (N_states_diag) + double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) + double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag) + + + Eigenvectors/values of the |CI| matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`diag_algorithm` + * :c:data:`dressing_column_h` + * :c:data:`expected_s2` + * :c:data:`h_matrix_all_dets` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`nthreads_davidson` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`s2_eig` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s_z` + * :c:data:`threshold_davidson` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_energy` + + +.. c:var:: ci_electronic_energy + + + File : :file:`davidson/diagonalize_ci.irp.f` + + .. code:: fortran + + double precision, allocatable :: ci_electronic_energy (N_states_diag) + double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) + double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag) + + + Eigenvectors/values of the |CI| matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`diag_algorithm` + * :c:data:`dressing_column_h` + * :c:data:`expected_s2` + * :c:data:`h_matrix_all_dets` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`nthreads_davidson` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`s2_eig` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s_z` + * :c:data:`threshold_davidson` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_energy` + + +.. c:var:: ci_energy + + + File : :file:`davidson/diagonalize_ci.irp.f` + + .. code:: fortran + + double precision, allocatable :: ci_energy (N_states_diag) + + + :c:data:`n_states` lowest eigenvalues of the |CI| matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`nuclear_repulsion` + * :c:data:`output_wall_time_0` + + + +.. c:var:: davidson_criterion + + + File : :file:`davidson/parameters.irp.f` + + .. code:: fortran + + character(64) :: davidson_criterion + + + Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] + + + +.. c:var:: dressed_column_idx + + + File : :file:`davidson/diagonalization_hs2_dressed.irp.f` + + .. code:: fortran + + integer, allocatable :: dressed_column_idx (N_states) + + + Index of the dressed columns + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_coef` + + + +.. c:var:: n_states_diag + + + File : :file:`davidson/input.irp.f` + + .. code:: fortran + + integer :: n_states_diag + + + Number of states to consider during the Davdison diagonalization + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`output_wall_time_0` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`psi_energy` + + +.. c:var:: nthreads_davidson + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + integer :: nthreads_davidson + + + Number of threads for Davidson + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`nproc` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: psi_energy + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_energy (N_states) + double precision, allocatable :: psi_s2 (N_states) + + + psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` + + psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`distributed_davidson` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_energy_two_e` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`pt2_e0_denominator` + + +.. c:var:: psi_energy_two_e + + + File : :file:`davidson/u0_wee_u0.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_energy_two_e (N_states) + + + Energy of the current wave function + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_energy` + + + +.. c:var:: psi_energy_with_nucl_rep + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_energy_with_nucl_rep (N_states) + + + Energy of the wave function with the nuclear repulsion energy. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`nuclear_repulsion` + * :c:data:`psi_energy` + + + +.. c:var:: psi_s2 + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_energy (N_states) + double precision, allocatable :: psi_s2 (N_states) + + + psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` + + psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`distributed_davidson` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_energy_two_e` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`pt2_e0_denominator` + + + +Subroutines / functions +----------------------- + +.. c:function:: davidson_collector: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st) + + + Routine collecting the results of the workers in Davidson's algorithm. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_zmq` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_pull_results` + + +.. c:function:: davidson_converged: + + + File : :file:`davidson/parameters.irp.f` + + .. code:: fortran + + subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged) + + + True if the Davidson algorithm is converged + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`threshold_davidson` + * :c:data:`davidson_criterion` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hjj_sjj` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cpu_time` + * :c:func:`wall_time` + + +.. c:function:: davidson_diag_hjj_sjj: + + + File : :file:`davidson/diagonalization_hs2_dressed.irp.f` + + .. code:: fortran + + subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged) + + + Davidson diagonalization with specific diagonal elements of the H matrix + + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + + S2_out : Output : s^2 + + dets_in : bitmasks corresponding to determinants + + u_in : guess coefficients on the various states. Overwritten + on exit + + dim_in : leftmost dimension of u_in + + sze : Number of determinants + + N_st : Number of eigenstates + + N_st_diag : Number of states in which H is diagonalized. Assumed > sze + + Initial guess vectors are not necessarily orthonormal + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`davidson_sze_max` + * :c:data:`dressed_column_idx` + * :c:data:`expected_s2` + * :c:data:`distributed_davidson` + * :c:data:`s_z` + * :c:data:`psi_det_beta_unique` + * :c:data:`qp_max_mem` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`nuclear_repulsion` + * :c:data:`n_det` + * :c:data:`nthreads_davidson` + * :c:data:`dressing_column_h` + * :c:data:`only_expected_s2` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`nproc` + * :c:data:`state_following` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_coef` + * :c:data:`s2_eig` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hs2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`cpu_time` + * :c:func:`davidson_converged` + * :c:func:`dgemm` + * :c:func:`dswap` + * :c:func:`h_s2_u_0_nstates_openmp` + * :c:func:`h_s2_u_0_nstates_zmq` + * :c:func:`lapack_diag` + * :c:func:`normalize` + * :c:func:`ortho_qr` + * :c:func:`random_number` + * :c:func:`resident_memory` + * :c:func:`wall_time` + * :c:func:`write_double` + * :c:func:`write_int` + * :c:func:`write_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`nthreads_davidson` + + +.. c:function:: davidson_diag_hs2: + + + File : :file:`davidson/diagonalization_hs2_dressed.irp.f` + + .. code:: fortran + + subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged) + + + Davidson diagonalization. + + dets_in : bitmasks corresponding to determinants + + u_in : guess coefficients on the various states. Overwritten + on exit + + dim_in : leftmost dimension of u_in + + sze : Number of determinants + + N_st : Number of eigenstates + + Initial guess vectors are not necessarily orthonormal + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`dressing_column_h` + * :c:data:`mo_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hjj_sjj` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`nthreads_davidson` + + +.. c:function:: davidson_pull_results: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id) + + + Pull the results of $H|U \rangle$ on the master. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_collector` + + +.. c:function:: davidson_push_results: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id) + + + Push the results of $H|U \rangle$ from a worker to the master. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_slave_work` + + +.. c:function:: davidson_run_slave: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_run_slave(thread,iproc) + + + Slave routine for Davidson's diagonalization. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_slave_inproc` + * :c:func:`davidson_slave_tcp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_slave_work` + * :c:func:`end_zmq_push_socket` + * :c:func:`end_zmq_to_qp_run_socket` + + +.. c:function:: davidson_slave_inproc: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_slave_inproc(i) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_zmq` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_run_slave` + + +.. c:function:: davidson_slave_tcp: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_slave_tcp(i) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_main` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_run_slave` + + +.. c:function:: davidson_slave_work: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`mpi_initialized` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`nproc` + * :c:data:`ref_bitmask_energy` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_run_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_push_results` + * :c:func:`h_s2_u_0_nstates_openmp_work` + * :c:func:`sleep` + + +.. c:function:: diagonalize_ci: + + + File : :file:`davidson/diagonalize_ci.irp.f` + + Replace the coefficients of the |CI| states by the coefficients of the + eigenstates of the |CI| matrix. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`ci_electronic_energy` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`ci_electronic_energy` + * :c:data:`psi_energy` + * :c:data:`ci_energy` + * :c:data:`ci_electronic_energy` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`remove_small_contributions` + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`psi_coef` + * :c:data:`psi_energy` + + +.. c:function:: h_s2_u_0_nstates_openmp: + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze) + + + Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$. + + Assumes that the determinants are in psi_det + + istart, iend, ishift, istep are used in ZMQ parallelization. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hjj_sjj` + * :c:func:`u_0_h_u_0` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dset_order` + * :c:func:`dtranspose` + * :c:func:`h_s2_u_0_nstates_openmp_work` + + +.. c:function:: h_s2_u_0_nstates_openmp_work: + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + * :c:data:`n_det` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_slave_work` + * :c:func:`h_s2_u_0_nstates_openmp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + + +.. c:function:: h_s2_u_0_nstates_openmp_work_1: + + + File : :file:`davidson/u0_h_u0.irp.f_template_631` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`singles_beta_csc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`singles_beta_csc_idx` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_1` + * :c:func:`get_all_spin_singles_and_doubles_1` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_h_j_mono_spin` + + +.. c:function:: h_s2_u_0_nstates_openmp_work_2: + + + File : :file:`davidson/u0_h_u0.irp.f_template_631` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`singles_beta_csc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`singles_beta_csc_idx` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_2` + * :c:func:`get_all_spin_singles_and_doubles_2` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_h_j_mono_spin` + + +.. c:function:: h_s2_u_0_nstates_openmp_work_3: + + + File : :file:`davidson/u0_h_u0.irp.f_template_631` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`singles_beta_csc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`singles_beta_csc_idx` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_3` + * :c:func:`get_all_spin_singles_and_doubles_3` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_h_j_mono_spin` + + +.. c:function:: h_s2_u_0_nstates_openmp_work_4: + + + File : :file:`davidson/u0_h_u0.irp.f_template_631` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`singles_beta_csc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`singles_beta_csc_idx` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_4` + * :c:func:`get_all_spin_singles_and_doubles_4` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_h_j_mono_spin` + + +.. c:function:: h_s2_u_0_nstates_openmp_work_n_int: + + + File : :file:`davidson/u0_h_u0.irp.f_template_631` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`singles_beta_csc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`singles_beta_csc_idx` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles_n_int` + * :c:func:`get_all_spin_singles_n_int` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_h_j_mono_spin` + + +.. c:function:: h_s2_u_0_nstates_zmq: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) + + + Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + + n : number of determinants + + H_jj : array of $\langle j|H|j \rangle$ + + S2_jj : array of $\langle j|S^2|j \rangle$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`mpi_initialized` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`nproc` + * :c:data:`ref_bitmask_energy` + * :c:data:`n_states_diag` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hjj_sjj` + * :c:func:`u_0_h_u_0` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_collector` + * :c:func:`davidson_slave_inproc` + * :c:func:`dset_order` + * :c:func:`dtranspose` + * :c:func:`end_parallel_job` + * :c:func:`new_parallel_job` + * :c:func:`omp_set_nested` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp: + + + File : :file:`davidson/u0_wee_u0.irp.f` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze) + + + Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + + Assumes that the determinants are in psi_det + + istart, iend, ishift, istep are used in ZMQ parallelization. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`u_0_h_u_0_two_e` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dset_order` + * :c:func:`dtranspose` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work: + + + File : :file:`davidson/u0_wee_u0.irp.f` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + * :c:data:`n_det` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1: + + + File : :file:`davidson/u0_wee_u0.irp.f_template_457` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_1` + * :c:func:`get_all_spin_singles_and_doubles_1` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_wee_j_mono` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2: + + + File : :file:`davidson/u0_wee_u0.irp.f_template_457` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_2` + * :c:func:`get_all_spin_singles_and_doubles_2` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_wee_j_mono` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3: + + + File : :file:`davidson/u0_wee_u0.irp.f_template_457` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_3` + * :c:func:`get_all_spin_singles_and_doubles_3` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_wee_j_mono` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4: + + + File : :file:`davidson/u0_wee_u0.irp.f_template_457` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_4` + * :c:func:`get_all_spin_singles_and_doubles_4` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_wee_j_mono` + + +.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int: + + + File : :file:`davidson/u0_wee_u0.irp.f_template_457` + + .. code:: fortran + + subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + + + Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ + + Default should be 1,N_det,0,1 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`nthreads_davidson` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_bilinear_matrix_columns_loc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles_n_int` + * :c:func:`get_all_spin_singles_n_int` + * :c:func:`get_s2` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_double_spin` + * :c:func:`i_wee_j_mono` + + +.. c:function:: u_0_h_u_0: + + + File : :file:`davidson/u0_h_u0.irp.f` + + .. code:: fortran + + subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) + + + Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + + and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + + n : number of determinants + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`n_states` + * :c:data:`distributed_davidson` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_energy` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp` + * :c:func:`h_s2_u_0_nstates_zmq` + + +.. c:function:: u_0_h_u_0_two_e: + + + File : :file:`davidson/u0_wee_u0.irp.f` + + .. code:: fortran + + subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze) + + + Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$. + + n : number of determinants + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_energy_two_e` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp` + + +.. c:function:: zmq_get_n_states_diag: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id) + + + Get N_states_diag from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + + +.. c:function:: zmq_put_n_states_diag: + + + File : :file:`davidson/davidson_parallel.irp.f` + + .. code:: fortran + + integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id) + + + Put N_states_diag on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states_diag` + * :c:data:`zmq_state` + diff --git a/docs/source/modules/davidson_dressed.rst b/docs/source/modules/davidson_dressed.rst new file mode 100644 index 00000000..38d8fc1e --- /dev/null +++ b/docs/source/modules/davidson_dressed.rst @@ -0,0 +1,13 @@ +.. _module_davidson_dressed: + +.. program:: davidson_dressed + +.. default-role:: option + +================ +davidson_dressed +================ + +Davidson with single-column dressing. + + diff --git a/docs/source/modules/davidson_undressed.rst b/docs/source/modules/davidson_undressed.rst new file mode 100644 index 00000000..326f48d9 --- /dev/null +++ b/docs/source/modules/davidson_undressed.rst @@ -0,0 +1,75 @@ +.. _module_davidson_undressed: + +.. program:: davidson_undressed + +.. default-role:: option + +================== +davidson_undressed +================== + +Module for main files Davidson's algorithm with no dressing. + + + + +Providers +--------- + +.. c:var:: dressing_column_h + + + File : :file:`davidson_undressed/null_dressing_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: dressing_column_h (N_det,N_states) + double precision, allocatable :: dressing_column_s (N_det,N_states) + + + Null dressing vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: dressing_column_s + + + File : :file:`davidson_undressed/null_dressing_vector.irp.f` + + .. code:: fortran + + double precision, allocatable :: dressing_column_h (N_det,N_states) + double precision, allocatable :: dressing_column_s (N_det,N_states) + + + Null dressing vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + diff --git a/docs/source/modules/density_for_dft.rst b/docs/source/modules/density_for_dft.rst new file mode 100644 index 00000000..28708f69 --- /dev/null +++ b/docs/source/modules/density_for_dft.rst @@ -0,0 +1,306 @@ +.. _module_density_for_dft: + +.. program:: density_for_dft + +.. default-role:: option + +=============== +density_for_dft +=============== + + +This module defines the *provider* of the density used for the DFT related calculations. +This definition is done through the keyword :option:`density_for_dft density_for_dft`. +The density can be: + +* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``) +* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft` + + + + +EZFIO parameters +---------------- + +.. option:: density_for_dft + + Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT. + + Default: WFT + +.. option:: damping_for_rs_dft + + damping factor for the density used in RSFT. + + Default: 0.5 + + +Providers +--------- + +.. c:var:: one_body_dm_mo_alpha_one_det + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states) + double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states) + + + One body density matrix on the |MO| basis for a single determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + +.. c:var:: one_body_dm_mo_beta_one_det + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states) + double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states) + + + One body density matrix on the |MO| basis for a single determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + +.. c:var:: one_e_dm_alpha_ao_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states) + double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states) + + + one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: one_e_dm_average_mo_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_for_dft` + * :c:data:`state_average_weight` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`short_range_hartree_operator` + + +.. c:var:: one_e_dm_beta_ao_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states) + double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states) + + + one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + +.. c:var:: one_e_dm_mo_alpha_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states) + + + density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`damping_for_rs_dft` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`density_for_dft` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_body_dm_mo_alpha_one_det` + * :c:data:`one_e_dm_mo_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`one_e_dm_mo_for_dft` + * :c:data:`psi_dft_energy_kinetic` + * :c:data:`trace_v_xc` + + +.. c:var:: one_e_dm_mo_beta_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states) + + + density matrix for beta electrons in the MO basis used for all DFT calculations based on the density + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`damping_for_rs_dft` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`density_for_dft` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_body_dm_mo_alpha_one_det` + * :c:data:`one_e_dm_mo_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`one_e_dm_mo_for_dft` + * :c:data:`psi_dft_energy_kinetic` + * :c:data:`trace_v_xc` + + +.. c:var:: one_e_dm_mo_for_dft + + + File : :file:`density_for_dft/density_for_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_average_mo_for_dft` + * :c:data:`short_range_hartree_operator` + diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst new file mode 100644 index 00000000..f6c32ab1 --- /dev/null +++ b/docs/source/modules/determinants.rst @@ -0,0 +1,7950 @@ +.. _module_determinants: + +.. program:: determinants + +.. default-role:: option + +============ +determinants +============ + +Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis. + +The main providers for this module are: + +* :option:`determinants n_states`: number of states to be computed +* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. +* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. + +The main routines for this module are: + +* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. +* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants. +* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. +* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. + + +For an example of how to use these routines and providers, take a look at :file:`example.irp.f`. + + + +EZFIO parameters +---------------- + +.. option:: n_det_max + + Maximum number of determinants in the wave function + + Default: 1000000 + +.. option:: n_det_print_wf + + Maximum number of determinants to be printed with the program print_wf + + Default: 10000 + +.. option:: n_det_max_full + + Maximum number of determinants where |H| is fully diagonalized + + Default: 1000 + +.. option:: n_states + + Number of states to consider + + Default: 1 + +.. option:: read_wf + + If |true|, read the wave function from the |EZFIO| file + + Default: False + +.. option:: s2_eig + + Force the wave function to be an eigenfunction of |S^2| + + Default: True + +.. option:: used_weight + + Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi)) + + Default: 1 + +.. option:: threshold_generators + + Thresholds on generators (fraction of the square of the norm) + + Default: 0.99 + +.. option:: n_int + + Number of integers required to represent bitstrings (set in module :ref:`bitmask`) + + +.. option:: bit_kind + + (set in module :ref:`bitmask`) + + +.. option:: mo_label + + Label of the |MOs| on which the determinants are expressed + + +.. option:: n_det + + Number of determinants in the current wave function + + +.. option:: psi_coef + + Coefficients of the wave function + + +.. option:: psi_det + + Determinants of the variational space + + +.. option:: expected_s2 + + Expected value of |S^2| + + +.. option:: target_energy + + Energy that should be obtained when truncating the wave function (optional) + + Default: 0. + +.. option:: state_average_weight + + Weight of the states in state-average calculations. + + + +Providers +--------- + +.. c:var:: abs_psi_coef_max + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_max (N_states) + double precision, allocatable :: psi_coef_min (N_states) + double precision, allocatable :: abs_psi_coef_max (N_states) + double precision, allocatable :: abs_psi_coef_min (N_states) + + + Max and min values of the coefficients + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`psi_coef` + + + +.. c:var:: abs_psi_coef_min + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_max (N_states) + double precision, allocatable :: psi_coef_min (N_states) + double precision, allocatable :: abs_psi_coef_max (N_states) + double precision, allocatable :: abs_psi_coef_min (N_states) + + + Max and min values of the coefficients + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`psi_coef` + + + +.. c:var:: barycentric_electronic_energy + + + File : :file:`determinants/energy.irp.f` + + .. code:: fortran + + double precision, allocatable :: barycentric_electronic_energy (N_states) + + + :math:`E_n = \sum_i {c_i^{(n)}}^2 H_{ii}` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_e0_denominator` + + +.. c:var:: c0_weight + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: c0_weight (N_states) + + + Weight of the states in the selection : :math:`\frac{1}{c_0^2}` . + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`psi_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`selection_weight` + * :c:data:`state_average_weight` + + +.. c:var:: det_alpha_norm + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: det_alpha_norm (N_det_alpha_unique) + double precision, allocatable :: det_beta_norm (N_det_beta_unique) + + + Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function: + + :math:`||D_\alpha||_i = \sum_j C_{ij}^2` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`state_average_weight` + + + +.. c:var:: det_beta_norm + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: det_alpha_norm (N_det_alpha_unique) + double precision, allocatable :: det_beta_norm (N_det_beta_unique) + + + Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function: + + :math:`||D_\alpha||_i = \sum_j C_{ij}^2` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`state_average_weight` + + + +.. c:var:: det_to_occ_pattern + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + integer, allocatable :: det_to_occ_pattern (N_det) + + + Returns the index of the occupation pattern for each determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_occ_pattern` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_occ_pattern_hii` + * :c:data:`weight_occ_pattern` + + +.. c:var:: diag_algorithm + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + character*(64) :: diag_algorithm + + + Diagonalization algorithm (Davidson or Lapack) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_det_max_full` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: diagonal_h_matrix_on_psi_det + + + File : :file:`determinants/energy.irp.f` + + .. code:: fortran + + double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det) + + + Diagonal of the Hamiltonian ordered as psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`barycentric_electronic_energy` + + +.. c:var:: double_exc_bitmask + + + File : :file:`determinants/determinants_bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks) + + + double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 + + double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 + + double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 + + double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 + + for a given couple of hole/particle excitations i. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_double_exc_bitmasks` + * :c:data:`n_int` + + + +.. c:var:: expected_s2 + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + double precision :: expected_s2 + + + Expected value of |S^2| : S*(S+1) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: fock_operator_closed_shell_ref_bitmask + + + File : :file:`determinants/single_excitations.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_num,mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`full_ijkl_bitmask` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_int` + * :c:data:`ref_closed_shell_bitmask` + + + +.. c:var:: fock_wee_closed_shell + + + File : :file:`determinants/mono_excitations_bielec.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_wee_closed_shell (mo_num,mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`full_ijkl_bitmask` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_int` + * :c:data:`ref_closed_shell_bitmask` + + + +.. c:var:: h_apply_buffer_allocated + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + logical :: h_apply_buffer_allocated + integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1) + + + Buffer of determinants/coefficients/perturbative energy for H_apply. + Uninitialized. Filled by H_apply subroutines. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`nproc` + + + +.. c:var:: h_apply_buffer_lock + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + logical :: h_apply_buffer_allocated + integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1) + + + Buffer of determinants/coefficients/perturbative energy for H_apply. + Uninitialized. Filled by H_apply subroutines. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`nproc` + + + +.. c:var:: h_matrix_all_dets + + + File : :file:`determinants/utils.irp.f` + + .. code:: fortran + + double precision, allocatable :: h_matrix_all_dets (N_det,N_det) + + + |H| matrix on the basis of the Slater determinants defined by psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: h_matrix_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_int` + * :c:data:`psi_cas` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_cas_energy` + * :c:data:`psi_coef_cas_diagonalized` + + +.. c:var:: idx_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_cas (psi_det_size) + integer :: n_det_cas + + + |CAS| wave function, defined from the application of the |CAS| bitmask on the + determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`hf_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`psi_cas_energy` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef_cas_diagonalized` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: idx_non_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_non_cas (psi_det_size) + integer :: n_det_non_cas + + + Set of determinants which are not part of the |CAS|, defined from the application + of the |CAS| bitmask on the determinants. + idx_non_cas gives the indice of the determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: max_degree_exc + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer :: max_degree_exc + + + Maximum degree of excitation in the wave function with respect to the Hartree-Fock + determinant. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + + + +.. c:var:: mo_energy_expval + + + File : :file:`determinants/mo_energy_expval.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_energy_expval (N_states,mo_num,2,2) + + + Third index is spin. + Fourth index is 1:creation, 2:annihilation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + + + +.. c:var:: n_det + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer :: n_det + + + Number of determinants in the wave function + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mo_label` + * :c:data:`mpi_master` + * :c:data:`nproc` + * :c:data:`read_wf` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`barycentric_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`det_alpha_norm` + * :c:data:`det_to_occ_pattern` + * :c:data:`diag_algorithm` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`dressed_column_idx` + * :c:data:`dressing_column_h` + * :c:data:`extrapolated_energy` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`h_matrix_all_dets` + * :c:data:`max_degree_exc` + * :c:data:`mo_energy_expval` + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_hii` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_non_cas` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_occ_pattern_hii` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s2_values` + * :c:data:`weight_occ_pattern` + + +.. c:var:: n_det_alpha_unique + + + File : :file:`determinants/spindeterminants.irp.f_template_144` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size) + integer :: n_det_alpha_unique + + + Unique :math:`\alpha` determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`singles_alpha_csc` + * :c:data:`singles_alpha_csc_idx` + + +.. c:var:: n_det_beta_unique + + + File : :file:`determinants/spindeterminants.irp.f_template_144` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size) + integer :: n_det_beta_unique + + + Unique :math:`\beta` determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`singles_beta_csc` + * :c:data:`singles_beta_csc_idx` + + +.. c:var:: n_det_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_cas (psi_det_size) + integer :: n_det_cas + + + |CAS| wave function, defined from the application of the |CAS| bitmask on the + determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`hf_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`psi_cas_energy` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef_cas_diagonalized` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: n_det_non_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_non_cas (psi_det_size) + integer :: n_det_non_cas + + + Set of determinants which are not part of the |CAS|, defined from the application + of the |CAS| bitmask on the determinants. + idx_non_cas gives the indice of the determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: n_double_exc_bitmasks + + + File : :file:`determinants/determinants_bitmasks.irp.f` + + .. code:: fortran + + integer :: n_double_exc_bitmasks + + + Number of double excitation bitmasks + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`double_exc_bitmask` + + +.. c:var:: n_occ_pattern + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size) + integer :: n_occ_pattern + + + Array of the occ_patterns present in the wave function. + + psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations + + psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations + + The occ patterns are sorted by :c:func:`occ_pattern_search_key` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_to_occ_pattern` + * :c:data:`psi_occ_pattern_hii` + * :c:data:`weight_occ_pattern` + + +.. c:var:: n_single_exc_bitmasks + + + File : :file:`determinants/determinants_bitmasks.irp.f` + + .. code:: fortran + + integer :: n_single_exc_bitmasks + + + Number of single excitation bitmasks + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`single_exc_bitmask` + + +.. c:var:: one_e_dm_ao_alpha + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num) + double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num) + + + One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` . + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`one_e_dm_mo_alpha_average` + + + +.. c:var:: one_e_dm_ao_beta + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num) + double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num) + + + One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` . + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`one_e_dm_mo_alpha_average` + + + +.. c:var:: one_e_dm_dagger_mo_spin_index + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + + + +.. c:var:: one_e_dm_mo + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo (mo_num,mo_num) + + + One-body density matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`one_e_dm_mo_alpha_average` + + + +.. c:var:: one_e_dm_mo_alpha + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states) + double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states) + + + :math:`\alpha` and :math:`\beta` one-body density matrix for each state + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_dagger_mo_spin_index` + * :c:data:`one_e_dm_mo_alpha_average` + * :c:data:`one_e_dm_mo_diff` + * :c:data:`one_e_dm_mo_spin_index` + * :c:data:`psi_energy_h_core` + + +.. c:var:: one_e_dm_mo_alpha_average + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num) + double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num) + + + :math:`\alpha` and :math:`\beta` one-body density matrix for each state + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`state_average_weight` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_ao_alpha` + * :c:data:`one_e_dm_mo` + * :c:data:`one_e_spin_density_mo` + + +.. c:var:: one_e_dm_mo_beta + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states) + double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states) + + + :math:`\alpha` and :math:`\beta` one-body density matrix for each state + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_dagger_mo_spin_index` + * :c:data:`one_e_dm_mo_alpha_average` + * :c:data:`one_e_dm_mo_diff` + * :c:data:`one_e_dm_mo_spin_index` + * :c:data:`psi_energy_h_core` + + +.. c:var:: one_e_dm_mo_beta_average + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num) + double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num) + + + :math:`\alpha` and :math:`\beta` one-body density matrix for each state + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`state_average_weight` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_ao_alpha` + * :c:data:`one_e_dm_mo` + * :c:data:`one_e_spin_density_mo` + + +.. c:var:: one_e_dm_mo_diff + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states) + + + Difference of the one-body density matrix with respect to the ground state + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + + + +.. c:var:: one_e_dm_mo_spin_index + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + + + +.. c:var:: one_e_spin_density_ao + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num) + + + One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`one_e_spin_density_mo` + + + +.. c:var:: one_e_spin_density_mo + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num) + + + :math:`\rho(\alpha) - \rho(\beta)` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`one_e_dm_mo_alpha_average` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_spin_density_ao` + + +.. c:var:: psi_average_norm_contrib + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_average_norm_contrib (psi_det_size) + + + Contribution of determinants to the state-averaged density. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det_size` + * :c:data:`state_average_weight` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_sorted` + + +.. c:var:: psi_average_norm_contrib_sorted + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) + double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) + integer, allocatable :: psi_det_sorted_order (psi_det_size) + + + Wave function sorted by determinants contribution to the norm (state-averaged) + + psi_det_sorted_order(i) -> k : index in psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_selectors` + + +.. c:var:: psi_bilinear_matrix + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states) + + + Coefficient matrix if the wave function is expressed in a bilinear form : + + :math:`D_\alpha^\dagger.C.D_\beta` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + + +.. c:var:: psi_bilinear_matrix_columns + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_order (N_det) + + + Sparse coefficient matrix if the wave function is expressed in a bilinear form : + :math:`D_\alpha^\dagger.C.D_\beta` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` . + + Order refers to psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_transp_values` + + +.. c:var:: psi_bilinear_matrix_columns_loc + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1) + + + Sparse coefficient matrix if the wave function is expressed in a bilinear form : + + :math:`D_\alpha^\dagger.C.D_\beta` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` . + + Order refers to :c:data:`psi_det` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_beta_unique` + + + +.. c:var:: psi_bilinear_matrix_order + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_order (N_det) + + + Sparse coefficient matrix if the wave function is expressed in a bilinear form : + :math:`D_\alpha^\dagger.C.D_\beta` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` . + + Order refers to psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_transp_values` + + +.. c:var:: psi_bilinear_matrix_order_reverse + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det) + + + Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_values` + + + +.. c:var:: psi_bilinear_matrix_order_transp_reverse + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det) + + + Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to + :c:data:`psi_bilinear_matrix` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + + + +.. c:var:: psi_bilinear_matrix_rows + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_order (N_det) + + + Sparse coefficient matrix if the wave function is expressed in a bilinear form : + :math:`D_\alpha^\dagger.C.D_\beta` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` . + + Order refers to psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_transp_values` + + +.. c:var:: psi_bilinear_matrix_transp_columns + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) + + + Transpose of :c:data:`psi_bilinear_matrix` + + :math:`D_\beta^\dagger.C^\dagger.D_\alpha` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major + format. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + + +.. c:var:: psi_bilinear_matrix_transp_order + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) + + + Transpose of :c:data:`psi_bilinear_matrix` + + :math:`D_\beta^\dagger.C^\dagger.D_\alpha` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major + format. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + + +.. c:var:: psi_bilinear_matrix_transp_rows + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) + + + Transpose of :c:data:`psi_bilinear_matrix` + + :math:`D_\beta^\dagger.C^\dagger.D_\alpha` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major + format. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + + +.. c:var:: psi_bilinear_matrix_transp_rows_loc + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1) + + + Location of the columns in the :c:data:`psi_bilinear_matrix` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_det_alpha_unique` + + + +.. c:var:: psi_bilinear_matrix_transp_values + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) + + + Transpose of :c:data:`psi_bilinear_matrix` + + :math:`D_\beta^\dagger.C^\dagger.D_\alpha` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major + format. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + + +.. c:var:: psi_bilinear_matrix_values + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) + integer, allocatable :: psi_bilinear_matrix_rows (N_det) + integer, allocatable :: psi_bilinear_matrix_columns (N_det) + integer, allocatable :: psi_bilinear_matrix_order (N_det) + + + Sparse coefficient matrix if the wave function is expressed in a bilinear form : + :math:`D_\alpha^\dagger.C.D_\beta` + + Rows are :math:`\alpha` determinants and columns are :math:`\beta` . + + Order refers to psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_transp_values` + + +.. c:var:: psi_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_cas (psi_det_size) + integer :: n_det_cas + + + |CAS| wave function, defined from the application of the |CAS| bitmask on the + determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`hf_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`psi_cas_energy` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef_cas_diagonalized` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: psi_cas_coef + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_cas (psi_det_size) + integer :: n_det_cas + + + |CAS| wave function, defined from the application of the |CAS| bitmask on the + determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`cas_bitmask` + * :c:data:`hf_bitmask` + * :c:data:`mpi_master` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`psi_cas_energy` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef_cas_diagonalized` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: psi_cas_coef_sorted_bit + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states) + + + |CAS| determinants sorted to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_det_size` + + + +.. c:var:: psi_cas_energy + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_cas_energy (N_states) + + + Variational energy of :math:`\Psi_{CAS}` , where :math:`\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle` . + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`n_states` + * :c:data:`psi_cas` + + + +.. c:var:: psi_cas_energy_diagonalized + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states) + double precision, allocatable :: psi_cas_energy_diagonalized (N_states) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`n_states` + * :c:data:`psi_cas` + + + +.. c:var:: psi_cas_sorted_bit + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states) + + + |CAS| determinants sorted to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_det_size` + + + +.. c:var:: psi_coef + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef (psi_det_size,N_states) + + + The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file + is empty. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mo_label` + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`read_wf` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`barycentric_electronic_energy` + * :c:data:`c0_weight` + * :c:data:`ci_electronic_energy` + * :c:data:`dressed_column_idx` + * :c:data:`mo_energy_expval` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_cas` + * :c:data:`psi_coef_max` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_non_cas` + * :c:data:`s2_values` + * :c:data:`weight_occ_pattern` + + +.. c:var:: psi_coef_cas_diagonalized + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states) + double precision, allocatable :: psi_cas_energy_diagonalized (N_states) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`h_matrix_cas` + * :c:data:`n_states` + * :c:data:`psi_cas` + + + +.. c:var:: psi_coef_max + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_max (N_states) + double precision, allocatable :: psi_coef_min (N_states) + double precision, allocatable :: abs_psi_coef_max (N_states) + double precision, allocatable :: abs_psi_coef_min (N_states) + + + Max and min values of the coefficients + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`psi_coef` + + + +.. c:var:: psi_coef_min + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_coef_max (N_states) + double precision, allocatable :: psi_coef_min (N_states) + double precision, allocatable :: abs_psi_coef_max (N_states) + double precision, allocatable :: abs_psi_coef_min (N_states) + + + Max and min values of the coefficients + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`psi_coef` + + + +.. c:var:: psi_coef_sorted + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) + double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) + integer, allocatable :: psi_det_sorted_order (psi_det_size) + + + Wave function sorted by determinants contribution to the norm (state-averaged) + + psi_det_sorted_order(i) -> k : index in psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_selectors` + + +.. c:var:: psi_coef_sorted_bit + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states) + + + Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. + They are sorted by determinants interpreted as integers. Useful + to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + + +.. c:var:: psi_det + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size) + + + The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file + is empty. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`hf_bitmask` + * :c:data:`mo_coef` + * :c:data:`mo_label` + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det_size` + * :c:data:`read_wf` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`det_to_occ_pattern` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`h_matrix_all_dets` + * :c:data:`max_degree_exc` + * :c:data:`mo_energy_expval` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_cas` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_hii` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_non_cas` + * :c:data:`psi_occ_pattern` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s2_values` + + +.. c:var:: psi_det_alpha + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size) + + + List of :math:`\alpha` determinants of psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + + +.. c:var:: psi_det_alpha_unique + + + File : :file:`determinants/spindeterminants.irp.f_template_144` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size) + integer :: n_det_alpha_unique + + + Unique :math:`\alpha` determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`singles_alpha_csc` + * :c:data:`singles_alpha_csc_idx` + + +.. c:var:: psi_det_beta + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size) + + + List of :math:`\beta` determinants of psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + + +.. c:var:: psi_det_beta_unique + + + File : :file:`determinants/spindeterminants.irp.f_template_144` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size) + integer :: n_det_beta_unique + + + Unique :math:`\beta` determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`singles_beta_csc` + * :c:data:`singles_beta_csc_idx` + + +.. c:var:: psi_det_hii + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_det_hii (N_det) + + + :math:`\langle i|h|i \rangle` for all determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_occ_pattern_hii` + + +.. c:var:: psi_det_size + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer :: psi_det_size + + + Size of the psi_det and psi_coef arrays + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_cas` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_energy` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_sorted_bit` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_selectors_size` + * :c:data:`s2_values` + + +.. c:var:: psi_det_sorted + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) + double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) + integer, allocatable :: psi_det_sorted_order (psi_det_size) + + + Wave function sorted by determinants contribution to the norm (state-averaged) + + psi_det_sorted_order(i) -> k : index in psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_selectors` + + +.. c:var:: psi_det_sorted_bit + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states) + + + Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. + They are sorted by determinants interpreted as integers. Useful + to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + + +.. c:var:: psi_det_sorted_order + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) + double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) + integer, allocatable :: psi_det_sorted_order (psi_det_size) + + + Wave function sorted by determinants contribution to the norm (state-averaged) + + psi_det_sorted_order(i) -> k : index in psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_selectors` + + +.. c:var:: psi_energy_h_core + + + File : :file:`determinants/psi_energy_mono_elec.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_energy_h_core (N_states) + + + psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle` + + computed using the :c:data:`one_e_dm_mo_alpha` + + :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`mo_one_e_integrals` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha` + + + +.. c:var:: psi_non_cas + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_non_cas (psi_det_size) + integer :: n_det_non_cas + + + Set of determinants which are not part of the |CAS|, defined from the application + of the |CAS| bitmask on the determinants. + idx_non_cas gives the indice of the determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: psi_non_cas_coef + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) + integer, allocatable :: idx_non_cas (psi_det_size) + integer :: n_det_non_cas + + + Set of determinants which are not part of the |CAS|, defined from the application + of the |CAS| bitmask on the determinants. + idx_non_cas gives the indice of the determinant in psi_det. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_non_cas_sorted_bit` + + +.. c:var:: psi_non_cas_coef_sorted_bit + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states) + + + |CAS| determinants sorted to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_det_size` + * :c:data:`psi_non_cas` + + + +.. c:var:: psi_non_cas_sorted_bit + + + File : :file:`determinants/psi_cas.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size) + double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states) + + + |CAS| determinants sorted to accelerate the search of a random determinant in the wave + function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_cas` + * :c:data:`psi_det_size` + * :c:data:`psi_non_cas` + + + +.. c:var:: psi_occ_pattern + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size) + integer :: n_occ_pattern + + + Array of the occ_patterns present in the wave function. + + psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations + + psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations + + The occ patterns are sorted by :c:func:`occ_pattern_search_key` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_to_occ_pattern` + * :c:data:`psi_occ_pattern_hii` + * :c:data:`weight_occ_pattern` + + +.. c:var:: psi_occ_pattern_hii + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern) + + + :math:`\langle I|H|I \rangle` where :math:`|I\rangle` is an occupation pattern. + This is the minimum :math:`H_{ii}` , where the :math:`|i\rangle` are the + determinants of :math:`|I\rangle` . + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`det_to_occ_pattern` + * :c:data:`n_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_occ_pattern` + + + +.. c:var:: ref_bitmask_e_n_energy + + + File : :file:`determinants/ref_bitmask.irp.f` + + .. code:: fortran + + double precision :: ref_bitmask_energy + double precision :: ref_bitmask_one_e_energy + double precision :: ref_bitmask_kinetic_energy + double precision :: ref_bitmask_e_n_energy + double precision :: ref_bitmask_two_e_energy + + + Energy of the reference bitmask used in Slater rules + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: ref_bitmask_energy + + + File : :file:`determinants/ref_bitmask.irp.f` + + .. code:: fortran + + double precision :: ref_bitmask_energy + double precision :: ref_bitmask_one_e_energy + double precision :: ref_bitmask_kinetic_energy + double precision :: ref_bitmask_e_n_energy + double precision :: ref_bitmask_two_e_energy + + + Energy of the reference bitmask used in Slater rules + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: ref_bitmask_kinetic_energy + + + File : :file:`determinants/ref_bitmask.irp.f` + + .. code:: fortran + + double precision :: ref_bitmask_energy + double precision :: ref_bitmask_one_e_energy + double precision :: ref_bitmask_kinetic_energy + double precision :: ref_bitmask_e_n_energy + double precision :: ref_bitmask_two_e_energy + + + Energy of the reference bitmask used in Slater rules + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: ref_bitmask_one_e_energy + + + File : :file:`determinants/ref_bitmask.irp.f` + + .. code:: fortran + + double precision :: ref_bitmask_energy + double precision :: ref_bitmask_one_e_energy + double precision :: ref_bitmask_kinetic_energy + double precision :: ref_bitmask_e_n_energy + double precision :: ref_bitmask_two_e_energy + + + Energy of the reference bitmask used in Slater rules + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: ref_bitmask_two_e_energy + + + File : :file:`determinants/ref_bitmask.irp.f` + + .. code:: fortran + + double precision :: ref_bitmask_energy + double precision :: ref_bitmask_one_e_energy + double precision :: ref_bitmask_kinetic_energy + double precision :: ref_bitmask_e_n_energy + double precision :: ref_bitmask_two_e_energy + + + Energy of the reference bitmask used in Slater rules + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: ref_closed_shell_bitmask + + + File : :file:`determinants/single_excitations.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`n_int` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + + +.. c:var:: s2_matrix_all_dets + + + File : :file:`determinants/utils.irp.f` + + .. code:: fortran + + double precision, allocatable :: s2_matrix_all_dets (N_det,N_det) + + + |S^2| matrix on the basis of the Slater determinants defined by psi_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + + +.. c:var:: s2_values + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + double precision, allocatable :: s2_values (N_states) + + + array of the averaged values of the S^2 operator on the various states + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`s_z` + + + +.. c:var:: s_z + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + double precision :: s_z + double precision :: s_z2_sz + + + z component of the Spin + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`s2_values` + + +.. c:var:: s_z2_sz + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + double precision :: s_z + double precision :: s_z2_sz + + + z component of the Spin + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`s2_values` + + +.. c:var:: single_exc_bitmask + + + File : :file:`determinants/determinants_bitmasks.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks) + + + single_exc_bitmask(:,1,i) is the bitmask for holes + + single_exc_bitmask(:,2,i) is the bitmask for particles + + for a given couple of hole/particle excitations i. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_int` + * :c:data:`n_single_exc_bitmasks` + + + +.. c:var:: singles_alpha_csc + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size) + + + Indices of all single excitations + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`psi_det_alpha_unique` + * :c:data:`singles_alpha_csc_idx` + + + +.. c:var:: singles_alpha_csc_idx + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1) + integer*8 :: singles_alpha_csc_size + + + singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array + + singles_alpha_csc_idx : Index where the single excitations of determinant i start + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`psi_det_alpha_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`singles_alpha_csc` + + +.. c:var:: singles_alpha_csc_size + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1) + integer*8 :: singles_alpha_csc_size + + + singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array + + singles_alpha_csc_idx : Index where the single excitations of determinant i start + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`psi_det_alpha_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`singles_alpha_csc` + + +.. c:var:: singles_beta_csc + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer, allocatable :: singles_beta_csc (singles_beta_csc_size) + + + Indices of all single excitations + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`psi_det_beta_unique` + * :c:data:`singles_beta_csc_idx` + + + +.. c:var:: singles_beta_csc_idx + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1) + integer*8 :: singles_beta_csc_size + + + singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array + + singles_beta_csc_idx : Index where the single excitations of determinant i start + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`singles_beta_csc` + + +.. c:var:: singles_beta_csc_size + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1) + integer*8 :: singles_beta_csc_size + + + singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array + + singles_beta_csc_idx : Index where the single excitations of determinant i start + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`psi_det_beta_unique` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`singles_beta_csc` + + +.. c:var:: state_average_weight + + + File : :file:`determinants/density_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: state_average_weight (N_states) + + + Weights in the state-average calculation of the density matrix + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`c0_weight` + * :c:data:`n_states` + * :c:data:`used_weight` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`det_alpha_norm` + * :c:data:`one_e_dm_mo_alpha_average` + * :c:data:`psi_average_norm_contrib` + + +.. c:var:: weight_occ_pattern + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states) + + + Weight of the occupation patterns in the wave function + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`det_to_occ_pattern` + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_occ_pattern` + + + + +Subroutines / functions +----------------------- + +.. c:function:: a_operator: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb) + + + Needed for :c:func:`diag_H_mat_elem`. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_one_e_integrals` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: a_operator_two_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) + + + Needed for :c:func:`diag_Wee_mat_elem`. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_wee_mat_elem` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: ac_operator: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb) + + + Needed for :c:func:`diag_H_mat_elem`. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_one_e_integrals` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: ac_operator_two_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) + + + Needed for :c:func:`diag_Wee_mat_elem`. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_wee_mat_elem` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: apply_excitation: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine apply_excitation(det, exc, res, ok, Nint) + + + + +.. c:function:: apply_hole: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine apply_hole(det, s1, h1, res, ok, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_singles_and_doubles` + + +.. c:function:: apply_holes: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fill_buffer_double` + + +.. c:function:: apply_particle: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine apply_particle(det, s1, p1, res, ok, Nint) + + + + +.. c:function:: apply_particles: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fill_buffer_double` + * :c:func:`get_d0` + * :c:func:`get_d1` + + +.. c:function:: au0_h_au0: + + + File : :file:`determinants/mo_energy_expval.irp.f` + + .. code:: fortran + + subroutine au0_h_au0(energies,psi_in,psi_in_coef,ndet,dim_psi_coef) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_energy_expval` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem_au0_h_au0` + * :c:func:`i_h_j` + + +.. c:function:: bitstring_to_list_ab: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine bitstring_to_list_ab( string, list, n_elements, Nint) + + + Gives the inidices(+1) of the bits set to 1 in the bit string + For alpha/beta determinants. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`a_operator` + * :c:func:`a_operator_two_e` + * :c:func:`ac_operator` + * :c:func:`ac_operator_two_e` + * :c:func:`build_fock_tmp` + * :c:func:`diag_h_mat_elem` + * :c:func:`diag_h_mat_elem_one_e` + * :c:func:`diag_wee_mat_elem` + * :c:func:`example_determinants` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:func:`get_mono_excitation_from_fock` + * :c:func:`i_h_j` + * :c:func:`i_h_j_s2` + * :c:func:`i_h_j_two_e` + * :c:func:`i_h_j_verbose` + * :c:func:`mono_excitation_wee` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`ref_closed_shell_bitmask` + * :c:func:`select_singles_and_doubles` + + +.. c:function:: build_fock_tmp: + + + File : :file:`determinants/fock_diag.irp.f` + + .. code:: fortran + + subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) + + + Build the diagonal of the Fock matrix corresponding to a generator + determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_beta_num` + * :c:data:`mo_num` + * :c:data:`mo_one_e_integrals` + * :c:data:`elec_alpha_num` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`select_connected` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`debug_det` + + +.. c:function:: connected_to_ref: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet) + + + input : key : a given Slater determinant + + : keys: a list of Slater determinants + + : Ndet: the number of Slater determinants in keys + + : N_past_in the number of Slater determinants for the connectivity research + + output : 0 : key not connected to the N_past_in first Slater determinants in keys + + i : key is connected to determinant i of keys + + -i : key is the ith determinant of the reference wf keys + + +.. c:function:: connected_to_ref_by_mono: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) + + + Returns |true| is ``key`` is connected to the reference by a single excitation. + input : key : a given Slater determinant + + : keys: a list of Slater determinants + + : Ndet: the number of Slater determinants in keys + + : N_past_in the number of Slater determinants for the connectivity research + + output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys + + i : key is connected by a MONO EXCITATION to determinant i of keys + + -i : key is the ith determinant of the reference wf keys + + +.. c:function:: copy_h_apply_buffer_to_wf: + + + File : :file:`determinants/h_apply.irp.f` + + Copies the H_apply buffer to psi_coef. + After calling this subroutine, N_det, psi_det and psi_coef need to be touched + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`psi_det_size` + * :c:data:`n_int` + * :c:data:`nproc` + * :c:data:`psi_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`generate_all_alpha_beta_det_products` + * :c:func:`make_s2_eigenfunction` + * :c:func:`run_stochastic_cipsi` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`normalize` + * :c:func:`remove_duplicates_in_psi_det` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + + +.. c:function:: copy_psi_bilinear_to_psi: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine copy_psi_bilinear_to_psi(psi, isize) + + + Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function + in bilinear order + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + + +.. c:function:: create_microlist: + + + File : :file:`determinants/filter_connected.irp.f` + + .. code:: fortran + + subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_dummy` + * :c:func:`perturb_buffer_epstein_nesbet` + * :c:func:`perturb_buffer_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_h_core` + * :c:func:`perturb_buffer_moller_plesset` + * :c:func:`perturb_buffer_moller_plesset_general` + * :c:func:`perturb_buffer_qdpt` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + + +.. c:function:: create_minilist: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_dummy` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_by_mono_h_core` + * :c:func:`perturb_buffer_by_mono_moller_plesset` + * :c:func:`perturb_buffer_by_mono_moller_plesset_general` + * :c:func:`perturb_buffer_by_mono_qdpt` + * :c:func:`perturb_buffer_dummy` + * :c:func:`perturb_buffer_epstein_nesbet` + * :c:func:`perturb_buffer_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_h_core` + * :c:func:`perturb_buffer_moller_plesset` + * :c:func:`perturb_buffer_moller_plesset_general` + * :c:func:`perturb_buffer_qdpt` + + +.. c:function:: create_minilist_find_previous: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_dummy` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_by_mono_h_core` + * :c:func:`perturb_buffer_by_mono_moller_plesset` + * :c:func:`perturb_buffer_by_mono_moller_plesset_general` + * :c:func:`perturb_buffer_by_mono_qdpt` + * :c:func:`perturb_buffer_dummy` + * :c:func:`perturb_buffer_epstein_nesbet` + * :c:func:`perturb_buffer_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_h_core` + * :c:func:`perturb_buffer_moller_plesset` + * :c:func:`perturb_buffer_moller_plesset_general` + * :c:func:`perturb_buffer_qdpt` + + +.. c:function:: create_wf_of_psi_bilinear_matrix: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine create_wf_of_psi_bilinear_matrix(truncate) + + + Generates a wave function containing all possible products + of $\alpha$ and $\beta$ determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_sorted_bit` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_sorted` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`generate_all_alpha_beta_det_products` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + + +.. c:function:: decode_exc: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + + + Decodes the exc arrays returned by get_excitation. + h1,h2 : Holes + p1,p2 : Particles + s1,s2 : Spins (1:alpha, 2:beta) + degree : Degree of excitation + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem_fock` + * :c:func:`example_determinants` + * :c:func:`pt2_h_core` + * :c:func:`pt2_moller_plesset` + * :c:func:`pt2_moller_plesset_general` + + +.. c:function:: decode_exc_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine decode_exc_spin(exc,h1,p1,h2,p2) + + + Decodes the exc arrays returned by get_excitation. + + h1,h2 : Holes + + p1,p2 : Particles + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + + +.. c:function:: det_inf: + + + File : :file:`determinants/sort_dets_ab.irp.f` + + .. code:: fortran + + logical function det_inf(key1, key2, Nint) + + + Ordering function for determinants. + + +.. c:function:: det_search_key: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + integer*8 function det_search_key(det,Nint) + + + Return an integer*8 corresponding to a determinant index for searching + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + + +.. c:function:: detcmp: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + integer function detCmp(a,b,Nint) + + + + +.. c:function:: deteq: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + logical function detEq(a,b,Nint) + + + + +.. c:function:: diag_h_mat_elem: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + double precision function diag_H_mat_elem(det_in,Nint) + + + Computes $\langle i|H|i \rangle$. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + * :c:data:`elec_num` + * :c:data:`ref_bitmask` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`a_operator` + * :c:func:`ac_operator` + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: diag_h_mat_elem_au0_h_au0: + + + File : :file:`determinants/mo_energy_expval.irp.f` + + .. code:: fortran + + subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii) + + + Computes $\langle i|H|i \rangle$ for any determinant $|i\rangle$. + Used for wave functions with an additional electron. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_one_e_integrals` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`au0_h_au0` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + + +.. c:function:: diag_h_mat_elem_fock: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + + + Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from + a reference. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`decode_exc` + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + + +.. c:function:: diag_h_mat_elem_one_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + double precision function diag_H_mat_elem_one_e(det_in,Nint) + + + Computes $\langle i|H|i \rangle$. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: diag_s_mat_elem: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + double precision function diag_S_mat_elem(key_i,Nint) + + + Returns + + +.. c:function:: diag_wee_mat_elem: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + double precision function diag_wee_mat_elem(det_in,Nint) + + + Computes $\langle i|H|i \rangle$. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + * :c:data:`elec_num` + * :c:data:`ref_bitmask` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`a_operator_two_e` + * :c:func:`ac_operator_two_e` + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: do_mono_excitation: + + + File : :file:`determinants/create_excitations.irp.f` + + .. code:: fortran + + subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) + + + Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin + on key_in + ispin = 1 == alpha + ispin = 2 == beta + i_ok = 1 == the excitation is possible + i_ok = -1 == the excitation is not possible + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_num` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`example_determinants` + + +.. c:function:: example_determinants: + + + File : :file:`determinants/example.irp.f` + + subroutine that illustrates the main features available in determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask` + * :c:data:`elec_alpha_num` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`debug_det` + * :c:func:`decode_exc` + * :c:func:`do_mono_excitation` + * :c:func:`get_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`i_h_j` + * :c:func:`print_det` + + +.. c:function:: example_determinants_psi_det: + + + File : :file:`determinants/example.irp.f` + + subroutine that illustrates the main features available in determinants using the psi_det/psi_coef + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine_example_psi_det` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + +.. c:function:: fill_h_apply_buffer_no_selection: + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) + + + Fill the H_apply buffer with determiants for |CISD| + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`generate_all_alpha_beta_det_products` + * :c:func:`make_s2_eigenfunction` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + * :c:func:`resize_h_apply_buffer` + + +.. c:function:: filter_connected: + + + File : :file:`determinants/filter_connected.irp.f` + + .. code:: fortran + + subroutine filter_connected(key1,key2,Nint,sze,idx) + + + Filters out the determinants that are not connected by H + + returns the array idx which contains the index of the + + determinants in the array key1 that interact + + via the H operator with key2. + + idx(0) is the number of determinants that interact with key1 + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_uj_s2_ui` + + +.. c:function:: filter_connected_i_h_psi0: + + + File : :file:`determinants/filter_connected.irp.f` + + .. code:: fortran + + subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) + + + Returns the array idx which contains the index of the + + determinants in the array key1 that interact + + via the H operator with key2. + + idx(0) is the number of determinants that interact with key1 + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_psi` + * :c:func:`i_h_psi_minilist` + * :c:func:`i_s2_psi_minilist` + + +.. c:function:: filter_not_connected: + + + File : :file:`determinants/filter_connected.irp.f` + + .. code:: fortran + + subroutine filter_not_connected(key1,key2,Nint,sze,idx) + + + Returns the array idx which contains the index of the + + determinants in the array key1 that DO NOT interact + + via the H operator with key2. + + idx(0) is the number of determinants that DO NOT interact with key1 + + +.. c:function:: generate_all_alpha_beta_det_products: + + + File : :file:`determinants/spindeterminants.irp.f` + + Creates a wave function from all possible $\alpha \times \beta$ determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_alpha_unique` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`create_wf_of_psi_bilinear_matrix` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`fill_h_apply_buffer_no_selection` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + + +.. c:function:: get_all_spin_doubles: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $\alpha$ determinants. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles_1` + * :c:func:`get_all_spin_doubles_2` + * :c:func:`get_all_spin_doubles_3` + * :c:func:`get_all_spin_doubles_4` + * :c:func:`get_all_spin_doubles_n_int` + + +.. c:function:: get_all_spin_doubles_1: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $\alpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles` + + +.. c:function:: get_all_spin_doubles_2: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles` + + +.. c:function:: get_all_spin_doubles_3: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles` + + +.. c:function:: get_all_spin_doubles_4: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles` + + +.. c:function:: get_all_spin_doubles_n_int: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles) + + + + Returns the indices of all the double excitations in the list of + unique $lpha$ determinants. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_doubles` + + +.. c:function:: get_all_spin_singles: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $\alpha$ determinants. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`singles_alpha_csc` + * :c:data:`singles_alpha_csc_idx` + * :c:data:`singles_beta_csc` + * :c:data:`singles_beta_csc_idx` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_1` + * :c:func:`get_all_spin_singles_2` + * :c:func:`get_all_spin_singles_3` + * :c:func:`get_all_spin_singles_4` + * :c:func:`get_all_spin_singles_n_int` + + +.. c:function:: get_all_spin_singles_1: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $\alpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles` + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + + +.. c:function:: get_all_spin_singles_2: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + + +.. c:function:: get_all_spin_singles_3: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + + +.. c:function:: get_all_spin_singles_4: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $lpha$ determinants. + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + + +.. c:function:: get_all_spin_singles_and_doubles: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $\alpha$ determinants. + + Warning: The buffer is transposed. + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles_1` + * :c:func:`get_all_spin_singles_and_doubles_2` + * :c:func:`get_all_spin_singles_and_doubles_3` + * :c:func:`get_all_spin_singles_and_doubles_4` + * :c:func:`get_all_spin_singles_and_doubles_n_int` + + +.. c:function:: get_all_spin_singles_and_doubles_1: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $\alpha$ determinants. + + /!\ : The buffer is transposed ! + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles` + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + + +.. c:function:: get_all_spin_singles_and_doubles_2: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $lpha$ determinants. + + /!\ : The buffer is transposed ! + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + + +.. c:function:: get_all_spin_singles_and_doubles_3: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $lpha$ determinants. + + /!\ : The buffer is transposed ! + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + + +.. c:function:: get_all_spin_singles_and_doubles_4: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $lpha$ determinants. + + /!\ : The buffer is transposed ! + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + + +.. c:function:: get_all_spin_singles_and_doubles_n_int: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + + + + Returns the indices of all the single and double excitations in the list of + unique $lpha$ determinants. + + /!\ : The buffer is transposed ! + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles_and_doubles` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + +.. c:function:: get_all_spin_singles_n_int: + + + File : :file:`determinants/spindeterminants.irp.f_template_1291` + + .. code:: fortran + + subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles) + + + + Returns the indices of all the single excitations in the list of + unique $lpha$ determinants. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_all_spin_singles` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + +.. c:function:: get_double_excitation: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_double_excitation(det1,det2,exc,phase,Nint) + + + Returns the two excitation operators between two doubly excited determinants and the phase. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem_fock` + * :c:func:`get_excitation` + * :c:func:`get_s2` + * :c:func:`i_h_j` + * :c:func:`i_h_j_s2` + * :c:func:`i_h_j_two_e` + * :c:func:`i_h_j_verbose` + + +.. c:function:: get_double_excitation_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) + + + Returns the two excitation operators between two doubly excited spin-determinants + and the phase. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_spin` + * :c:func:`i_h_j_double_spin` + + +.. c:function:: get_excitation: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation(det1,det2,exc,degree,phase,Nint) + + + Returns the excitation operators between two determinants and the phase. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`example_determinants` + * :c:func:`get_phase` + * :c:func:`pt2_h_core` + * :c:func:`pt2_moller_plesset` + * :c:func:`pt2_moller_plesset_general` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + + +.. c:function:: get_excitation_degree: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree(key1,key2,degree,Nint) + + + Returns the excitation degree between two determinants. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`degree_max_generators` + * :c:func:`diag_h_mat_elem_fock` + * :c:func:`example_determinants` + * :c:data:`exc_degree_per_selectors` + * :c:func:`get_excitation` + * :c:func:`get_s2` + * :c:func:`i_h_j` + * :c:func:`i_h_j_one_e` + * :c:func:`i_h_j_s2` + * :c:func:`i_h_j_two_e` + * :c:func:`i_h_j_verbose` + * :c:data:`max_degree_exc` + * :c:data:`psi_non_cas` + * :c:func:`pt2_qdpt` + * :c:func:`repeat_all_e_corr` + + +.. c:function:: get_excitation_degree_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_spin(key1,key2,degree,Nint) + + + Returns the excitation degree between two determinants. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_spin` + * :c:data:`one_e_dm_mo_alpha` + * :c:func:`select_singles_and_doubles` + + +.. c:function:: get_excitation_degree_vector: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx) + + + Applies get_excitation_degree to an array of determinants. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`routine_example_psi_det` + + +.. c:function:: get_excitation_degree_vector_double_alpha_beta: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx) + + + Applies get_excitation_degree to an array of determinants and return only the + single excitations and the connections through exchange integrals. + + +.. c:function:: get_excitation_degree_vector_mono: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) + + + Applies get_excitation_degree to an array of determinants and returns only + the single excitations. + + +.. c:function:: get_excitation_degree_vector_mono_or_exchange: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) + + + Applies get_excitation_degree to an array of determinants and return only the + single excitations and the connections through exchange integrals. + + +.. c:function:: get_excitation_degree_vector_mono_or_exchange_verbose: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) + + + Applies get_excitation_degree to an array of determinants and return only the single + excitations and the connections through exchange integrals. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + + +.. c:function:: get_excitation_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint) + + + Returns the excitation operators between two determinants and the phase. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_double_excitation_spin` + * :c:func:`get_excitation_degree_spin` + * :c:func:`get_mono_excitation_spin` + + +.. c:function:: get_index_in_psi_det_alpha_unique: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer function get_index_in_psi_det_alpha_unique(key,Nint) + + + Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + + +.. c:function:: get_index_in_psi_det_beta_unique: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer function get_index_in_psi_det_beta_unique(key,Nint) + + + Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + + +.. c:function:: get_index_in_psi_det_sorted_bit: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + integer function get_index_in_psi_det_sorted_bit(key,Nint) + + + Returns the index of the determinant in the ``psi_det_sorted_bit`` array + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_sorted_bit` + * :c:data:`n_det` + + +.. c:function:: get_mono_excitation: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_mono_excitation(det1,det2,exc,phase,Nint) + + + Returns the excitation operator between two singly excited determinants and the phase. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diag_h_mat_elem_fock` + * :c:func:`get_excitation` + * :c:func:`i_h_j` + * :c:func:`i_h_j_one_e` + * :c:func:`i_h_j_s2` + * :c:func:`i_h_j_two_e` + * :c:func:`i_h_j_verbose` + + +.. c:function:: get_mono_excitation_from_fock: + + + File : :file:`determinants/single_excitations.irp.f` + + .. code:: fortran + + subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_closed_shell_bitmask` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_j` + * :c:func:`i_h_j_mono_spin` + * :c:func:`i_h_j_s2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: get_mono_excitation_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) + + + Returns the excitation operator between two singly excited determinants and the phase. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_spin` + * :c:func:`i_h_j_double_alpha_beta` + * :c:func:`i_h_j_mono_spin` + * :c:func:`i_h_j_mono_spin_one_e` + * :c:func:`i_wee_j_mono` + * :c:data:`one_e_dm_mo_alpha` + + +.. c:function:: get_phase: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_phase(key1,key2,phase,Nint) + + + Returns the phase between key1 and key2. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation` + + +.. c:function:: get_phasemask_bit: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine get_phasemask_bit(det1, pm, Nint) + + + + +.. c:function:: get_s2: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine get_s2(key_i,key_j,Nint,s2) + + + Returns + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_uj_s2_ui` + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + * :c:func:`i_s2_psi_minilist` + * :c:data:`s2_matrix_all_dets` + * :c:func:`s2_u_0_nstates` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + + +.. c:function:: get_uj_s2_ui: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) + + + returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states + psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`filter_connected` + * :c:func:`get_s2` + + +.. c:function:: getmobiles: + + + File : :file:`determinants/filter_connected.irp.f` + + .. code:: fortran + + subroutine getMobiles(key,key_mask, mobiles,Nint) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_dummy` + * :c:func:`perturb_buffer_epstein_nesbet` + * :c:func:`perturb_buffer_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_h_core` + * :c:func:`perturb_buffer_moller_plesset` + * :c:func:`perturb_buffer_moller_plesset_general` + * :c:func:`perturb_buffer_qdpt` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + + +.. c:function:: i_h_j: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j(key_i,key_j,Nint,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`au0_h_au0` + * :c:data:`coef_hf_selector` + * :c:func:`example_determinants` + * :c:func:`get_d0` + * :c:func:`get_d1` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + * :c:func:`i_h_psi` + * :c:func:`i_h_psi_minilist` + * :c:func:`pt2_qdpt` + * :c:func:`routine_example_psi_det` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + * :c:func:`get_mono_excitation_from_fock` + + +.. c:function:: i_h_j_double_alpha_beta: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + an opposite-spin double excitation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mono_excitation_spin` + + +.. c:function:: i_h_j_double_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + a same-spin double excitation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_integrals_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_double_excitation_spin` + + +.. c:function:: i_h_j_mono_spin: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + a single excitation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mono_excitation_from_fock` + * :c:func:`get_mono_excitation_spin` + + +.. c:function:: i_h_j_mono_spin_one_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + a single excitation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mono_excitation_spin` + + +.. c:function:: i_h_j_one_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine i_H_j_one_e(key_i,key_j,Nint,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + + +.. c:function:: i_h_j_s2: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2) + + + Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$ + where $i$ and $j$ are determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + * :c:func:`get_mono_excitation_from_fock` + + +.. c:function:: i_h_j_two_e: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine i_H_j_two_e(key_i,key_j,Nint,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + * :c:func:`mono_excitation_wee` + + +.. c:function:: i_h_j_verbose: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_beta_num` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`elec_alpha_num` + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + * :c:func:`get_double_excitation` + * :c:func:`get_excitation_degree` + * :c:func:`get_mono_excitation` + + +.. c:function:: i_h_psi: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) + + + Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$. + + Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ + is connected. + The i_H_psi_minilist is much faster but requires to build the + minilists. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_epstein_nesbet_2x2` + * :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`remove_small_contributions` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`filter_connected_i_h_psi0` + * :c:func:`i_h_j` + + +.. c:function:: i_h_psi_minilist: + + + File : :file:`determinants/slater_rules.irp.f` + + .. code:: fortran + + subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) + + + Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$. + + Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ + is connected. The $|J\rangle$ are searched in short pre-computed lists. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2_dummy` + * :c:func:`pt2_epstein_nesbet` + * :c:func:`pt2_moller_plesset` + * :c:func:`pt2_moller_plesset_general` + * :c:func:`pt2_qdpt` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`filter_connected_i_h_psi0` + * :c:func:`i_h_j` + + +.. c:function:: i_s2_psi_minilist: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array) + + + Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$. + + Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$ + is connected. The $|J\rangle$ are searched in short pre-computed lists. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`filter_connected_i_h_psi0` + * :c:func:`get_s2` + + +.. c:function:: i_wee_j_mono: + + + File : :file:`determinants/slater_rules_wee_mono.irp.f` + + .. code:: fortran + + subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) + + + Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a + single excitation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`mo_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` + * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mono_excitation_spin` + * :c:func:`mono_excitation_wee` + + +.. c:function:: is_connected_to: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + logical function is_connected_to(key,keys,Nint,Ndet) + + + Returns |true| if determinant ``key`` is connected to ``keys`` + + +.. c:function:: is_connected_to_by_mono: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + logical function is_connected_to_by_mono(key,keys,Nint,Ndet) + + + Returns |true| is ``key`` is connected to ``keys`` by a single excitation. + + +.. c:function:: is_in_wavefunction: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + logical function is_in_wavefunction(key,Nint) + + + |true| if the determinant ``det`` is in the wave function + + +.. c:function:: is_spin_flip_possible: + + + File : :file:`determinants/create_excitations.irp.f` + + .. code:: fortran + + logical function is_spin_flip_possible(key_in,i_flip,ispin) + + + returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible + on key_in + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + +.. c:function:: make_s2_eigenfunction: + + + File : :file:`determinants/occ_pattern.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_occ_pattern` + * :c:data:`elec_alpha_num` + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`psi_det` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`fill_h_apply_buffer_no_selection` + * :c:func:`occ_pattern_to_dets` + * :c:func:`occ_pattern_to_dets_size` + * :c:func:`write_int` + * :c:func:`write_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_occ_pattern` + + +.. c:function:: mono_excitation_wee: + + + File : :file:`determinants/mono_excitations_bielec.irp.f` + + .. code:: fortran + + subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_closed_shell_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_j_two_e` + * :c:func:`i_wee_j_mono` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list_ab` + + +.. c:function:: occ_pattern_of_det: + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + subroutine occ_pattern_of_det(d,o,Nint) + + + Transforms a determinant to an occupation pattern + + occ(:,1) : Single occupations + + occ(:,2) : Double occupations + + + +.. c:function:: occ_pattern_search_key: + + + File : :file:`determinants/connected_to_ref.irp.f` + + .. code:: fortran + + integer*8 function occ_pattern_search_key(det,Nint) + + + Return an integer*8 corresponding to a determinant index for searching + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + + +.. c:function:: occ_pattern_to_dets: + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) + + + Generate all possible determinants for a give occ_pattern + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`make_s2_eigenfunction` + * :c:func:`make_selection_buffer_s2` + + +.. c:function:: occ_pattern_to_dets_size: + + + File : :file:`determinants/occ_pattern.irp.f` + + .. code:: fortran + + subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) + + + Number of possible determinants for a given occ_pattern + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`make_s2_eigenfunction` + * :c:func:`make_selection_buffer_s2` + + +.. c:function:: pull_pt2: + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) + + + Pull |PT2| calculation in the collector + + +.. c:function:: push_pt2: + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) + + + Push |PT2| calculation to the collector + + +.. c:function:: read_dets: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine read_dets(det,Nint,Ndet) + + + Reads the determinants from the |EZFIO| file + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_get_determinants_bit_kind` + * :c:func:`ezfio_get_determinants_n_int` + * :c:func:`ezfio_get_determinants_psi_det` + + +.. c:function:: remove_duplicates_in_psi_det: + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + subroutine remove_duplicates_in_psi_det(found_duplicates) + + + Removes duplicate determinants in the wave function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`c0_weight` + * :c:data:`n_det` + * :c:data:`psi_det_sorted_bit` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_sorted` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`copy_h_apply_buffer_to_wf` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`c0_weight` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_sorted_bit` + + +.. c:function:: resize_h_apply_buffer: + + + File : :file:`determinants/h_apply.irp.f` + + .. code:: fortran + + subroutine resize_H_apply_buffer(new_size,iproc) + + + Resizes the H_apply buffer of proc iproc. The buffer lock should + be set before calling this function. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`fill_h_apply_buffer_no_selection` + * :c:func:`fill_h_apply_buffer_selection` + + +.. c:function:: routine_example_psi_det: + + + File : :file:`determinants/example.irp.f` + + subroutine that illustrates the main features available in determinants using many determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`example_determinants_psi_det` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`debug_det` + * :c:func:`get_excitation_degree_vector` + * :c:func:`i_h_j` + + +.. c:function:: s2_u_0: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint) + + + Computes v_0 = S^2|u_0> + + n : number of determinants + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`s2_u_0_nstates` + + +.. c:function:: s2_u_0_nstates: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + + + Computes v_0 = S^2|u_0> + + n : number of determinants + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask_energy` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`s2_u_0` + * :c:func:`u_0_s2_u_0` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_s2` + * :c:func:`sort_dets_ab_v` + * :c:func:`sort_dets_ba_v` + + +.. c:function:: save_natural_mos: + + + File : :file:`determinants/density_matrix.irp.f` + + Save natural orbitals, obtained by diagonalization of the one-body density matrix in + the |MO| basis + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_natorb` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_mos` + * :c:func:`set_natural_mos` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + + +.. c:function:: save_ref_determinant: + + + File : :file:`determinants/determinants.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`ref_bitmask` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_natorb` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_wavefunction_general` + + +.. c:function:: save_wavefunction: + + + File : :file:`determinants/determinants.irp.f` + + Save the wave function into the |EZFIO| file + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + * :c:data:`n_states` + * :c:data:`psi_det_sorted` + * :c:data:`n_det` + * :c:data:`mpi_master` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_wavefunction_general` + + +.. c:function:: save_wavefunction_general: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) + + + Save the wave function into the |EZFIO| file + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_int` + * :c:data:`mo_label` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_ref_determinant` + * :c:func:`save_wavefunction` + * :c:func:`save_wavefunction_truncated` + * :c:func:`save_wavefunction_unsorted` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_determinants_bit_kind` + * :c:func:`ezfio_set_determinants_mo_label` + * :c:func:`ezfio_set_determinants_n_det` + * :c:func:`ezfio_set_determinants_n_int` + * :c:func:`ezfio_set_determinants_n_states` + * :c:func:`ezfio_set_determinants_psi_coef` + * :c:func:`ezfio_set_determinants_psi_det` + * :c:func:`normalize` + * :c:func:`write_int` + + +.. c:function:: save_wavefunction_specified: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save) + + + Save the wave function into the |EZFIO| file + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`mo_label` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_determinants_bit_kind` + * :c:func:`ezfio_set_determinants_mo_label` + * :c:func:`ezfio_set_determinants_n_det` + * :c:func:`ezfio_set_determinants_n_int` + * :c:func:`ezfio_set_determinants_n_states` + * :c:func:`ezfio_set_determinants_psi_coef` + * :c:func:`ezfio_set_determinants_psi_det` + * :c:func:`write_int` + + +.. c:function:: save_wavefunction_truncated: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine save_wavefunction_truncated(thr) + + + Save the wave function into the |EZFIO| file + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`psi_det_sorted` + * :c:data:`n_det` + * :c:data:`mpi_master` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_wavefunction_general` + + +.. c:function:: save_wavefunction_unsorted: + + + File : :file:`determinants/determinants.irp.f` + + Save the wave function into the |EZFIO| file + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`mpi_master` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_wavefunction_general` + + +.. c:function:: set_natural_mos: + + + File : :file:`determinants/density_matrix.irp.f` + + Set natural orbitals, obtained by diagonalization of the one-body density matrix + in the |MO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + * :c:data:`one_e_dm_mo` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_natural_mos` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + + +.. c:function:: sort_dets_ab: + + + File : :file:`determinants/sort_dets_ab.irp.f` + + .. code:: fortran + + subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint) + + + Deprecated routine + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`tamiser` + + +.. c:function:: sort_dets_ab_v: + + + File : :file:`determinants/sort_dets_ab.irp.f` + + .. code:: fortran + + subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint) + + + Deprecated routine + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`s2_u_0_nstates` + * :c:func:`sort_dets_ba_v` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`tamiser` + + +.. c:function:: sort_dets_ba_v: + + + File : :file:`determinants/sort_dets_ab.irp.f` + + .. code:: fortran + + subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint) + + + Deprecated routine + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`s2_u_0_nstates` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`sort_dets_ab_v` + + +.. c:function:: sort_dets_by_det_search_key: + + + File : :file:`determinants/determinants.irp.f` + + .. code:: fortran + + subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st) + + + Determinants are sorted according to their :c:func:`det_search_key`. + Useful to accelerate the search of a random determinant in the wave + function. + + /!\ The first dimension of coef_out and coef_in need to be psi_det_size + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_non_cas_sorted_bit` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i8sort` + + +.. c:function:: spin_det_search_key: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + integer*8 function spin_det_search_key(det,Nint) + + + Returns an integer(8) corresponding to a determinant index for searching + + +.. c:function:: tamiser: + + + File : :file:`determinants/sort_dets_ab.irp.f` + + .. code:: fortran + + subroutine tamiser(key, idx, no, n, Nint, N_key) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`sort_dets_ab` + * :c:func:`sort_dets_ab_v` + + +.. c:function:: u_0_s2_u_0: + + + File : :file:`determinants/s2.irp.f` + + .. code:: fortran + + subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + + + Computes e_0 = / + + n : number of determinants + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`s_z` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`s2_values` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`s2_u_0_nstates` + + +.. c:function:: wf_of_psi_bilinear_matrix: + + + File : :file:`determinants/spindeterminants.irp.f` + + .. code:: fortran + + subroutine wf_of_psi_bilinear_matrix(truncate) + + + Generate a wave function containing all possible products + of $\alpha$ and $\beta$ determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_alpha_unique` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + * :c:data:`psi_det` + * :c:data:`psi_det_sorted` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_coef` + * :c:data:`psi_det` + + +.. c:function:: write_spindeterminants: + + + File : :file:`determinants/spindeterminants.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_alpha_unique` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_spindeterminants_bit_kind` + * :c:func:`ezfio_set_spindeterminants_n_det` + * :c:func:`ezfio_set_spindeterminants_n_det_alpha` + * :c:func:`ezfio_set_spindeterminants_n_det_beta` + * :c:func:`ezfio_set_spindeterminants_n_int` + * :c:func:`ezfio_set_spindeterminants_n_states` + * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_columns` + * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_rows` + * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_values` + * :c:func:`ezfio_set_spindeterminants_psi_det_alpha` + * :c:func:`ezfio_set_spindeterminants_psi_det_beta` + + +.. c:function:: zmq_get_n_det: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id) + + + Get N_det from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`n_det` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_n_det_alpha_unique: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id) + + + Get N_det_alpha_unique from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_n_det_beta_unique: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id) + + + Get N_det_beta_unique from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_n_states: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id) + + + Get N_states from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_psi: + + + File : :file:`determinants/zmq.irp.f` + + .. code:: fortran + + integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) + + + Get the wave function from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_det_size` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_states` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + + +.. c:function:: zmq_get_psi_bilinear: + + + File : :file:`determinants/zmq.irp.f` + + .. code:: fortran + + integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id) + + + Get the wave function from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_det_alpha_unique` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`n_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_size` + * :c:data:`psi_det` + * :c:data:`psi_bilinear_matrix_values` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`n_states` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_size` + + +.. c:function:: zmq_get_psi_bilinear_matrix_columns: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id) + + + Get psi_bilinear_matrix_columns on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_get_psi_bilinear_matrix_order: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id) + + + Get psi_bilinear_matrix_order on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_get_psi_bilinear_matrix_rows: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id) + + + Get psi_bilinear_matrix_rows on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_get_psi_bilinear_matrix_values: + + + File : :file:`determinants/zmq.irp.f_template_564` + + .. code:: fortran + + integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id) + + + get psi_bilinear_matrix_values on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_get_psi_coef: + + + File : :file:`determinants/zmq.irp.f_template_564` + + .. code:: fortran + + integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id) + + + get psi_coef on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + + +.. c:function:: zmq_get_psi_det: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id) + + + Get psi_det on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det` + + +.. c:function:: zmq_get_psi_det_alpha_unique: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) + + + Get psi_det_alpha_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + + +.. c:function:: zmq_get_psi_det_beta_unique: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) + + + Get psi_det_beta_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + + +.. c:function:: zmq_get_psi_det_size: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id) + + + Get psi_det_size from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`psi_det_size` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_psi_notouch: + + + File : :file:`determinants/zmq.irp.f` + + .. code:: fortran + + integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id) + + + Get the wave function from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`n_states` + * :c:data:`n_int` + * :c:data:`psi_det_size` + + +.. c:function:: zmq_put_n_det: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id) + + + Put N_det on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`n_det` + + +.. c:function:: zmq_put_n_det_alpha_unique: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) + + + Put N_det_alpha_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_n_det_beta_unique: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) + + + Put N_det_beta_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_n_states: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id) + + + Put N_states on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_psi: + + + File : :file:`determinants/zmq.irp.f` + + .. code:: fortran + + integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id) + + + Put the wave function on the qp_run scheduler + + +.. c:function:: zmq_put_psi_bilinear: + + + File : :file:`determinants/zmq.irp.f` + + .. code:: fortran + + integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id) + + + Put the wave function on the qp_run scheduler + + +.. c:function:: zmq_put_psi_bilinear_matrix_columns: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id) + + + Put psi_bilinear_matrix_columns on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_put_psi_bilinear_matrix_order: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id) + + + Put psi_bilinear_matrix_order on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_put_psi_bilinear_matrix_rows: + + + File : :file:`determinants/zmq.irp.f_template_500` + + .. code:: fortran + + integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id) + + + Put psi_bilinear_matrix_rows on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_put_psi_bilinear_matrix_values: + + + File : :file:`determinants/zmq.irp.f_template_564` + + .. code:: fortran + + integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id) + + + Put psi_bilinear_matrix_values on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_bilinear_matrix_values` + + +.. c:function:: zmq_put_psi_coef: + + + File : :file:`determinants/zmq.irp.f_template_564` + + .. code:: fortran + + integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id) + + + Put psi_coef on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + + +.. c:function:: zmq_put_psi_det: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id) + + + Put psi_det on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det` + + +.. c:function:: zmq_put_psi_det_alpha_unique: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) + + + Put psi_det_alpha_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_alpha_unique` + + +.. c:function:: zmq_put_psi_det_beta_unique: + + + File : :file:`determinants/zmq.irp.f_template_440` + + .. code:: fortran + + integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) + + + Put psi_det_beta_unique on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_beta_unique` + + +.. c:function:: zmq_put_psi_det_size: + + + File : :file:`determinants/zmq.irp.f_template_379` + + .. code:: fortran + + integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id) + + + Put psi_det_size on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`psi_det_size` + diff --git a/docs/source/modules/dft_keywords.rst b/docs/source/modules/dft_keywords.rst new file mode 100644 index 00000000..a2ad749a --- /dev/null +++ b/docs/source/modules/dft_keywords.rst @@ -0,0 +1,68 @@ +.. _module_dft_keywords: + +.. program:: dft_keywords + +.. default-role:: option + +============ +dft_keywords +============ + +This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as: + +* :option:`dft_keywords exchange_functional` +* :option:`dft_keywords correlation_functional` +* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program + +The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword. + +The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword. + + + +EZFIO parameters +---------------- + +.. option:: exchange_functional + + name of the exchange functional + + Default: short_range_LDA + +.. option:: correlation_functional + + name of the correlation functional + + Default: short_range_LDA + +.. option:: HF_exchange + + Percentage of HF exchange in the DFT model + + Default: 0. + + +Providers +--------- + +.. c:var:: dft_type + + + File : :file:`dft_keywords/keywords.irp.f` + + .. code:: fortran + + character*(32) :: dft_type + + + defines the type of DFT applied: LDA, GGA etc ... + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + + diff --git a/docs/source/modules/dft_utils_in_r.rst b/docs/source/modules/dft_utils_in_r.rst new file mode 100644 index 00000000..4a011cc8 --- /dev/null +++ b/docs/source/modules/dft_utils_in_r.rst @@ -0,0 +1,876 @@ +.. _module_dft_utils_in_r: + +.. program:: dft_utils_in_r + +.. default-role:: option + +============== +dft_utils_in_r +============== + +This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules. + +As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid). + +The main providers for this module are: + +* `aos_in_r_array`: values of the |AO| basis on the grid point. +* `mos_in_r_array`: values of the |MO| basis on the grid point. +* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points. + + + + +Providers +--------- + +.. c:var:: aos_grad_in_r_array + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3) + double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) + double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) + + + aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point + + aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`mos_grad_in_r_array` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_grad_in_r_array_transp + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3) + double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) + double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) + + + aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point + + aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`mos_grad_in_r_array` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_grad_in_r_array_transp_xyz + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3) + double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) + double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) + + + aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point + + aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`mos_grad_in_r_array` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_in_r_array + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid) + double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num) + + + aos_in_r_array(i,j) = value of the ith ao on the jth grid point + + aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_in_r_array_transp + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid) + double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num) + + + aos_in_r_array(i,j) = value of the ith ao on the jth grid point + + aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_lapl_in_r_array + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3) + double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3) + + + aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point + + aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mos_lapl_in_r_array` + + +.. c:var:: aos_lapl_in_r_array_transp + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3) + double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3) + + + aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point + + aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mos_lapl_in_r_array` + + +.. c:var:: mos_grad_in_r_array + + + File : :file:`dft_utils_in_r/mo_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3) + + + mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point + + mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + * :c:data:`n_points_final_grid` + + + +.. c:var:: mos_in_r_array + + + File : :file:`dft_utils_in_r/mo_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid) + double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num) + + + mos_in_r_array(i,j) = value of the ith mo on the jth grid point + + mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + * :c:data:`n_points_final_grid` + + + +.. c:var:: mos_in_r_array_transp + + + File : :file:`dft_utils_in_r/mo_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid) + double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num) + + + mos_in_r_array(i,j) = value of the ith mo on the jth grid point + + mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + * :c:data:`n_points_final_grid` + + + +.. c:var:: mos_lapl_in_r_array + + + File : :file:`dft_utils_in_r/mo_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: mos_lapl_in_r_array (mo_num,n_points_final_grid,3) + + + mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point + + mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point + + k = 1 : x, k= 2, y, k 3, z + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + * :c:data:`n_points_final_grid` + + + +.. c:var:: one_e_dm_alpha_at_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) + one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_x_lda` + + +.. c:var:: one_e_dm_alpha_in_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) + double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`grid_points_per_atom` + * :c:data:`mo_num` + * :c:data:`n_points_radial_grid` + * :c:data:`n_states` + * :c:data:`nucl_num` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + + +.. c:var:: one_e_dm_and_grad_alpha_in_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) + one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_pbe` + + +.. c:var:: one_e_dm_and_grad_beta_in_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) + one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_pbe` + + +.. c:var:: one_e_dm_beta_at_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) + one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_x_lda` + + +.. c:var:: one_e_dm_beta_in_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) + double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`grid_points_per_atom` + * :c:data:`mo_num` + * :c:data:`n_points_radial_grid` + * :c:data:`n_states` + * :c:data:`nucl_num` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + + +.. c:var:: one_e_grad_2_dm_alpha_at_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) + one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_pbe` + + +.. c:var:: one_e_grad_2_dm_beta_at_r + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states) + double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states) + + + one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) + one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) + one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 + where r_i is the ith point of the grid and istate is the state number + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_ao_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x_pbe` + + + +Subroutines / functions +----------------------- + +.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r: + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array) + + + input : r(1) ==> r(1) = x, r(2) = y, r(3) = z + output : dm_a = alpha density evaluated at r + : dm_b = beta density evaluated at r + : aos_array(i) = ao(i) evaluated at r + : grad_dm_a(1) = X gradient of the alpha density evaluated in r + : grad_dm_a(1) = X gradient of the beta density evaluated in r + : grad_aos_array(1) = X gradient of the aos(i) evaluated at r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`n_states` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dsymv` + * :c:func:`give_all_aos_and_grad_at_r` + + +.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r: + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array) + + + input: r(1) ==> r(1) = x, r(2) = y, r(3) = z + output : dm_a = alpha density evaluated at r + output : dm_b = beta density evaluated at r + output : aos_array(i) = ao(i) evaluated at r + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`n_states` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dsymv` + * :c:func:`give_all_aos_at_r` + + +.. c:function:: dm_dft_alpha_beta_at_r: + + + File : :file:`dft_utils_in_r/dm_in_r.irp.f` + + .. code:: fortran + + subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + + + input: r(1) ==> r(1) = x, r(2) = y, r(3) = z + output : dm_a = alpha density evaluated at r(3) + output : dm_b = beta density evaluated at r(3) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`n_states` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_alpha_in_r` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemv` + * :c:func:`give_all_aos_at_r` + diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst new file mode 100644 index 00000000..3124a68a --- /dev/null +++ b/docs/source/modules/dft_utils_one_e.rst @@ -0,0 +1,3765 @@ +.. _module_dft_utils_one_e: + +.. program:: dft_utils_one_e + +.. default-role:: option + +=============== +dft_utils_one_e +=============== + +This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations. +Therefore, it contains most of the properties which depends on the one-body density and density matrix. + +The most important files and variables are: + +* The general *providers* for the x/c energies in :file:`e_xc_general.irp.f` +* The general *providers* for the x/c potentials in :file:`pot_general.irp.f` +* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f` + +These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`. +It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer). + +Some other interesting quantities: + +* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f` +* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f` +* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f` +* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f` + + + + + +Providers +--------- + +.. c:var:: ao_effective_one_e_potential + + + File : :file:`dft_utils_one_e/effective_pot.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) + double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) + + + ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`effective_one_e_potential` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + + + +.. c:var:: ao_effective_one_e_potential_without_kin + + + File : :file:`dft_utils_one_e/effective_pot.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) + double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) + + + ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`effective_one_e_potential` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + + + +.. c:var:: aos_dsr_vc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_dsr_vc_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_dsr_vx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_dsr_vx_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_dvc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_dvc_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_dvx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_dvx_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_sr_vc_alpha_lda_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + + +.. c:var:: aos_sr_vc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_sr_vc_beta_lda_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + + +.. c:var:: aos_sr_vc_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_sr_vx_alpha_lda_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + + +.. c:var:: aos_sr_vx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_sr_vx_beta_lda_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + + +.. c:var:: aos_sr_vx_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: aos_vc_alpha_lda_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_lda` + + +.. c:var:: aos_vc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_vc_beta_lda_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_lda` + + +.. c:var:: aos_vc_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_vx_alpha_lda_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_lda` + + +.. c:var:: aos_vx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: aos_vx_beta_lda_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) + double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) + + + aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_lda` + + +.. c:var:: aos_vx_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: effective_one_e_potential + + + File : :file:`dft_utils_one_e/effective_pot.irp.f` + + .. code:: fortran + + double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) + double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) + + + Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` + + on the |MO| basis + Taking the expectation value does not provide any energy, but + effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to + be used in any WFT calculation. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_mo` + * :c:data:`short_range_hartree_operator` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_effective_one_e_potential` + + +.. c:var:: effective_one_e_potential_without_kin + + + File : :file:`dft_utils_one_e/effective_pot.irp.f` + + .. code:: fortran + + double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) + double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) + + + Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` + + on the |MO| basis + Taking the expectation value does not provide any energy, but + effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to + be used in any WFT calculation. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_mo` + * :c:data:`short_range_hartree_operator` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_effective_one_e_potential` + + +.. c:var:: energy_c + + + File : :file:`dft_utils_one_e/e_xc_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x (N_states) + double precision, allocatable :: energy_c (N_states) + + + correlation and exchange energies general providers. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`exchange_functional` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`shifting_constant` + + +.. c:var:: energy_c_lda + + + File : :file:`dft_utils_one_e/e_xc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x_lda (N_states) + double precision, allocatable :: energy_c_lda (N_states) + + + exchange/correlation energy with the short range LDA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + + +.. c:var:: energy_c_pbe + + + File : :file:`dft_utils_one_e/e_xc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x_pbe (N_states) + double precision, allocatable :: energy_c_pbe (N_states) + + + exchange/correlation energy with the short range PBE functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + + +.. c:var:: energy_sr_c_lda + + + File : :file:`dft_utils_one_e/sr_exc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_sr_x_lda (N_states) + double precision, allocatable :: energy_sr_c_lda (N_states) + + + exchange/correlation energy with the short range LDA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + +.. c:var:: energy_sr_c_pbe + + + File : :file:`dft_utils_one_e/sr_exc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_sr_x_pbe (N_states) + double precision, allocatable :: energy_sr_c_pbe (N_states) + + + exchange/correlation energy with the short range PBE functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + +.. c:var:: energy_sr_x_lda + + + File : :file:`dft_utils_one_e/sr_exc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_sr_x_lda (N_states) + double precision, allocatable :: energy_sr_c_lda (N_states) + + + exchange/correlation energy with the short range LDA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + +.. c:var:: energy_sr_x_pbe + + + File : :file:`dft_utils_one_e/sr_exc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_sr_x_pbe (N_states) + double precision, allocatable :: energy_sr_c_pbe (N_states) + + + exchange/correlation energy with the short range PBE functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + +.. c:var:: energy_x + + + File : :file:`dft_utils_one_e/e_xc_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x (N_states) + double precision, allocatable :: energy_c (N_states) + + + correlation and exchange energies general providers. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`exchange_functional` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`shifting_constant` + + +.. c:var:: energy_x_lda + + + File : :file:`dft_utils_one_e/e_xc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x_lda (N_states) + double precision, allocatable :: energy_c_lda (N_states) + + + exchange/correlation energy with the short range LDA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_alpha_at_r` + + + +.. c:var:: energy_x_pbe + + + File : :file:`dft_utils_one_e/e_xc.irp.f` + + .. code:: fortran + + double precision, allocatable :: energy_x_pbe (N_states) + double precision, allocatable :: energy_c_pbe (N_states) + + + exchange/correlation energy with the short range PBE functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + + +.. c:function:: gga_sr_type_functionals: + + + File : :file:`dft_utils_one_e/utils.irp.f` + + .. code:: fortran + + subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + + + routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mu_erf_dft` + * :c:data:`exchange_functional` + * :c:data:`correlation_functional` + * :c:data:`n_states` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_pbe` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_pbe_sr` + * :c:func:`ex_pbe_sr` + * :c:func:`grad_rho_ab_to_grad_rho_oc` + * :c:func:`rho_ab_to_rho_oc` + * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` + * :c:func:`v_rho_oc_to_v_rho_ab` + + +.. c:function:: gga_type_functionals: + + + File : :file:`dft_utils_one_e/utils.irp.f` + + .. code:: fortran + + subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + + + routine that helps in building the x/c potentials on the AO basis for a GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`exchange_functional` + * :c:data:`correlation_functional` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`energy_x_pbe` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_pbe_sr` + * :c:func:`ex_pbe_sr` + * :c:func:`grad_rho_ab_to_grad_rho_oc` + * :c:func:`rho_ab_to_rho_oc` + * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` + * :c:func:`v_rho_oc_to_v_rho_ab` + + +.. c:var:: grad_aos_dsr_vc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dsr_vc_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dsr_vx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dsr_vx_beta_pbe_w + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`mu_erf_dft` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_sr_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dvc_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dvc_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dvx_alpha_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: grad_aos_dvx_beta_pbe_w + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) + double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) + double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) + + + aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`final_grid_points` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao_pbe` + + +.. c:var:: mu_erf_dft + + + File : :file:`dft_utils_one_e/mu_erf_dft.irp.f` + + .. code:: fortran + + double precision :: mu_erf_dft + + + range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mu_erf` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + + +.. c:var:: potential_c_alpha_ao + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`n_states` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_potential_alpha_xc` + * :c:data:`potential_x_alpha_mo` + + +.. c:var:: potential_c_alpha_ao_lda + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_c_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_c_alpha_mo + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`trace_v_xc` + + +.. c:var:: potential_c_beta_ao + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`n_states` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_potential_alpha_xc` + * :c:data:`potential_x_alpha_mo` + + +.. c:var:: potential_c_beta_ao_lda + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_c_beta_ao_pbe + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_c_beta_mo + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`trace_v_xc` + + +.. c:var:: potential_sr_c_alpha_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range correlation alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_c_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_c_beta_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range correlation alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_c_beta_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_x_alpha_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_x_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_x_beta_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_sr_x_beta_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_x_alpha_ao + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`n_states` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_potential_alpha_xc` + * :c:data:`potential_x_alpha_mo` + + +.. c:var:: potential_x_alpha_ao_lda + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_x_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_x_alpha_mo + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`trace_v_xc` + + +.. c:var:: potential_x_beta_ao + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`correlation_functional` + * :c:data:`exchange_functional` + * :c:data:`n_states` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_pbe` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_potential_alpha_xc` + * :c:data:`potential_x_alpha_mo` + + +.. c:var:: potential_x_beta_ao_lda + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_x_beta_ao_pbe + + + File : :file:`dft_utils_one_e/pot_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_in_r_array` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`potential_x_alpha_ao` + + +.. c:var:: potential_x_beta_mo + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states) + double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states) + + + general providers for the alpha/beta exchange/correlation potentials on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`trace_v_xc` + + +.. c:var:: psi_dft_energy_h_core + + + File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_dft_energy_kinetic (N_states) + double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) + double precision, allocatable :: psi_dft_energy_h_core (N_states) + + + kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + + +.. c:var:: psi_dft_energy_kinetic + + + File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_dft_energy_kinetic (N_states) + double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) + double precision, allocatable :: psi_dft_energy_h_core (N_states) + + + kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + + +.. c:var:: psi_dft_energy_nuclear_elec + + + File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_dft_energy_kinetic (N_states) + double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) + double precision, allocatable :: psi_dft_energy_h_core (N_states) + + + kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + + + +.. c:var:: shifting_constant + + + File : :file:`dft_utils_one_e/shifted_potential.irp.f` + + .. code:: fortran + + double precision, allocatable :: shifting_constant (N_states) + + + shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec + constant to add to the potential in order to obtain the variational energy as + the eigenvalue of the effective long-range Hamiltonian + (see original paper of Levy PRL 113, 113002 (2014), equation (17) ) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_num` + * :c:data:`energy_x` + * :c:data:`n_states` + * :c:data:`short_range_hartree_operator` + * :c:data:`trace_v_xc` + + + +.. c:var:: short_range_hartree + + + File : :file:`dft_utils_one_e/sr_coulomb.irp.f` + + .. code:: fortran + + double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) + double precision, allocatable :: short_range_hartree (N_states) + + + short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` + + short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` + + = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_states` + * :c:data:`one_e_dm_average_mo_for_dft` + * :c:data:`one_e_dm_mo_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`shifting_constant` + * :c:data:`trace_v_xc` + + +.. c:var:: short_range_hartree_operator + + + File : :file:`dft_utils_one_e/sr_coulomb.irp.f` + + .. code:: fortran + + double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) + double precision, allocatable :: short_range_hartree (N_states) + + + short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` + + short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` + + = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_states` + * :c:data:`one_e_dm_average_mo_for_dft` + * :c:data:`one_e_dm_mo_for_dft` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`effective_one_e_potential` + * :c:data:`shifting_constant` + * :c:data:`trace_v_xc` + + +.. c:var:: trace_v_h + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: trace_v_xc (N_states) + double precision, allocatable :: trace_v_h (N_states) + double precision, allocatable :: trace_v_hxc (N_states) + + + Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) + Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) + Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij} + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + * :c:data:`potential_x_alpha_mo` + * :c:data:`short_range_hartree_operator` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`shifting_constant` + + +.. c:var:: trace_v_hxc + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: trace_v_xc (N_states) + double precision, allocatable :: trace_v_h (N_states) + double precision, allocatable :: trace_v_hxc (N_states) + + + Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) + Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) + Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij} + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + * :c:data:`potential_x_alpha_mo` + * :c:data:`short_range_hartree_operator` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`shifting_constant` + + +.. c:var:: trace_v_xc + + + File : :file:`dft_utils_one_e/pot_general.irp.f` + + .. code:: fortran + + double precision, allocatable :: trace_v_xc (N_states) + double precision, allocatable :: trace_v_h (N_states) + double precision, allocatable :: trace_v_hxc (N_states) + + + Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) + Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) + Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij} + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`n_states` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta_for_dft` + * :c:data:`potential_x_alpha_mo` + * :c:data:`short_range_hartree_operator` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`shifting_constant` + + + +Subroutines / functions +----------------------- + +.. c:function:: berf: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + function berf(a) + + + + +.. c:function:: dberfda: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + function dberfda(a) + + + + +.. c:function:: dpol: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function dpol(rs) + + + + +.. c:function:: dpold: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function dpold(rs) + + + + +.. c:function:: dpoldd: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function dpoldd(rs) + + + + +.. c:function:: ec_lda: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_pbe_only` + * :c:func:`ec_pbe_sr` + * :c:data:`energy_x_lda` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ecpw` + + +.. c:function:: ec_lda_sr: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:func:`ec_pbe_only` + * :c:func:`ec_pbe_sr` + * :c:data:`energy_sr_x_lda` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ecorrlr` + * :c:func:`ecpw` + * :c:func:`vcorrlr` + + +.. c:function:: ec_only_lda_sr: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec) + + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ecorrlr` + * :c:func:`ecpw` + + +.. c:function:: ec_pbe_only: + + + File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` + + .. code:: fortran + + subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec) + + + Short-range PBE correlation energy functional for erf interaction + + input : ========== + + mu = range separated parameter + + rhoc, rhoo = total density and spin density + + sigmacc = square of the gradient of the total density + + sigmaco = square of the gradient of the spin density + + sigmaoo = scalar product between the gradient of the total density and the one of the spin density + + output: ========== + + ec = correlation energy + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_lda` + * :c:func:`ec_lda_sr` + + +.. c:function:: ec_pbe_sr: + + + File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` + + .. code:: fortran + + subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) + + + Short-range PBE correlation energy functional for erf interaction + + input : ========== + + mu = range separated parameter + + rhoc, rhoo = total density and spin density + + sigmacc = square of the gradient of the total density + + sigmaco = square of the gradient of the spin density + + sigmaoo = scalar product between the gradient of the total density and the one of the spin density + + output: ========== + + ec = correlation energy + + all variables v** are energy derivatives with respect to components of the density + + vrhoc = derivative with respect to the total density + + vrhoo = derivative with respect to spin density + + vsigmacc = derivative with respect to the square of the gradient of the total density + + vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities + + vsigmaoo = derivative with respect to the square of the gradient of the psin density + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_lda` + * :c:func:`ec_lda_sr` + + +.. c:function:: ecorrlr: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ecorrlr(rs,z,mu,eclr) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_lda_sr` + * :c:func:`ec_only_lda_sr` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ecpw` + + +.. c:function:: ecpw: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_lda` + * :c:func:`ec_lda_sr` + * :c:func:`ec_only_lda_sr` + * :c:func:`ecorrlr` + * :c:func:`vcorrlr` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`gpw` + + +.. c:function:: ex_lda: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x_lda` + + +.. c:function:: ex_lda_sr: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`energy_sr_x_lda` + * :c:func:`ex_pbe_sr` + * :c:func:`ex_pbe_sr_only` + + +.. c:function:: ex_pbe_sr: + + + File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` + + .. code:: fortran + + subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b) + + + mu = range separation parameter + rho_a = density alpha + rho_b = density beta + grd_rho_a_2 = (gradient rho_a)^2 + grd_rho_b_2 = (gradient rho_b)^2 + grd_rho_a_b = (gradient rho_a).(gradient rho_b) + ex = exchange energy density at the density and corresponding gradients of the density + vx_rho_a = d ex / d rho_a + vx_rho_b = d ex / d rho_b + vx_grd_rho_a_2 = d ex / d grd_rho_a_2 + vx_grd_rho_b_2 = d ex / d grd_rho_b_2 + vx_grd_rho_a_b = d ex / d grd_rho_a_b + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ex_lda_sr` + + +.. c:function:: ex_pbe_sr_only: + + + File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` + + .. code:: fortran + + subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex) + + + rho_a = density alpha + rho_b = density beta + grd_rho_a_2 = (gradient rho_a)^2 + grd_rho_b_2 = (gradient rho_b)^2 + grd_rho_a_b = (gradient rho_a).(gradient rho_b) + ex = exchange energy density at point r + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ex_lda_sr` + + +.. c:function:: g0d: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function g0d(rs) + + + + +.. c:function:: g0dd: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function g0dd(rs) + + + + +.. c:function:: g0f: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function g0f(x) + + + + +.. c:function:: gpw: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ecpw` + + +.. c:function:: grad_rho_ab_to_grad_rho_oc: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + +.. c:function:: qrpa: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function Qrpa(x) + + + + +.. c:function:: qrpad: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function Qrpad(x) + + + + +.. c:function:: qrpadd: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + double precision function Qrpadd(x) + + + + +.. c:function:: rho_ab_to_rho_oc: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + +.. c:function:: rho_oc_to_rho_ab: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b) + + + + +.. c:function:: v_grad_rho_oc_to_v_grad_rho_ab: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + +.. c:function:: v_rho_ab_to_v_rho_oc: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c) + + + + +.. c:function:: v_rho_oc_to_v_rho_ab: + + + File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` + + .. code:: fortran + + subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`gga_sr_type_functionals` + * :c:func:`gga_type_functionals` + + +.. c:function:: vcorrlr: + + + File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` + + .. code:: fortran + + subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ec_lda_sr` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ecpw` + diff --git a/docs/source/modules/dressing.rst b/docs/source/modules/dressing.rst new file mode 100644 index 00000000..17695be4 --- /dev/null +++ b/docs/source/modules/dressing.rst @@ -0,0 +1,36 @@ +.. _module_dressing: + +.. program:: dressing + +.. default-role:: option + +========= +dress_zmq +========= + +Module to facilitate the construction of modules using dressed +Hamiltonians, parallelized with |ZeroMQ|. + + + + +EZFIO parameters +---------------- + +.. option:: thresh_dressed_ci + + Threshold on the convergence of the dressed |CI| energy + + Default: 1.e-5 + +.. option:: n_it_max_dressed_ci + + Maximum number of dressed |CI| iterations + + Default: 10 + +.. option:: dress_relative_error + + Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error` + + Default: 0.001 diff --git a/docs/source/modules/electrons.rst b/docs/source/modules/electrons.rst new file mode 100644 index 00000000..17fc993f --- /dev/null +++ b/docs/source/modules/electrons.rst @@ -0,0 +1,114 @@ +.. _module_electrons: + +.. program:: electrons + +.. default-role:: option + +========= +electrons +========= + +Describes the electrons. For the moment, only the number of alpha +and beta electrons are provided by this module. + + +Assumptions +=========== + +* `elec_num` >= 0 +* `elec_alpha_num` >= 0 +* `elec_beta_num` >= 0 +* `elec_alpha_num` >= `elec_beta_num` + + + + + +EZFIO parameters +---------------- + +.. option:: elec_alpha_num + + Numbers of electrons alpha ("up") + + +.. option:: elec_beta_num + + Numbers of electrons beta ("down") + + +.. option:: elec_num + + Numbers total of electrons (alpha + beta) + + Default: = electrons.elec_alpha_num + electrons.elec_beta_num + + +Providers +--------- + +.. c:var:: elec_num + + + File : :file:`electrons/electrons.irp.f` + + .. code:: fortran + + integer :: elec_num + integer, allocatable :: elec_num_tab (2) + + + Numbers of alpha ("up") , beta ("down") and total electrons + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`ezfio_filename` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`pt2_f` + + +.. c:var:: elec_num_tab + + + File : :file:`electrons/electrons.irp.f` + + .. code:: fortran + + integer :: elec_num + integer, allocatable :: elec_num_tab (2) + + + Numbers of alpha ("up") , beta ("down") and total electrons + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`ezfio_filename` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`psi_det_hii` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`pt2_f` + diff --git a/docs/source/modules/ezfio_files.rst b/docs/source/modules/ezfio_files.rst new file mode 100644 index 00000000..a23ade93 --- /dev/null +++ b/docs/source/modules/ezfio_files.rst @@ -0,0 +1,658 @@ +.. _module_ezfio_files: + +.. program:: ezfio_files + +.. default-role:: option + +=========== +ezfio_files +=========== + +This modules essentially contains the name of the |EZFIO| directory in the +:c:data:`ezfio_filename` variable. This is read as the first argument of the +command-line, or as the :envvar:`QP_INPUT` environment variable. + + + + +Providers +--------- + +.. c:var:: ezfio_filename + + + File : :file:`ezfio_files/ezfio.irp.f` + + .. code:: fortran + + character*(128) :: ezfio_filename + + + Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment + variable if it is set, or as the 1st argument of the command line. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_initialized` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`cas_bitmask` + * :c:data:`correlation_energy_ratio_max` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`davidson_sze_max` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_direct_integrals` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`elec_num` + * :c:data:`energy_iterations` + * :c:data:`ezfio_work_dir` + * :c:data:`frozen_orb_scf` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`level_shift` + * :c:data:`max_dim_diis` + * :c:data:`mo_class` + * :c:data:`mo_coef` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_label` + * :c:data:`mo_num` + * :c:data:`mo_occ` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mu_erf` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_print_wf` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`only_expected_s2` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_kl` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`pt2_iterations` + * :c:data:`pt2_max` + * :c:data:`pt2_relative_error` + * :c:data:`read_wf` + * :c:data:`s2_eig` + * :c:data:`scf_algorithm` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_generators` + * :c:data:`used_weight` + + +.. c:var:: ezfio_work_dir + + + File : :file:`ezfio_files/ezfio.irp.f` + + .. code:: fortran + + character*(128) :: ezfio_work_dir + + + EZFIO/work/ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + + + +.. c:var:: output_cpu_time_0 + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + double precision :: output_wall_time_0 + double precision :: output_cpu_time_0 + + + Initial CPU and wall times when printing in the output files + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ci_energy` + * :c:data:`correlation_energy_ratio_max` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`davidson_sze_max` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_direct_integrals` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`energy_iterations` + * :c:data:`frozen_orb_scf` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`level_shift` + * :c:data:`max_dim_diis` + * :c:data:`mo_class` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_threshold` + * :c:data:`mu_erf` + * :c:data:`n_det_generators` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_print_wf` + * :c:data:`n_det_selectors` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`nuclear_repulsion` + * :c:data:`only_expected_s2` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_kl` + * :c:data:`pt2_iterations` + * :c:data:`pt2_max` + * :c:data:`pt2_relative_error` + * :c:data:`read_wf` + * :c:data:`s2_eig` + * :c:data:`scf_algorithm` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_generators` + * :c:data:`used_weight` + + +.. c:var:: output_wall_time_0 + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + double precision :: output_wall_time_0 + double precision :: output_cpu_time_0 + + + Initial CPU and wall times when printing in the output files + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ci_energy` + * :c:data:`correlation_energy_ratio_max` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`davidson_sze_max` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_direct_integrals` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`energy_iterations` + * :c:data:`frozen_orb_scf` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`level_shift` + * :c:data:`max_dim_diis` + * :c:data:`mo_class` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_threshold` + * :c:data:`mu_erf` + * :c:data:`n_det_generators` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_print_wf` + * :c:data:`n_det_selectors` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`nuclear_repulsion` + * :c:data:`only_expected_s2` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_kl` + * :c:data:`pt2_iterations` + * :c:data:`pt2_max` + * :c:data:`pt2_relative_error` + * :c:data:`read_wf` + * :c:data:`s2_eig` + * :c:data:`scf_algorithm` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_generators` + * :c:data:`used_weight` + + + +Subroutines / functions +----------------------- + +.. c:function:: getunitandopen: + + + File : :file:`ezfio_files/get_unit_and_open.irp.f` + + .. code:: fortran + + integer function getUnitAndOpen(f,mode) + + + :f: + file name + + :mode: + 'R' : READ, UNFORMATTED + 'W' : WRITE, UNFORMATTED + 'r' : READ, FORMATTED + 'w' : WRITE, FORMATTED + 'a' : APPEND, FORMATTED + 'x' : READ/WRITE, FORMATTED + + + +.. c:function:: write_bool: + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + subroutine write_bool(iunit,value,label) + + + Write an logical value in output + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + +.. c:function:: write_double: + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + subroutine write_double(iunit,value,label) + + + Write a double precision value in output + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_energy` + * :c:func:`damping_scf` + * :c:func:`davidson_diag_hjj_sjj` + * :c:data:`nuclear_repulsion` + * :c:data:`psi_coef_max` + * :c:data:`pt2_e0_denominator` + * :c:func:`roothaan_hall_scf` + * :c:func:`run_cipsi` + * :c:func:`run_slave_main` + * :c:func:`run_stochastic_cipsi` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + +.. c:function:: write_int: + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + subroutine write_int(iunit,value,label) + + + Write an integer value in output + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:func:`davidson_diag_hjj_sjj` + * :c:data:`inact_bitmask` + * :c:func:`make_s2_eigenfunction` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_det_generators` + * :c:data:`n_det_selectors` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + * :c:data:`nthreads_davidson` + * :c:data:`nthreads_pt2` + * :c:data:`psi_cas` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_size` + * :c:data:`pt2_n_teeth` + * :c:data:`qp_max_mem` + * :c:func:`remove_small_contributions` + * :c:func:`save_wavefunction_general` + * :c:func:`save_wavefunction_specified` + * :c:func:`zmq_pt2` + + +.. c:function:: write_time: + + + File : :file:`ezfio_files/output.irp.f` + + .. code:: fortran + + subroutine write_time(iunit) + + + Write a time stamp in the output for chronological reconstruction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`output_wall_time_0` + * :c:data:`mpi_master` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ci_energy` + * :c:data:`correlation_energy_ratio_max` + * :c:func:`damping_scf` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:func:`davidson_diag_hjj_sjj` + * :c:data:`davidson_sze_max` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_direct_integrals` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`energy_iterations` + * :c:data:`frozen_orb_scf` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`level_shift` + * :c:func:`make_s2_eigenfunction` + * :c:data:`max_dim_diis` + * :c:func:`mo_as_eigvectors_of_mo_matrix` + * :c:func:`mo_as_svd_vectors_of_mo_matrix` + * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` + * :c:data:`mo_class` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_threshold` + * :c:data:`mu_erf` + * :c:data:`n_det_generators` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_print_wf` + * :c:data:`n_det_selectors` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`nuclear_repulsion` + * :c:data:`only_expected_s2` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_kl` + * :c:data:`pt2_iterations` + * :c:data:`pt2_max` + * :c:data:`pt2_relative_error` + * :c:data:`read_wf` + * :c:func:`roothaan_hall_scf` + * :c:data:`s2_eig` + * :c:data:`scf_algorithm` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_generators` + * :c:data:`used_weight` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cpu_time` + * :c:func:`print_memory_usage` + * :c:func:`wall_time` + diff --git a/docs/source/modules/fci.rst b/docs/source/modules/fci.rst new file mode 100644 index 00000000..44c42e0b --- /dev/null +++ b/docs/source/modules/fci.rst @@ -0,0 +1,143 @@ +.. _module_fci: + +.. program:: fci + +.. default-role:: option + +=== +fci +=== + + +|CIPSI| algorithm in the full configuration interaction space. + + +The user point of view +---------------------- + +* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution, +* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO| + database. + + +The main keywords/options for this module are: + +* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`. + +* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops. + +* :option:`determinants n_states` : number of states to consider in the CIPSI calculation. + +* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder. + +.. note:: + For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` + wave functions as a guess. + +* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`. + +.. note:: + For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` + wave functions as a guess. + +* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity. + + + +The programmer point of view +---------------------------- + +This module have been created with the :ref:`cipsi` module. + +.. seealso:: + + The documentation of the :ref:`cipsi` module. + + + + + +EZFIO parameters +---------------- + +.. option:: energy + + Calculated Selected |FCI| energy + + +.. option:: energy_pt2 + + Calculated |FCI| energy + |PT2| + + + +Programs +-------- + + * :ref:`fci` + * :ref:`pt2` + +Providers +--------- + +.. c:var:: nthreads_pt2 + + + File : :file:`fci/environment.irp.f` + + .. code:: fortran + + integer :: nthreads_pt2 + + + Number of threads for Davidson + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`nproc` + + + + +Subroutines / functions +----------------------- + +.. c:function:: save_energy: + + + File : :file:`fci/save_energy.irp.f` + + .. code:: fortran + + subroutine save_energy(E,pt2) + + + Saves the energy in |EZFIO|. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_fci_energy` + * :c:func:`ezfio_set_fci_energy_pt2` + diff --git a/docs/source/modules/generators_cas.rst b/docs/source/modules/generators_cas.rst new file mode 100644 index 00000000..e4452aca --- /dev/null +++ b/docs/source/modules/generators_cas.rst @@ -0,0 +1,19 @@ +.. _module_generators_cas: + +.. program:: generators_cas + +.. default-role:: option + +============== +generators_cas +============== + +Module defining the generator determinants as those belonging to a |CAS|. +The |MOs| belonging to the |CAS| are those which were set as active with +the :ref:`qp_set_mo_class` command. + +This module is intended to be included in the :file:`NEED` file to define +the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance). + + + diff --git a/docs/source/modules/generators_full.rst b/docs/source/modules/generators_full.rst new file mode 100644 index 00000000..3af33dde --- /dev/null +++ b/docs/source/modules/generators_full.rst @@ -0,0 +1,295 @@ +.. _module_generators_full: + +.. program:: generators_full + +.. default-role:: option + +=============== +generators_full +=============== + +Module defining the generator determinants as all the determinants of the +variational space. + +This module is intended to be included in the :file:`NEED` file to define +a full set of generators. + + + +Providers +--------- + +.. c:var:: degree_max_generators + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer :: degree_max_generators + + + Max degree of excitation (respect to HF) of the generators + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`hf_bitmask` + * :c:data:`n_det_generators` + * :c:data:`n_int` + * :c:data:`psi_det_generators` + + + +.. c:var:: n_det_generators + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer :: n_det_generators + + + For Single reference wave functions, the number of generators is 1 : the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`output_wall_time_0` + * :c:data:`psi_det_sorted` + * :c:data:`threshold_generators` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`degree_max_generators` + * :c:data:`n_det_selectors` + * :c:data:`pt2_f` + * :c:data:`pt2_j` + * :c:data:`pt2_n_tasks` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_u` + * :c:data:`pt2_w` + + +.. c:var:: psi_coef_generators + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`degree_max_generators` + + +.. c:var:: psi_coef_sorted_gen + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states) + integer, allocatable :: psi_det_sorted_gen_order (psi_det_size) + + + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_f` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_w` + + +.. c:var:: psi_det_generators + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`degree_max_generators` + + +.. c:var:: psi_det_sorted_gen + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states) + integer, allocatable :: psi_det_sorted_gen_order (psi_det_size) + + + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_f` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_w` + + +.. c:var:: psi_det_sorted_gen_order + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states) + integer, allocatable :: psi_det_sorted_gen_order (psi_det_size) + + + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_f` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_w` + + +.. c:var:: select_max + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + double precision, allocatable :: select_max (size_select_max) + + + Memo to skip useless selectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`size_select_max` + + + +.. c:var:: size_select_max + + + File : :file:`generators_full/generators.irp.f` + + .. code:: fortran + + integer :: size_select_max + + + Size of the select_max array + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`select_max` + diff --git a/docs/source/modules/hartree_fock.rst b/docs/source/modules/hartree_fock.rst new file mode 100644 index 00000000..37939090 --- /dev/null +++ b/docs/source/modules/hartree_fock.rst @@ -0,0 +1,423 @@ +.. _module_hartree_fock: + +.. program:: hartree_fock + +.. default-role:: option + +============ +hartree_fock +============ + + +The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure. +It performs the following actions: + +#. Compute/Read all the one- and two-electron integrals, and store them in memory + +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations + +The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f` +For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. +The main are: + +# :option:`scf_utils thresh_scf` + +# :option:`scf_utils level_shift` + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + + + + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + + + + +EZFIO parameters +---------------- + +.. option:: energy + + Energy HF + + + +Programs +-------- + + * :ref:`scf` + +Providers +--------- + +.. c:var:: ao_two_e_integral_alpha + + + File : :file:`hartree_fock/fock_matrix_hf.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num) + double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num) + + + Alpha Fock matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_coord` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`hf_energy` + + +.. c:var:: ao_two_e_integral_beta + + + File : :file:`hartree_fock/fock_matrix_hf.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num) + double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num) + + + Alpha Fock matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`n_pt_max_integrals` + * :c:data:`nucl_coord` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`hf_energy` + + +.. c:var:: extra_e_contrib_density + + + File : :file:`hartree_fock/hf_energy.irp.f` + + .. code:: fortran + + double precision :: extra_e_contrib_density + + + Extra contribution to the SCF energy coming from the density. + + For a Hartree-Fock calculation: extra_e_contrib_density = 0 + + For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`scf_energy` + + +.. c:var:: fock_matrix_ao_alpha + + + File : :file:`hartree_fock/fock_matrix_hf.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num) + double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num) + + + Alpha Fock matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`scf_energy` + + +.. c:var:: fock_matrix_ao_beta + + + File : :file:`hartree_fock/fock_matrix_hf.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num) + double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num) + + + Alpha Fock matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`scf_energy` + + +.. c:var:: hf_energy + + + File : :file:`hartree_fock/hf_energy.irp.f` + + .. code:: fortran + + double precision :: hf_energy + double precision :: hf_two_electron_energy + double precision :: hf_one_electron_energy + + + Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + + +.. c:var:: hf_one_electron_energy + + + File : :file:`hartree_fock/hf_energy.irp.f` + + .. code:: fortran + + double precision :: hf_energy + double precision :: hf_two_electron_energy + double precision :: hf_one_electron_energy + + + Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + + +.. c:var:: hf_two_electron_energy + + + File : :file:`hartree_fock/hf_energy.irp.f` + + .. code:: fortran + + double precision :: hf_energy + double precision :: hf_two_electron_energy + double precision :: hf_one_electron_energy + + + Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + + + +Subroutines / functions +----------------------- + +.. c:function:: create_guess: + + + File : :file:`hartree_fock/scf.irp.f` + + Create a MO guess if no MOs are present in the EZFIO directory + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mo_coef` + * :c:data:`mo_guess_type` + * :c:data:`mo_one_e_integrals` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`mo_label` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_has_mo_basis_mo_coef` + * :c:func:`huckel_guess` + * :c:func:`mo_as_eigvectors_of_mo_matrix` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`mo_label` + + +.. c:function:: run: + + + File : :file:`hartree_fock/scf.irp.f` + + Run SCF calculation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`scf_energy` + * :c:data:`mo_label` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`pt2` + * :c:func:`scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_hartree_fock_energy` + * :c:func:`roothaan_hall_scf` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`mo_coef` + diff --git a/docs/source/modules/iterations.rst b/docs/source/modules/iterations.rst new file mode 100644 index 00000000..5ead7f49 --- /dev/null +++ b/docs/source/modules/iterations.rst @@ -0,0 +1,199 @@ +.. _module_iterations: + +.. program:: iterations + +.. default-role:: option + +========== +iterations +========== + +Module which saves the computed energies for an extrapolation to +the |FCI| limit. + + + +EZFIO parameters +---------------- + +.. option:: n_iter + + Number of saved iterations + + Default: 1 + +.. option:: n_det_iterations + + Number of determinants at each iteration + + +.. option:: energy_iterations + + The variational energy at each iteration + + +.. option:: pt2_iterations + + The |PT2| correction at each iteration + + + +Providers +--------- + +.. c:var:: extrapolated_energy + + + File : :file:`iterations/iterations.irp.f` + + .. code:: fortran + + double precision, allocatable :: extrapolated_energy (N_iter,N_states) + + + Extrapolated energy, using E_var = f(PT2) where PT2=0 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_iterations` + * :c:data:`n_det` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`pt2_iterations` + + + +.. c:var:: n_iter + + + File : :file:`iterations/io.irp.f` + + .. code:: fortran + + integer :: n_iter + + + number of iterations + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`n_states` + * :c:data:`output_wall_time_0` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extrapolated_energy` + + + +Subroutines / functions +----------------------- + +.. c:function:: print_extrapolated_energy: + + + File : :file:`iterations/print_extrapolation.irp.f` + + Print the extrapolated energy in the output + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`extrapolated_energy` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`pt2_iterations` + * :c:data:`n_iter` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + +.. c:function:: print_summary: + + + File : :file:`iterations/print_summary.irp.f` + + .. code:: fortran + + subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_) + + + Print the extrapolated energy in the output + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`do_pt2` + * :c:data:`s2_eig` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + +.. c:function:: save_iterations: + + + File : :file:`iterations/iterations.irp.f` + + .. code:: fortran + + subroutine save_iterations(e_, pt2_,n_) + + + Update the energy in the EZFIO file. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_iter` + * :c:data:`energy_iterations` + * :c:data:`n_states` + * :c:data:`pt2_iterations` + * :c:data:`n_det_iterations` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_stochastic_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_iterations_energy_iterations` + * :c:func:`ezfio_set_iterations_n_det_iterations` + * :c:func:`ezfio_set_iterations_n_iter` + * :c:func:`ezfio_set_iterations_pt2_iterations` + diff --git a/docs/source/modules/kohn_sham.rst b/docs/source/modules/kohn_sham.rst new file mode 100644 index 00000000..955a25b7 --- /dev/null +++ b/docs/source/modules/kohn_sham.rst @@ -0,0 +1,101 @@ +.. _module_kohn_sham: + +.. program:: kohn_sham + +.. default-role:: option + +========= +kohn_sham +========= + + +The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. +It performs the following actions: + +#. Compute/Read all the one- and two-electron integrals, and store them in memory +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations + +The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f` +For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. +The main are: + +#. :option:`scf_utils thresh_scf` +#. :option:`scf_utils level_shift` + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + + + + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + + + + +Programs +-------- + + * :ref:`ks_scf` + +Providers +--------- + +.. c:var:: ks_energy + + + File : :file:`ks_enery.irp.f` + + .. code:: fortran + + double precision :: ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + + +Subroutines / functions +----------------------- diff --git a/docs/source/modules/kohn_sham_rs.rst b/docs/source/modules/kohn_sham_rs.rst new file mode 100644 index 00000000..e0b485b9 --- /dev/null +++ b/docs/source/modules/kohn_sham_rs.rst @@ -0,0 +1,463 @@ +.. _module_kohn_sham_rs: + +.. program:: kohn_sham_rs + +.. default-role:: option + +============ +kohn_sham_rs +============ + + +The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange. +The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals. + +The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. +It performs the following actions: + +#. Compute/Read all the one- and two-electron integrals, and store them in memory +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations + +The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f` +For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. +The main are: +# :option:`scf_utils thresh_scf` +# :option:`scf_utils level_shift` + + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + + + + +EZFIO parameters +---------------- + +.. option:: energy + + Energy range separated hybrid + + + +Programs +-------- + + * :ref:`rs_ks_scf` + +Providers +--------- + +.. c:var:: ao_potential_alpha_xc + + + File : :file:`pot_functionals.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`rs_ks_energy` + + +.. c:var:: ao_potential_beta_xc + + + File : :file:`pot_functionals.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`potential_x_alpha_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`rs_ks_energy` + + +.. c:var:: e_correlation_dft + + + File : :file:`pot_functionals.irp.f` + + .. code:: fortran + + double precision :: e_correlation_dft + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + * :c:data:`rs_ks_energy` + + +.. c:var:: e_exchange_dft + + + File : :file:`pot_functionals.irp.f` + + .. code:: fortran + + double precision :: e_exchange_dft + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`energy_x` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + * :c:data:`rs_ks_energy` + + +.. c:var:: fock_matrix_alpha_no_xc_ao + + + File : :file:`fock_matrix_rs_ks.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + + Mono electronic an Coulomb matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + + +.. c:var:: fock_matrix_beta_no_xc_ao + + + File : :file:`fock_matrix_rs_ks.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + + Mono electronic an Coulomb matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_two_e_integral_alpha` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + + +.. c:var:: fock_matrix_energy + + + File : :file:`rs_ks_energy.irp.f` + + .. code:: fortran + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + +.. c:var:: one_e_energy + + + File : :file:`rs_ks_energy.irp.f` + + .. code:: fortran + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + +.. c:var:: rs_ks_energy + + + File : :file:`rs_ks_energy.irp.f` + + .. code:: fortran + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + +.. c:var:: trace_potential_xc + + + File : :file:`rs_ks_energy.irp.f` + + .. code:: fortran + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + +.. c:var:: two_e_energy + + + File : :file:`rs_ks_energy.irp.f` + + .. code:: fortran + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`extra_e_contrib_density` + + + +Subroutines / functions +----------------------- + +.. c:function:: check_coherence_functional: + + + File : :file:`rs_ks_scf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`exchange_functional` + * :c:data:`correlation_functional` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`rs_ks_scf` + diff --git a/docs/source/modules/mo_basis.rst b/docs/source/modules/mo_basis.rst new file mode 100644 index 00000000..f3cb6ef7 --- /dev/null +++ b/docs/source/modules/mo_basis.rst @@ -0,0 +1,803 @@ +.. _module_mo_basis: + +.. program:: mo_basis + +.. default-role:: option + +======== +mo_basis +======== + +Molecular orbitals are expressed as + +.. math:: + + \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) + + +where :math:`\chi_k` are *normalized* atomic basis functions. + +The current set of |MOs| has a label `mo_label`. +When the orbitals are modified, the label should also be updated to keep +everything consistent. + +When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database +is copied in the :file:`save` directory, named by the current `mo_label`. All +this is done with the script named :file:`save_current_mos.sh` in the +:file:`$QP_ROOT/scripts` directory. + + + + + + +EZFIO parameters +---------------- + +.. option:: mo_num + + Total number of |MOs| + + +.. option:: mo_coef + + Coefficient of the i-th |AO| on the j-th |MO| + + +.. option:: mo_label + + Label characterizing the MOS (Local, Canonical, Natural, *etc*) + + +.. option:: mo_occ + + |MO| occupation numbers + + +.. option:: mo_class + + [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` + + +.. option:: ao_md5 + + MD5 checksum characterizing the |AO| basis set. + + + +Providers +--------- + +.. c:var:: mo_coef + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_coef (ao_num,mo_num) + + + Molecular orbital coefficients on |AO| basis set + + mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo + + mo_label : Label characterizing the MOS (local, canonical, natural, etc) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ezfio_filename` + * :c:data:`mo_num` + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`fps_spf_matrix_mo` + * :c:data:`mo_coef_in_ao_ortho_basis` + * :c:data:`mo_coef_transp` + * :c:data:`mo_dipole_x` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_integrals_n_e_per_atom` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_overlap` + * :c:data:`mo_pseudo_integrals` + * :c:data:`mo_spread_x` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`one_e_dm_ao_alpha` + * :c:data:`one_e_spin_density_ao` + * :c:data:`psi_det` + * :c:data:`s_mo_coef` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + +.. c:var:: mo_coef_begin_iteration + + + File : :file:`mo_basis/track_orb.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num) + + + Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration + + Usefull to track some orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + + + +.. c:var:: mo_coef_in_ao_ortho_basis + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num) + + + |MO| coefficients in orthogonalized |AO| basis + + :math:`C^{-1}.C_{mo}` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef_inv` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_coef_transp + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_coef_transp (mo_num,ao_num) + + + |MO| coefficients on |AO| basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_vv_from_ao` + + +.. c:var:: mo_label + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + character*(64) :: mo_label + + + |MO| coefficients on |AO| basis set + + mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO| + + mo_label : Label characterizing the |MOs| (local, canonical, natural, etc) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det` + * :c:data:`psi_coef` + * :c:data:`psi_det` + + +.. c:var:: mo_num + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + integer :: mo_num + + + Number of MOs + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_nucl_elec_integrals` + * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_ao` + * :c:data:`fock_matrix_mo` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`fps_spf_matrix_mo` + * :c:data:`full_ijkl_bitmask` + * :c:data:`int_erf_3_index` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`list_core_inact` + * :c:data:`list_core_inact_act` + * :c:data:`list_inact` + * :c:data:`mo_class` + * :c:data:`mo_coef` + * :c:data:`mo_coef_begin_iteration` + * :c:data:`mo_coef_in_ao_ortho_basis` + * :c:data:`mo_coef_transp` + * :c:data:`mo_dipole_x` + * :c:data:`mo_energy_expval` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_map` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_integrals_n_e_per_atom` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_occ` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_overlap` + * :c:data:`mo_pseudo_integrals` + * :c:data:`mo_spread_x` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`n_int` + * :c:data:`one_e_dm_ao_alpha` + * :c:data:`one_e_dm_dagger_mo_spin_index` + * :c:data:`one_e_dm_mo` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`one_e_dm_mo_alpha_average` + * :c:data:`one_e_dm_mo_diff` + * :c:data:`one_e_dm_mo_spin_index` + * :c:data:`one_e_spin_density_ao` + * :c:data:`one_e_spin_density_mo` + * :c:data:`psi_energy_h_core` + * :c:data:`s_mo_coef` + * :c:data:`singles_alpha_csc_idx` + * :c:data:`singles_beta_csc_idx` + + +.. c:var:: mo_occ + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_occ (mo_num) + + + |MO| occupation numbers + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`ezfio_filename` + * :c:data:`mo_num` + * :c:data:`mpi_master` + + + + +Subroutines / functions +----------------------- + +.. c:function:: ao_ortho_cano_to_ao: + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA) + + + Transform A from the |AO| basis to the orthogonal |AO| basis + + $C^{-1}.A_{ao}.C^{\dagger-1}$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef_inv` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + + +.. c:function:: ao_to_mo: + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo) + + + Transform A from the |AO| basis to the |MO| basis + + $C^\dagger.A_{ao}.C$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`fps_spf_matrix_mo` + * :c:data:`mo_dipole_x` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_integrals_n_e_per_atom` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_pseudo_integrals` + * :c:data:`mo_spread_x` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + + +.. c:function:: give_all_mos_and_grad_and_lapl_at_r: + + + File : :file:`mo_basis/mos_in_r.irp.f` + + .. code:: fortran + + subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_all_aos_and_grad_and_lapl_at_r` + + +.. c:function:: give_all_mos_and_grad_at_r: + + + File : :file:`mo_basis/mos_in_r.irp.f` + + .. code:: fortran + + subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_all_aos_and_grad_at_r` + + +.. c:function:: give_all_mos_at_r: + + + File : :file:`mo_basis/mos_in_r.irp.f` + + .. code:: fortran + + subroutine give_all_mos_at_r(r,mos_array) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef_transp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemv` + * :c:func:`give_all_aos_at_r` + + +.. c:function:: initialize_mo_coef_begin_iteration: + + + File : :file:`mo_basis/track_orb.irp.f` + + + Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef_begin_iteration` + * :c:data:`mo_coef` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`damping_scf` + * :c:func:`roothaan_hall_scf` + + +.. c:function:: mix_mo_jk: + + + File : :file:`mo_basis/mos.irp.f` + + .. code:: fortran + + subroutine mix_mo_jk(j,k) + + + Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are + + * $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$ + + * $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$ + + by convention, the '+' |MO| is in the lowest index (min(j,k)) + by convention, the '-' |MO| is in the highest index (max(j,k)) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_coef` + + +.. c:function:: mo_as_eigvectors_of_mo_matrix: + + + File : :file:`mo_basis/utils.irp.f` + + .. code:: fortran + + subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_label` + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`create_guess` + * :c:func:`damping_scf` + * :c:func:`hcore_guess` + * :c:func:`roothaan_hall_scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`lapack_diag` + * :c:func:`write_time` + + +.. c:function:: mo_as_svd_vectors_of_mo_matrix: + + + File : :file:`mo_basis/utils.irp.f` + + .. code:: fortran + + subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_label` + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`svd` + * :c:func:`write_time` + + +.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig: + + + File : :file:`mo_basis/utils.irp.f` + + .. code:: fortran + + subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_label` + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`set_natural_mos` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`svd` + * :c:func:`write_time` + + +.. c:function:: reorder_core_orb: + + + File : :file:`mo_basis/track_orb.irp.f` + + routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`core_bitmask` + * :c:data:`mo_num` + * :c:data:`ao_overlap` + * :c:data:`list_core` + * :c:data:`ao_num` + * :c:data:`mo_coef_begin_iteration` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`damping_scf` + * :c:func:`roothaan_hall_scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dsort` + + +.. c:function:: save_mos: + + + File : :file:`mo_basis/utils.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + * :c:data:`ao_md5` + * :c:data:`ezfio_filename` + * :c:data:`mo_num` + * :c:data:`mo_coef` + * :c:data:`ao_num` + * :c:data:`mo_label` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`damping_scf` + * :c:func:`hcore_guess` + * :c:func:`huckel_guess` + * :c:func:`roothaan_hall_scf` + * :c:func:`save_natural_mos` + * :c:func:`save_ortho_mos` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_mo_basis_ao_md5` + * :c:func:`ezfio_set_mo_basis_mo_coef` + * :c:func:`ezfio_set_mo_basis_mo_label` + * :c:func:`ezfio_set_mo_basis_mo_num` + * :c:func:`ezfio_set_mo_basis_mo_occ` + * :c:func:`system` + + +.. c:function:: save_mos_truncated: + + + File : :file:`mo_basis/utils.irp.f` + + .. code:: fortran + + subroutine save_mos_truncated(n) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + * :c:data:`ao_md5` + * :c:data:`ezfio_filename` + * :c:data:`mo_coef` + * :c:data:`ao_num` + * :c:data:`mo_label` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_mo_basis_ao_md5` + * :c:func:`ezfio_set_mo_basis_mo_coef` + * :c:func:`ezfio_set_mo_basis_mo_label` + * :c:func:`ezfio_set_mo_basis_mo_num` + * :c:func:`ezfio_set_mo_basis_mo_occ` + * :c:func:`system` + diff --git a/docs/source/modules/mo_guess.rst b/docs/source/modules/mo_guess.rst new file mode 100644 index 00000000..e6bceeff --- /dev/null +++ b/docs/source/modules/mo_guess.rst @@ -0,0 +1,155 @@ +.. _module_mo_guess: + +.. program:: mo_guess + +.. default-role:: option + +======== +mo_guess +======== + +Guess for |MOs|. + + + + +Providers +--------- + +.. c:var:: ao_ortho_canonical_nucl_elec_integrals + + + File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_num` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`mo_num` + + + +.. c:var:: ao_ortho_lowdin_coef + + + File : :file:`mo_guess/mo_ortho_lowdin.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num) + + + matrix of the coefficients of the mos generated by the + orthonormalization by the S^{-1/2} canonical transformation of the aos + ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` + * :c:data:`ao_ortho_lowdin_overlap` + + +.. c:var:: ao_ortho_lowdin_nucl_elec_integrals + + + File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_num` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`mo_num` + + + +.. c:var:: ao_ortho_lowdin_overlap + + + File : :file:`mo_guess/mo_ortho_lowdin.irp.f` + + .. code:: fortran + + double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num) + + + overlap matrix of the ao_ortho_lowdin + supposed to be the Identity + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_overlap` + + + + +Subroutines / functions +----------------------- + +.. c:function:: hcore_guess: + + + File : :file:`mo_guess/h_core_guess_routine.irp.f` + + Produce `H_core` MO orbital + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_label` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`mo_as_eigvectors_of_mo_matrix` + * :c:func:`save_mos` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_label` + diff --git a/docs/source/modules/mo_one_e_ints.rst b/docs/source/modules/mo_one_e_ints.rst new file mode 100644 index 00000000..ec2991da --- /dev/null +++ b/docs/source/modules/mo_one_e_ints.rst @@ -0,0 +1,566 @@ +.. _module_mo_one_e_ints: + +.. program:: mo_one_e_ints + +.. default-role:: option + +================== +mo_one_e_integrals +================== + +All the one-electron integrals in |MO| basis are defined here. + +The most important providers for usual quantum-chemistry calculation are: + +* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`) +* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`) +* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`) + +Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`. + + + +EZFIO parameters +---------------- + +.. option:: mo_integrals_e_n + + Nucleus-electron integrals in |MO| basis set + + +.. option:: io_mo_integrals_e_n + + Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: mo_integrals_kinetic + + Kinetic energy integrals in |MO| basis set + + +.. option:: io_mo_integrals_kinetic + + Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: mo_integrals_pseudo + + Pseudopotential integrals in |MO| basis set + + +.. option:: io_mo_integrals_pseudo + + Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: mo_one_e_integrals + + One-electron integrals in |MO| basis set + + +.. option:: io_mo_one_e_integrals + + Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] + + Default: None + + +Providers +--------- + +.. c:var:: mo_dipole_x + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_dipole_x (mo_num,mo_num) + double precision, allocatable :: mo_dipole_y (mo_num,mo_num) + double precision, allocatable :: mo_dipole_z (mo_num,mo_num) + + + array of the integrals of MO_i * x MO_j + array of the integrals of MO_i * y MO_j + array of the integrals of MO_i * z MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_dipole_x` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_dipole_y + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_dipole_x (mo_num,mo_num) + double precision, allocatable :: mo_dipole_y (mo_num,mo_num) + double precision, allocatable :: mo_dipole_z (mo_num,mo_num) + + + array of the integrals of MO_i * x MO_j + array of the integrals of MO_i * y MO_j + array of the integrals of MO_i * z MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_dipole_x` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_dipole_z + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_dipole_x (mo_num,mo_num) + double precision, allocatable :: mo_dipole_y (mo_num,mo_num) + double precision, allocatable :: mo_dipole_z (mo_num,mo_num) + + + array of the integrals of MO_i * x MO_j + array of the integrals of MO_i * y MO_j + array of the integrals of MO_i * z MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_dipole_x` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_integrals_n_e + + + File : :file:`mo_one_e_ints/pot_mo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num) + + + Nucleus-electron interaction on the |MO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`read_mo_integrals_e_n` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_integrals_n_e_per_atom + + + File : :file:`mo_one_e_ints/pot_mo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num) + + + mo_integrals_n_e_per_atom(i,j,k) = + :math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` . + where R_k is the coordinate of the k-th nucleus. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`nucl_num` + + + +.. c:var:: mo_kinetic_integrals + + + File : :file:`mo_one_e_ints/kin_mo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num) + + + Kinetic energy integrals in the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_kinetic_integrals` + * :c:data:`ao_num` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`read_mo_integrals_kinetic` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_one_e_integrals + + + File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num) + + + array of the mono electronic hamiltonian on the MOs basis : + sum of the kinetic and nuclear electronic potential (and pseudo potential if needed) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`do_pseudo` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`mo_pseudo_integrals` + * :c:data:`read_mo_one_e_integrals` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`psi_energy_h_core` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_overlap + + + File : :file:`mo_one_e_ints/mo_overlap.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_overlap (mo_num,mo_num) + + + Provider to check that the MOs are indeed orthonormal. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_pseudo_integrals + + + File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num) + + + Pseudopotential integrals in |MO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_pseudo_integrals` + * :c:data:`do_pseudo` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`read_mo_integrals_pseudo` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_one_e_integrals` + + +.. c:var:: mo_spread_x + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_spread_x (mo_num,mo_num) + double precision, allocatable :: mo_spread_y (mo_num,mo_num) + double precision, allocatable :: mo_spread_z (mo_num,mo_num) + + + array of the integrals of MO_i * x^2 MO_j + array of the integrals of MO_i * y^2 MO_j + array of the integrals of MO_i * z^2 MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_spread_x` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_spread_y + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_spread_x (mo_num,mo_num) + double precision, allocatable :: mo_spread_y (mo_num,mo_num) + double precision, allocatable :: mo_spread_z (mo_num,mo_num) + + + array of the integrals of MO_i * x^2 MO_j + array of the integrals of MO_i * y^2 MO_j + array of the integrals of MO_i * z^2 MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_spread_x` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: mo_spread_z + + + File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_spread_x (mo_num,mo_num) + double precision, allocatable :: mo_spread_y (mo_num,mo_num) + double precision, allocatable :: mo_spread_z (mo_num,mo_num) + + + array of the integrals of MO_i * x^2 MO_j + array of the integrals of MO_i * y^2 MO_j + array of the integrals of MO_i * z^2 MO_j + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_spread_x` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: s_mo_coef + + + File : :file:`mo_one_e_ints/ao_to_mo.irp.f` + + .. code:: fortran + + double precision, allocatable :: s_mo_coef (ao_num,mo_num) + + + Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao` + + + +Subroutines / functions +----------------------- + +.. c:function:: mo_to_ao: + + + File : :file:`mo_one_e_ints/ao_to_mo.irp.f` + + .. code:: fortran + + subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao) + + + Transform A from the MO basis to the AO basis + + $(S.C).A_{mo}.(S.C)^\dagger$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`s_mo_coef` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + + +.. c:function:: mo_to_ao_no_overlap: + + + File : :file:`mo_one_e_ints/ao_to_mo.irp.f` + + .. code:: fortran + + subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao) + + + $C.A_{mo}.C^\dagger$ + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + + +.. c:function:: orthonormalize_mos: + + + File : :file:`mo_one_e_ints/orthonormalize.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_label` + * :c:data:`ao_num` + * :c:data:`mo_overlap` + * :c:data:`mo_num` + * :c:data:`mo_coef` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_ortho_mos` + * :c:func:`scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ortho_lowdin` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_label` + diff --git a/docs/source/modules/mo_two_e_erf_ints.rst b/docs/source/modules/mo_two_e_erf_ints.rst new file mode 100644 index 00000000..0d472ef7 --- /dev/null +++ b/docs/source/modules/mo_two_e_erf_ints.rst @@ -0,0 +1,982 @@ +.. _module_mo_two_e_erf_ints: + +.. program:: mo_two_e_erf_ints + +.. default-role:: option + +====================== +mo_two_e_erf_ints +====================== + +Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`Utils/map_module.f90`. + +The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`. + +To fetch an |MO| integral, use +`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)` + +The conventions are: + +* For |MO| integrals : = <12|12> + +Be aware that it might not be the same conventions for |MO| and |AO| integrals. + + + + + +EZFIO parameters +---------------- + +.. option:: io_mo_two_e_integrals_erf + + Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ] + + Default: None + + +Providers +--------- + +.. c:var:: core_energy_erf + + + File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f` + + .. code:: fortran + + double precision :: core_energy_erf + + + energy from the core : contains all core-core contributionswith the erf interaction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`list_core` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`nuclear_repulsion` + + + +.. c:var:: core_fock_operator_erf + + + File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: core_fock_operator_erf (mo_num,mo_num) + + + this is the contribution to the Fock operator from the core electrons with the erf interaction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`n_act_orb` + + + +.. c:function:: insert_into_mo_integrals_erf_map: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine insert_into_mo_integrals_erf_map(n_integrals, & + buffer_i, buffer_values, thr) + + + Create new entry into |MO| map, or accumulate in an existing entry + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_update` + + +.. c:var:: int_erf_3_index + + + File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f` + + .. code:: fortran + + double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num) + double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num) + + + int_erf_3_index(i,j) = = (ii|jj) with the erf interaction + + int_erf_3_index_exc(i,j) = = (ij|ij) with the erf interaction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + + + +.. c:var:: int_erf_3_index_exc + + + File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f` + + .. code:: fortran + + double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num) + double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num) + + + int_erf_3_index(i,j) = = (ii|jj) with the erf interaction + + int_erf_3_index_exc(i,j) = = (ij|ij) with the erf interaction + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + + + +.. c:var:: mo_integrals_erf_cache + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64) + + + Cache of |MO| integrals for fast access + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_two_e_integrals_erf_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator_erf` + * :c:data:`int_erf_3_index` + * :c:data:`mo_two_e_int_erf_jj` + + +.. c:var:: mo_integrals_erf_cache_max + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer :: mo_integrals_erf_cache_min + integer :: mo_integrals_erf_cache_max + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator_erf` + * :c:data:`int_erf_3_index` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_two_e_int_erf_jj` + + +.. c:var:: mo_integrals_erf_cache_min + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer :: mo_integrals_erf_cache_min + integer :: mo_integrals_erf_cache_max + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator_erf` + * :c:data:`int_erf_3_index` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_two_e_int_erf_jj` + + +.. c:var:: mo_integrals_erf_map + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + type(map_type) :: mo_integrals_erf_map + + + |MO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator_erf` + * :c:data:`int_erf_3_index` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`mo_two_e_integrals_erf_in_map` + + +.. c:var:: mo_two_e_int_erf_jj + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy_erf` + + +.. c:var:: mo_two_e_int_erf_jj_anti + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy_erf` + + +.. c:var:: mo_two_e_int_erf_jj_anti_from_ao + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_int_erf_jj_exchange + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_erf_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy_erf` + + +.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_int_erf_jj_from_ao + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_erf_in_map + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + logical :: mo_two_e_integrals_erf_in_map + + + If True, the map of MO two-electron integrals is provided + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`ezfio_filename` + * :c:data:`full_ijkl_bitmask_4` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_num` + * :c:data:`n_int` + * :c:data:`read_mo_two_e_integrals_erf` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_fock_operator_erf` + * :c:data:`int_erf_3_index` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_two_e_int_erf_jj` + + + +Subroutines / functions +----------------------- + +.. c:function:: add_integrals_to_map_erf: + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + subroutine add_integrals_to_map_erf(mask_ijkl) + + + Adds integrals to tha MO map according to some bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_coef_transp` + * :c:data:`ao_num` + * :c:data:`n_int` + * :c:data:`mo_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`mo_integrals_erf_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + * :c:func:`bitstring_to_str` + * :c:func:`cpu_time` + * :c:func:`get_ao_two_e_integrals_erf` + * :c:func:`insert_into_mo_integrals_erf_map` + * :c:func:`map_merge` + * :c:func:`mo_two_e_integrals_index` + * :c:func:`wall_time` + + +.. c:function:: clear_mo_erf_map: + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + Frees the memory of the MO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_deinit` + + +.. c:function:: get_mo_erf_map_size: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer*8 function get_mo_erf_map_size() + + + Returns the number of elements in the |MO| map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + + +.. c:function:: get_mo_two_e_integral_erf: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + double precision function get_mo_two_e_integral_erf(i,j,k,l,map) + + + Returns one integral $\langle ij|kl \rangle$ in the |MO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_erf: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map) + + + Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all + i for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_erf_coulomb_ii: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map) + + + Returns multiple integrals $\langle ki|li \rangle$ + + k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_erf_exch_ii: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map) + + + Returns multiple integrals $\langle ki|il \rangle$ + + $\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1) + for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_erf_i1j1: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map) + + + Returns multiple integrals $\langle ik|jl \rangle$ in the |MO| basis, all + $\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)$ + i, j for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i2radix_sort` + * :c:func:`i8radix_sort` + * :c:func:`iradix_sort` + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_erf_ij: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map) + + + Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all + $\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)$ + i, j for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i2radix_sort` + * :c:func:`i8radix_sort` + * :c:func:`iradix_sort` + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: load_mo_integrals_erf: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + integer function load_mo_integrals_erf(filename) + + + Read from disk the |MO| erf integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cache_map_reallocate` + * :c:func:`map_deinit` + * :c:func:`map_sort` + + +.. c:function:: mo_two_e_integral_erf: + + + File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` + + .. code:: fortran + + double precision function mo_two_e_integral_erf(i,j,k,l) + + + Returns one integral $\langle ij|kl \rangle$ in the |MO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_two_e_integrals_erf_in_map` + + +.. c:function:: mo_two_e_integrals_erf_index: + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + .. code:: fortran + + subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1) + + + Computes an unique index for i,j,k,l integrals + + +.. c:function:: provide_all_mo_integrals_erf: + + + File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_two_e_int_erf_jj` + + +.. c:function:: save_erf_two_e_integrals_mo: + + + File : :file:`mo_two_e_erf_ints/routines_save_integrals_erf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`ezfio_filename` + * :c:data:`mo_integrals_erf_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`routine` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf` + * :c:func:`ezfio_set_work_empty` + * :c:func:`map_save_to_disk` + + +.. c:function:: save_erf_two_e_ints_mo_into_ints_mo: + + + File : :file:`mo_two_e_erf_ints/routines_save_integrals_erf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`ezfio_filename` + * :c:data:`mo_integrals_erf_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals` + * :c:func:`ezfio_set_work_empty` + * :c:func:`map_save_to_disk` + diff --git a/docs/source/modules/mo_two_e_ints.rst b/docs/source/modules/mo_two_e_ints.rst new file mode 100644 index 00000000..edc4807f --- /dev/null +++ b/docs/source/modules/mo_two_e_ints.rst @@ -0,0 +1,1309 @@ +.. _module_mo_two_e_ints: + +.. program:: mo_two_e_ints + +.. default-role:: option + +================== +mo_two_e_ints +================== + +Here, all two-electron integrals (:math:`1/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`Utils/map_module.f90`. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and +to fetch an |MO| integral, use +`get_two_e_integral(i,j,k,l,mo_integrals_map)` or +`mo_two_e_integral(i,j,k,l)`. + +The conventions are: + +* For |AO| integrals : (ik|jl) = (11|22) +* For |MO| integrals : = <12|12> + + + + + + +EZFIO parameters +---------------- + +.. option:: io_mo_two_e_integrals + + Read/Write |MO| integrals from/to disk [ Write | Read | None ] + + Default: None + +.. option:: mo_integrals_threshold + + If | | < `mo_integrals_threshold` then is zero + + Default: 1.e-15 + +.. option:: no_vvvv_integrals + + If `True`, computes all integrals except for the integrals having 4 virtual indices + + Default: False + +.. option:: no_ivvv_integrals + + Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals + + Default: False + +.. option:: no_vvv_integrals + + Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals + + Default: False + + +Providers +--------- + +.. c:var:: big_array_coulomb_integrals + + + File : :file:`mo_two_e_ints/integrals_3_index.irp.f` + + .. code:: fortran + + double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num) + double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num) + + + big_array_coulomb_integrals(i,j) = = (ii|jj) + + big_array_exchange_integrals(i,j) = = (ij|ij) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + + +.. c:var:: big_array_exchange_integrals + + + File : :file:`mo_two_e_ints/integrals_3_index.irp.f` + + .. code:: fortran + + double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num) + double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num) + + + big_array_coulomb_integrals(i,j) = = (ii|jj) + + big_array_exchange_integrals(i,j) = = (ij|ij) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + + +.. c:var:: core_energy + + + File : :file:`mo_two_e_ints/core_quantities.irp.f` + + .. code:: fortran + + double precision :: core_energy + + + energy from the core : contains all core-core contributions + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`list_core` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`nuclear_repulsion` + + + +.. c:var:: core_fock_operator + + + File : :file:`mo_two_e_ints/core_quantities.irp.f` + + .. code:: fortran + + double precision, allocatable :: core_fock_operator (mo_num,mo_num) + + + this is the contribution to the Fock operator from the core electrons + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_act_orb` + + + +.. c:function:: insert_into_mo_integrals_map: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine insert_into_mo_integrals_map(n_integrals, & + buffer_i, buffer_values, thr) + + + Create new entry into MO map, or accumulate in an existing entry + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_no_exit_34` + * :c:func:`add_integrals_to_map_three_indices` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_update` + + +.. c:var:: mo_integrals_cache + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_integrals_cache (0_8:128_8*128_8*128_8*128_8) + + + Cache of MO integrals for fast access + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_integrals_cache_max + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer*4 :: mo_integrals_cache_min + integer*4 :: mo_integrals_cache_max + integer*8 :: mo_integrals_cache_min_8 + integer*8 :: mo_integrals_cache_max_8 + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_integrals_cache_max_8 + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer*4 :: mo_integrals_cache_min + integer*4 :: mo_integrals_cache_max + integer*8 :: mo_integrals_cache_min_8 + integer*8 :: mo_integrals_cache_max_8 + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_integrals_cache_min + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer*4 :: mo_integrals_cache_min + integer*4 :: mo_integrals_cache_max + integer*8 :: mo_integrals_cache_min_8 + integer*8 :: mo_integrals_cache_max_8 + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_integrals_cache_min_8 + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer*4 :: mo_integrals_cache_min + integer*4 :: mo_integrals_cache_max + integer*8 :: mo_integrals_cache_min_8 + integer*8 :: mo_integrals_cache_max_8 + + + Min and max values of the MOs for which the integrals are in the cache + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_alpha_num` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`core_fock_operator` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_integrals_map + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + type(map_type) :: mo_integrals_map + + + MO integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`coef_hf_selector` + * :c:data:`core_fock_operator` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_two_e_integral_jj_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_in_map + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + logical :: mo_two_e_integrals_in_map + + + If True, the map of MO two-electron integrals is provided + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`core_inact_act_bitmask_4` + * :c:data:`ezfio_filename` + * :c:data:`full_ijkl_bitmask_4` + * :c:data:`inact_bitmask` + * :c:data:`mo_class` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_integrals_map` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_num` + * :c:data:`mpi_master` + * :c:data:`n_int` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`read_mo_two_e_integrals` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`ci_electronic_energy` + * :c:data:`coef_hf_selector` + * :c:data:`core_fock_operator` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_two_e_integrals_jj` + + +.. c:var:: mo_two_e_integrals_jj + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_two_e_integrals_jj_anti + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_two_e_integrals_jj_anti_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_jj_exchange + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) + + + mo_two_e_integrals_jj(i,j) = J_ij + mo_two_e_integrals_jj_exchange(i,j) = K_ij + mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`mo_two_e_integrals_in_map` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`core_energy` + * :c:data:`ref_bitmask_energy` + + +.. c:var:: mo_two_e_integrals_jj_exchange_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integral_jj_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_vv_anti_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integrals_vv_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij + but only for the virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`inact_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_vv_exchange_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integrals_vv_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij + but only for the virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`inact_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + +.. c:var:: mo_two_e_integrals_vv_from_ao + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) + double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) + + + mo_two_e_integrals_vv_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij + mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij + but only for the virtual orbitals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_num` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`do_direct_integrals` + * :c:data:`inact_bitmask` + * :c:data:`list_inact` + * :c:data:`mo_coef` + * :c:data:`mo_coef_transp` + * :c:data:`mo_num` + + + + +Subroutines / functions +----------------------- + +.. c:function:: add_integrals_to_map: + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + subroutine add_integrals_to_map(mask_ijkl) + + + Adds integrals to tha MO map according to some bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_coef_transp` + * :c:data:`ao_num` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + * :c:func:`bitstring_to_str` + * :c:func:`cpu_time` + * :c:func:`get_ao_two_e_integrals` + * :c:func:`insert_into_mo_integrals_map` + * :c:func:`map_merge` + * :c:func:`mo_two_e_integrals_index` + * :c:func:`wall_time` + + +.. c:function:: add_integrals_to_map_no_exit_34: + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + subroutine add_integrals_to_map_no_exit_34(mask_ijkl) + + + Adds integrals to tha MO map according to some bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_coef_transp` + * :c:data:`ao_num` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + * :c:func:`cpu_time` + * :c:func:`get_ao_two_e_integrals` + * :c:func:`insert_into_mo_integrals_map` + * :c:func:`map_merge` + * :c:func:`mo_two_e_integrals_index` + * :c:func:`wall_time` + + +.. c:function:: add_integrals_to_map_three_indices: + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + subroutine add_integrals_to_map_three_indices(mask_ijk) + + + Adds integrals to tha MO map according to some bitmask + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_coef_transp` + * :c:data:`ao_num` + * :c:data:`mo_integrals_map` + * :c:data:`mo_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`bitstring_to_list` + * :c:func:`bitstring_to_str` + * :c:func:`cpu_time` + * :c:func:`get_ao_two_e_integrals` + * :c:func:`insert_into_mo_integrals_map` + * :c:func:`map_merge` + * :c:func:`mo_two_e_integrals_index` + * :c:func:`wall_time` + + +.. c:function:: clear_mo_map: + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + Frees the memory of the MO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_deinit` + + +.. c:function:: dump_mo_integrals: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine dump_mo_integrals(filename) + + + Save to disk the |MO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_map` + * :c:data:`mpi_master` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_work_empty` + + +.. c:function:: get_mo_map_size: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer*8 function get_mo_map_size() + + + Return the number of elements in the MO map + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_map` + + +.. c:function:: get_mo_two_e_integrals: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) + + + Returns multiple integrals in the MO basis, all + i for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_d0` + * :c:func:`get_d1` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + + +.. c:function:: get_mo_two_e_integrals_coulomb_ii: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map) + + + Returns multiple integrals + k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_exch_ii: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) + + + Returns multiple integrals + k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) + for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_i1j1: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) + + + Returns multiple integrals in the MO basis, all + i(1)j(1) 1/r12 k(2)l(2) + i, j for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i2radix_sort` + * :c:func:`i8radix_sort` + * :c:func:`iradix_sort` + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_mo_two_e_integrals_ij: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) + + + Returns multiple integrals in the MO basis, all + i(1)j(2) 1/r12 k(1)l(2) + i, j for k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i2radix_sort` + * :c:func:`i8radix_sort` + * :c:func:`iradix_sort` + * :c:func:`map_get_many` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_two_e_integral: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + double precision function get_two_e_integral(i,j,k,l,map) + + + Returns one integral in the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_min` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: load_mo_integrals: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + integer function load_mo_integrals(filename) + + + Read from disk the |MO| integrals + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`cache_map_reallocate` + * :c:func:`map_deinit` + * :c:func:`map_sort` + + +.. c:function:: mo_two_e_integral: + + + File : :file:`mo_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + double precision function mo_two_e_integral(i,j,k,l) + + + Returns one integral in the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + + +.. c:function:: mo_two_e_integrals_index: + + + File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` + + .. code:: fortran + + subroutine mo_two_e_integrals_index(i,j,k,l,i1) + + + Computes an unique index for i,j,k,l integrals + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_erf` + * :c:func:`add_integrals_to_map_no_exit_34` + * :c:func:`add_integrals_to_map_three_indices` + diff --git a/docs/source/modules/mpi.rst b/docs/source/modules/mpi.rst new file mode 100644 index 00000000..8769f9fd --- /dev/null +++ b/docs/source/modules/mpi.rst @@ -0,0 +1,293 @@ +.. _module_mpi: + +.. program:: mpi + +.. default-role:: option + +=== +mpi +=== + +Contains all the functions and providers for parallelization with |MPI|. + + + +Providers +--------- + +.. c:var:: mpi_initialized + + + File : :file:`mpi/mpi.irp.f` + + .. code:: fortran + + logical :: mpi_initialized + + + Always true. Initialized MPI + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + + +.. c:var:: mpi_master + + + File : :file:`mpi/mpi.irp.f` + + .. code:: fortran + + logical :: mpi_master + + + If true, rank is zero + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_rank` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_expo` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power` + * :c:data:`ao_prim_num` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`cas_bitmask` + * :c:data:`ci_energy` + * :c:data:`core_bitmask` + * :c:data:`correlation_energy_ratio_max` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`davidson_sze_max` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_direct_integrals` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`element_name` + * :c:data:`energy_iterations` + * :c:data:`frozen_orb_scf` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`inact_bitmask` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`level_shift` + * :c:data:`max_dim_diis` + * :c:data:`mo_class` + * :c:data:`mo_coef` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_label` + * :c:data:`mo_num` + * :c:data:`mo_occ` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mu_erf` + * :c:data:`n_act_orb` + * :c:data:`n_cas_bitmask` + * :c:data:`n_det` + * :c:data:`n_det_generators` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_print_wf` + * :c:data:`n_det_selectors` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_int` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nthreads_davidson` + * :c:data:`nthreads_pt2` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`nuclear_repulsion` + * :c:data:`only_expected_s2` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_kl` + * :c:data:`psi_cas` + * :c:data:`psi_coef` + * :c:data:`psi_coef_max` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_size` + * :c:data:`pt2_e0_denominator` + * :c:data:`pt2_iterations` + * :c:data:`pt2_max` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_relative_error` + * :c:data:`qp_max_mem` + * :c:data:`read_wf` + * :c:data:`s2_eig` + * :c:data:`scf_algorithm` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_generators` + * :c:data:`used_weight` + + +.. c:var:: mpi_rank + + + File : :file:`mpi/mpi.irp.f` + + .. code:: fortran + + integer :: mpi_rank + integer :: mpi_size + + + Rank of MPI process and number of MPI processes + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + +.. c:var:: mpi_size + + + File : :file:`mpi/mpi.irp.f` + + .. code:: fortran + + integer :: mpi_rank + integer :: mpi_size + + + Rank of MPI process and number of MPI processes + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + + +Subroutines / functions +----------------------- + +.. c:function:: broadcast_chunks_double: + + + File : :file:`mpi/mpi.irp.f_template_97` + + .. code:: fortran + + subroutine broadcast_chunks_double(A, LDA) + + + Broadcast with chunks of ~2GB + + +.. c:function:: broadcast_chunks_integer: + + + File : :file:`mpi/mpi.irp.f_template_97` + + .. code:: fortran + + subroutine broadcast_chunks_integer(A, LDA) + + + Broadcast with chunks of ~2GB + + +.. c:function:: broadcast_chunks_integer8: + + + File : :file:`mpi/mpi.irp.f_template_97` + + .. code:: fortran + + subroutine broadcast_chunks_integer8(A, LDA) + + + Broadcast with chunks of ~2GB + + +.. c:function:: mpi_print: + + + File : :file:`mpi/mpi.irp.f` + + .. code:: fortran + + subroutine mpi_print(string) + + + Print string to stdout if the MPI rank is zero. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_main` + diff --git a/docs/source/modules/nuclei.rst b/docs/source/modules/nuclei.rst new file mode 100644 index 00000000..0bd4b325 --- /dev/null +++ b/docs/source/modules/nuclei.rst @@ -0,0 +1,666 @@ +.. _module_nuclei: + +.. program:: nuclei + +.. default-role:: option + +====== +nuclei +====== + +This module contains data relative to the nuclei (coordinates, charge, +nuclear repulsion energy, etc). +The coordinates are expressed in atomic units. + + + + +EZFIO parameters +---------------- + +.. option:: nucl_num + + Number of nuclei + + +.. option:: nucl_label + + Nuclear labels + + +.. option:: nucl_charge + + Nuclear charges + + +.. option:: nucl_coord + + Nuclear coordinates in the format (:, {x,y,z}) + + +.. option:: disk_access_nuclear_repulsion + + Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ] + + Default: None + +.. option:: nuclear_repulsion + + Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|) + + + +Providers +--------- + +.. c:var:: center_of_mass + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: center_of_mass (3) + + + Center of mass of the molecule + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`element_name` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`inertia_tensor` + + +.. c:var:: element_mass + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + character*(4), allocatable :: element_name (0:127) + double precision, allocatable :: element_mass (0:127) + + + Array of the name of element, sorted by nuclear charge (integer) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`center_of_mass` + * :c:data:`inertia_tensor` + + +.. c:var:: element_name + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + character*(4), allocatable :: element_name (0:127) + double precision, allocatable :: element_mass (0:127) + + + Array of the name of element, sorted by nuclear charge (integer) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`center_of_mass` + * :c:data:`inertia_tensor` + + +.. c:var:: inertia_tensor + + + File : :file:`nuclei/inertia.irp.f` + + .. code:: fortran + + double precision, allocatable :: inertia_tensor (3,3) + + + Inertia tensor + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`center_of_mass` + * :c:data:`element_name` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`inertia_tensor_eigenvectors` + + +.. c:var:: inertia_tensor_eigenvalues + + + File : :file:`nuclei/inertia.irp.f` + + .. code:: fortran + + double precision, allocatable :: inertia_tensor_eigenvectors (3,3) + double precision, allocatable :: inertia_tensor_eigenvalues (3) + + + Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inertia_tensor` + + + +.. c:var:: inertia_tensor_eigenvectors + + + File : :file:`nuclei/inertia.irp.f` + + .. code:: fortran + + double precision, allocatable :: inertia_tensor_eigenvectors (3,3) + double precision, allocatable :: inertia_tensor_eigenvalues (3) + + + Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inertia_tensor` + + + +.. c:var:: nucl_coord + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_coord (nucl_num,3) + + + Nuclear coordinates in the format (:, {x,y,z}) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + * :c:data:`mpi_master` + * :c:data:`nucl_charge` + * :c:data:`nucl_label` + * :c:data:`nucl_num` + * :c:data:`output_wall_time_0` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_deriv2_x` + * :c:data:`ao_deriv_1_x` + * :c:data:`ao_dipole_x` + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_overlap` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`ao_spread_x` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`center_of_mass` + * :c:data:`inertia_tensor` + * :c:data:`nucl_coord_transp` + * :c:data:`nucl_dist_2` + * :c:data:`nuclear_repulsion` + + +.. c:var:: nucl_coord_transp + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_coord_transp (3,nucl_num) + + + Transposed array of nucl_coord + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + + +.. c:var:: nucl_dist + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist (nucl_num,nucl_num) + + + nucl_dist : Nucleus-nucleus distances + nucl_dist_2 : Nucleus-nucleus distances squared + nucl_dist_vec : Nucleus-nucleus distances vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + + +.. c:var:: nucl_dist_2 + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist (nucl_num,nucl_num) + + + nucl_dist : Nucleus-nucleus distances + nucl_dist_2 : Nucleus-nucleus distances squared + nucl_dist_vec : Nucleus-nucleus distances vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + + +.. c:var:: nucl_dist_inv + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num) + + + Inverse of the distance between nucleus I and nucleus J + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_2` + * :c:data:`nucl_num` + + + +.. c:var:: nucl_dist_vec_x + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist (nucl_num,nucl_num) + + + nucl_dist : Nucleus-nucleus distances + nucl_dist_2 : Nucleus-nucleus distances squared + nucl_dist_vec : Nucleus-nucleus distances vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + + +.. c:var:: nucl_dist_vec_y + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist (nucl_num,nucl_num) + + + nucl_dist : Nucleus-nucleus distances + nucl_dist_2 : Nucleus-nucleus distances squared + nucl_dist_vec : Nucleus-nucleus distances vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + + +.. c:var:: nucl_dist_vec_z + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num) + double precision, allocatable :: nucl_dist (nucl_num,nucl_num) + + + nucl_dist : Nucleus-nucleus distances + nucl_dist_2 : Nucleus-nucleus distances squared + nucl_dist_vec : Nucleus-nucleus distances vectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_dist_inv` + + +.. c:var:: nuclear_repulsion + + + File : :file:`nuclei/nuclei.irp.f` + + .. code:: fortran + + double precision :: nuclear_repulsion + + + Nuclear repulsion energy + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`mpi_master` + * :c:data:`nucl_charge` + * :c:data:`nucl_coord` + * :c:data:`nucl_num` + * :c:data:`output_wall_time_0` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_energy` + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`hf_energy` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`pt2_e0_denominator` + * :c:data:`scf_energy` + + +.. c:var:: slater_bragg_radii + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_radii (100) + + + atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater + execpt for the Hydrogen atom where we took the value of Becke (1988, JCP) + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`slater_bragg_radii_per_atom` + * :c:data:`slater_bragg_radii_ua` + + +.. c:var:: slater_bragg_radii_per_atom + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_radii_per_atom (nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_charge` + * :c:data:`nucl_num` + * :c:data:`slater_bragg_radii` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`slater_bragg_type_inter_distance` + + +.. c:var:: slater_bragg_radii_per_atom_ua + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_radii_per_atom_ua (nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_charge` + * :c:data:`nucl_num` + * :c:data:`slater_bragg_radii_ua` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`slater_bragg_type_inter_distance_ua` + + +.. c:var:: slater_bragg_radii_ua + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_radii_ua (100) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`slater_bragg_radii` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`slater_bragg_radii_per_atom_ua` + + +.. c:var:: slater_bragg_type_inter_distance + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_type_inter_distance (nucl_num,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`slater_bragg_radii_per_atom` + + + +.. c:var:: slater_bragg_type_inter_distance_ua + + + File : :file:`nuclei/atomic_radii.irp.f` + + .. code:: fortran + + double precision, allocatable :: slater_bragg_type_inter_distance_ua (nucl_num,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_num` + * :c:data:`slater_bragg_radii_per_atom_ua` + + diff --git a/docs/source/modules/perturbation.rst b/docs/source/modules/perturbation.rst new file mode 100644 index 00000000..211c219a --- /dev/null +++ b/docs/source/modules/perturbation.rst @@ -0,0 +1,1261 @@ +.. _module_perturbation: + +.. program:: perturbation + +.. default-role:: option + +============ +perturbation +============ + + +All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are +perturbation computed using the routine `i_H_psi`. Other cases are not allowed. +The arguments of the `pt2_` are always: + +.. code-block:: fortran + + subroutine pt2_...( & + psi_ref, & + psi_ref_coefs, & + E_refs, & + det_pert, & + c_pert, & + e_2_pert, & + H_pert_diag, & + Nint, & + Ndet, & + N_st ) + + + integer , intent(in) :: Nint,Ndet,N_st + integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet) + double precision , intent(in) :: psi_ref_coefs(Ndet,N_st) + double precision , intent(in) :: E_refs(N_st) + integer(bit_kind), intent(in) :: det_pert(Nint,2) + double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag + + +`psi_ref` + bitstring of the determinants present in the various `N_st` states + +`psi_ref_coefs` + coefficients of the determinants on the various `N_st` states + +`E_refs` + Energy of the various `N_st` states + +`det_pert` + Perturber determinant + +`c_pert` + Perturbative coefficients for the various states + +`e_2_pert` + Perturbative energetic contribution for the various states + +`H_pert_diag` + Diagonal |H| matrix element of the perturber + +`Nint` + Should be equal to `N_int` + +`Ndet` + Number of determinants `i` in |Psi| on which we apply + +`N_st` + Number of states + + + + + + +EZFIO parameters +---------------- + +.. option:: do_pt2 + + If `True`, compute the |PT2| contribution + + Default: True + +.. option:: pt2_max + + The selection process stops when the largest |PT2| (for all the state) is lower + + than `pt2_max` in absolute value + + Default: 0.0001 + +.. option:: pt2_relative_error + + Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error` + + Default: 0.002 + +.. option:: correlation_energy_ratio_max + + The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). + + Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`. + + Default: 1.00 + + +Providers +--------- + +.. c:function:: fill_h_apply_buffer_selection: + + + File : :file:`perturbation/selection.irp.f` + + .. code:: fortran + + subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, & + N_st,Nint,iproc,select_max_out) + + + Fill the H_apply buffer with determiants for the selection + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`selection_criterion` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + * :c:func:`resize_h_apply_buffer` + + +.. c:var:: h0_type + + + File : :file:`perturbation/h0_type.irp.f` + + .. code:: fortran + + character*32 :: h0_type + + + Type of zeroth-order Hamiltonian + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`s2_eig` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_e0_denominator` + + +.. c:var:: max_exc_pert + + + File : :file:`perturbation/exc_max.irp.f` + + .. code:: fortran + + integer :: max_exc_pert + + + + + +.. c:var:: selection_criterion + + + File : :file:`perturbation/selection.irp.f` + + .. code:: fortran + + double precision :: selection_criterion + double precision :: selection_criterion_min + double precision :: selection_criterion_factor + + + Threshold to select determinants. Set by selection routines. + + + +.. c:var:: selection_criterion_factor + + + File : :file:`perturbation/selection.irp.f` + + .. code:: fortran + + double precision :: selection_criterion + double precision :: selection_criterion_min + double precision :: selection_criterion_factor + + + Threshold to select determinants. Set by selection routines. + + + +.. c:var:: selection_criterion_min + + + File : :file:`perturbation/selection.irp.f` + + .. code:: fortran + + double precision :: selection_criterion + double precision :: selection_criterion_min + double precision :: selection_criterion_factor + + + Threshold to select determinants. Set by selection routines. + + + +.. c:var:: var_pt2_ratio + + + File : :file:`perturbation/var_pt2_ratio_provider.irp.f` + + .. code:: fortran + + double precision :: var_pt2_ratio + + + The selection process stops when the energy ratio variational/(variational+PT2) + is equal to var_pt2_ratio + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`correlation_energy_ratio_max` + + + + +Subroutines / functions +----------------------- + +.. c:function:: perturb_buffer_by_mono_dummy: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_dummy` + + +.. c:function:: perturb_buffer_by_mono_epstein_nesbet: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_epstein_nesbet` + + +.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_epstein_nesbet_2x2` + + +.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` + + +.. c:function:: perturb_buffer_by_mono_h_core: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_h_core` + + +.. c:function:: perturb_buffer_by_mono_moller_plesset: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_moller_plesset` + + +.. c:function:: perturb_buffer_by_mono_moller_plesset_general: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_moller_plesset_general` + + +.. c:function:: perturb_buffer_by_mono_qdpt: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`psi_selectors` + * :c:data:`n_det` + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_det_generators` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`pt2_qdpt` + + +.. c:function:: perturb_buffer_dummy: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_dummy` + + +.. c:function:: perturb_buffer_epstein_nesbet: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_epstein_nesbet` + + +.. c:function:: perturb_buffer_epstein_nesbet_2x2: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_epstein_nesbet_2x2` + + +.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` + + +.. c:function:: perturb_buffer_h_core: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_h_core` + + +.. c:function:: perturb_buffer_moller_plesset: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_moller_plesset` + + +.. c:function:: perturb_buffer_moller_plesset_general: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_moller_plesset_general` + + +.. c:function:: perturb_buffer_qdpt: + + + File : :file:`perturbation/perturbation.irp.f_shell_13` + + .. code:: fortran + + subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + + + Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply + routine. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_det_generators` + * :c:data:`psi_selectors` + * :c:data:`psi_det_generators` + * :c:data:`mo_num` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_microlist` + * :c:func:`create_minilist` + * :c:func:`create_minilist_find_previous` + * :c:func:`getmobiles` + * :c:func:`pt2_qdpt` + + +.. c:function:: pt2_dummy: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Dummy perturbation to add all connected determinants. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`selection_criterion` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_dummy` + * :c:func:`perturb_buffer_dummy` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_psi_minilist` + + +.. c:function:: pt2_epstein_nesbet: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Compute the standard Epstein-Nesbet perturbative first order coefficient and + second order energetic contribution for the various N_st states. + + `c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$. + + `e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`selection_criterion` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_epstein_nesbet` + * :c:func:`perturb_buffer_epstein_nesbet` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_psi_minilist` + + +.. c:function:: pt2_epstein_nesbet_2x2: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution + for the various N_st states. + + `e_2_pert(i)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$. + + `c_pert(i)` = `e_2_pert(i)` $\times \frac{1}{ \langle i|H|\alpha \rangle}$. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` + * :c:func:`perturb_buffer_epstein_nesbet_2x2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_psi` + + +.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution + + for the various N_st states. + + e_2_pert(i) = 0.5 * (( - E(i) ) - sqrt( ( - E(i)) ^2 + 4 ^2 ) + + c_pert(i) = e_2_pert(i)/ + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`psi_energy` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` + * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i_h_psi` + + +.. c:function:: pt2_h_core: + + + File : :file:`perturbation/pert_single.irp.f` + + .. code:: fortran + + subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution + + for the various N_st states. + + c_pert(i) = /( E(i) - ) + + e_2_pert(i) = ^2/( E(i) - ) + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`ref_bitmask_energy` + * :c:data:`ref_bitmask` + * :c:data:`mo_one_e_integrals` + * :c:data:`n_int` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_h_core` + * :c:func:`perturb_buffer_h_core` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`decode_exc` + * :c:func:`get_excitation` + + +.. c:function:: pt2_moller_plesset: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Computes the standard Moller-Plesset perturbative first order coefficient and second + order energetic contribution for the various N_st states. + + `c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$. + + `e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ref_bitmask` + * :c:data:`psi_selectors_size` + * :c:data:`psi_selectors` + * :c:data:`mo_num` + * :c:data:`n_det_selectors` + * :c:data:`fock_matrix_mo` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_moller_plesset` + * :c:func:`perturb_buffer_moller_plesset` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`decode_exc` + * :c:func:`get_excitation` + * :c:func:`i_h_psi_minilist` + + +.. c:function:: pt2_moller_plesset_general: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_moller_plesset_general (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Computes the standard Moller-Plesset perturbative first order coefficient and second + order energetic contribution for the various N_st states. + + `c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$. + + `e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_energy_expval` + * :c:data:`n_det_selectors` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_moller_plesset_general` + * :c:func:`perturb_buffer_moller_plesset_general` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`decode_exc` + * :c:func:`get_excitation` + * :c:func:`i_h_psi_minilist` + + +.. c:function:: pt2_qdpt: + + + File : :file:`perturbation/pt2_equations.irp.f_template_360` + + .. code:: fortran + + subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist) + + + Computes the QDPT first order coefficient and second order energetic contribution + for the various N_st states. + + `c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}$. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`selection_criterion` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`mo_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`perturb_buffer_by_mono_qdpt` + * :c:func:`perturb_buffer_qdpt` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_degree` + * :c:func:`i_h_j` + * :c:func:`i_h_psi_minilist` + + +.. c:function:: remove_small_contributions: + + + File : :file:`perturbation/selection.irp.f` + + Remove determinants with small contributions. N_states is assumed to be + provided. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_coef` + * :c:data:`selection_criterion` + * :c:data:`n_states` + * :c:data:`n_det` + * :c:data:`psi_det_size` + * :c:data:`n_det_generators` + * :c:data:`n_int` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det` + * :c:data:`psi_det_sorted` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`diagonalize_ci` + * :c:func:`i_h_psi` + * :c:func:`write_int` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`n_det` + * :c:data:`psi_coef` + * :c:data:`psi_det` + * :c:data:`psi_energy` + + +.. c:function:: repeat_all_e_corr: + + + File : :file:`perturbation/pert_sc2.irp.f` + + .. code:: fortran + + double precision function repeat_all_e_corr(key_in) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`ref_bitmask` + * :c:data:`psi_selectors` + * :c:data:`coef_hf_selector` + * :c:data:`n_int` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`get_excitation_degree` + diff --git a/docs/source/modules/pseudo.rst b/docs/source/modules/pseudo.rst new file mode 100644 index 00000000..8a48aa9f --- /dev/null +++ b/docs/source/modules/pseudo.rst @@ -0,0 +1,94 @@ +.. _module_pseudo: + +.. program:: pseudo + +.. default-role:: option + +====== +pseudo +====== + +This module defines the |EZFIO| parameters of the effective core potentials. + + + +EZFIO parameters +---------------- + +.. option:: nucl_charge_remove + + Nuclear charges removed per atom + + +.. option:: pseudo_klocmax + + Maximum value of k for the local component + + +.. option:: pseudo_n_k + + Number of gaussians in the local component + + +.. option:: pseudo_v_k + + Coefficients in the local component + + +.. option:: pseudo_dz_k + + Exponents in the local component + + +.. option:: pseudo_lmax + + Maximum angular momentum + + +.. option:: pseudo_kmax + + Maximum number of functions in the non-local component + + +.. option:: pseudo_n_kl + + Number of functions in the non-local component + + +.. option:: pseudo_v_kl + + Coefficients in the non-local component + + +.. option:: pseudo_dz_kl + + Exponents in the non-local component + + +.. option:: do_pseudo + + If `True`, pseudo-potentials are used. + + Default: False + +.. option:: pseudo_grid_size + + Nb of points of the grid for the QMC interfaces + + Default: 1000 + +.. option:: pseudo_grid_rmax + + R_max of the QMC grid + + Default: 10.0 + +.. option:: ao_pseudo_grid + + Grid for the QMC interface + + +.. option:: mo_pseudo_grid + + Grid for the QMC interface + diff --git a/docs/source/modules/psiref_cas.rst b/docs/source/modules/psiref_cas.rst new file mode 100644 index 00000000..c57198fe --- /dev/null +++ b/docs/source/modules/psiref_cas.rst @@ -0,0 +1,14 @@ +.. _module_psiref_cas: + +.. program:: psiref_cas + +.. default-role:: option + +========== +psiref_cas +========== + +Reference wave function is defined as a |CAS| wave function. +This module is required for |CAS-SD|, |MRPT| or |MRCC|. + + diff --git a/docs/source/modules/psiref_utils.rst b/docs/source/modules/psiref_utils.rst new file mode 100644 index 00000000..541fc2c4 --- /dev/null +++ b/docs/source/modules/psiref_utils.rst @@ -0,0 +1,16 @@ +.. _module_psiref_utils: + +.. program:: psiref_utils + +.. default-role:: option + +============ +psiref_utils +============ + + +Utilities related to the use of a reference wave function. This module +needs to be loaded with any `psi_ref_*` module. + + + diff --git a/docs/source/modules/scf_utils.rst b/docs/source/modules/scf_utils.rst new file mode 100644 index 00000000..8137b84a --- /dev/null +++ b/docs/source/modules/scf_utils.rst @@ -0,0 +1,786 @@ +.. _module_scf_utils: + +.. program:: scf_utils + +.. default-role:: option + +========= +scf_utils +========= + + + +The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function. + +This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix. +The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example). + +All SCF programs perform the following actions: + + +#. Compute/Read all the one- and two-electron integrals, and store them in memory + +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations based on the definition of the Fock matrix + + +The main keywords/options are: + +* :option:`scf_utils thresh_scf` +* :option:`scf_utils level_shift` + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + + +EZFIO parameters +---------------- + +.. option:: max_dim_diis + + Maximum size of the DIIS extrapolation procedure + + Default: 15 + +.. option:: threshold_diis + + Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used. + + Default: 0. + +.. option:: thresh_scf + + Threshold on the convergence of the Hartree Fock energy. + + Default: 1.e-10 + +.. option:: n_it_scf_max + + Maximum number of SCF iterations + + Default: 500 + +.. option:: level_shift + + Energy shift on the virtual MOs to improve SCF convergence + + Default: 0. + +.. option:: scf_algorithm + + Type of SCF algorithm used. Possible choices are [ Simple | DIIS] + + Default: DIIS + +.. option:: mo_guess_type + + Initial MO guess. Can be [ Huckel | HCore ] + + Default: Huckel + +.. option:: energy + + Calculated HF energy + + +.. option:: frozen_orb_scf + + If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class + + Default: False + + +Providers +--------- + +.. c:var:: eigenvalues_fock_matrix_ao + + + File : :file:`scf_utils/diis.irp.f` + + .. code:: fortran + + double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num) + double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num) + + + Eigenvalues and eigenvectors of the Fock matrix over the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`fock_matrix_ao` + * :c:data:`s_half_inv` + + + +.. c:var:: eigenvectors_fock_matrix_ao + + + File : :file:`scf_utils/diis.irp.f` + + .. code:: fortran + + double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num) + double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num) + + + Eigenvalues and eigenvectors of the Fock matrix over the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`fock_matrix_ao` + * :c:data:`s_half_inv` + + + +.. c:var:: eigenvectors_fock_matrix_mo + + + File : :file:`scf_utils/diagonalize_fock.irp.f` + + .. code:: fortran + + double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num) + + + Eigenvector of the Fock matrix in the MO basis obtained with level shift. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`core_bitmask` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`fock_matrix_mo` + * :c:data:`frozen_orb_scf` + * :c:data:`level_shift` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`mo_coef` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + + + +.. c:function:: extrapolate_fock_matrix: + + + File : :file:`scf_utils/roothaan_hall_scf.irp.f` + + .. code:: fortran + + subroutine extrapolate_Fock_matrix( & + error_matrix_DIIS,Fock_matrix_DIIS, & + Fock_matrix_AO_,size_Fock_matrix_AO, & + iteration_SCF,dim_DIIS & +) + + + Compute the extrapolated Fock matrix using the DIIS procedure + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`max_dim_diis` + * :c:data:`ao_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`roothaan_hall_scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`dsysvx` + + +.. c:var:: fock_matrix_ao + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_ao (ao_num,ao_num) + + + Fock matrix in AO basis set + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_mo` + * :c:data:`frozen_orb_scf` + * :c:data:`level_shift` + * :c:data:`mo_num` + * :c:data:`s_mo_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`eigenvalues_fock_matrix_ao` + * :c:data:`fps_spf_matrix_ao` + + +.. c:var:: fock_matrix_diag_mo + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_mo (mo_num,mo_num) + double precision, allocatable :: fock_matrix_diag_mo (mo_num) + + + Fock matrix on the MO basis. + For open shells, the ROHF Fock Matrix is :: + + | F-K | F + K/2 | F | + |---------------------------------| + | F + K/2 | F | F - K/2 | + |---------------------------------| + | F | F - K/2 | F + K | + + + F = 1/2 (Fa + Fb) + + K = Fb - Fa + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`frozen_orb_scf` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_ao` + + +.. c:var:: fock_matrix_mo + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_mo (mo_num,mo_num) + double precision, allocatable :: fock_matrix_diag_mo (mo_num) + + + Fock matrix on the MO basis. + For open shells, the ROHF Fock Matrix is :: + + | F-K | F + K/2 | F | + |---------------------------------| + | F + K/2 | F | F - K/2 | + |---------------------------------| + | F | F - K/2 | F + K | + + + F = 1/2 (Fa + Fb) + + K = Fb - Fa + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`core_bitmask` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`frozen_orb_scf` + * :c:data:`list_act` + * :c:data:`list_core` + * :c:data:`mo_num` + * :c:data:`n_act_orb` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`fock_matrix_ao` + + +.. c:var:: fock_matrix_mo_alpha + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_mo_alpha (mo_num,mo_num) + + + Fock matrix on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_mo` + + +.. c:var:: fock_matrix_mo_beta + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision, allocatable :: fock_matrix_mo_beta (mo_num,mo_num) + + + Fock matrix on the MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_mo` + + +.. c:var:: fps_spf_matrix_ao + + + File : :file:`scf_utils/diis.irp.f` + + .. code:: fortran + + double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num) + + + Commutator FPS - SPF + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_overlap` + * :c:data:`fock_matrix_ao` + * :c:data:`scf_density_matrix_ao` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fps_spf_matrix_mo` + + +.. c:var:: fps_spf_matrix_mo + + + File : :file:`scf_utils/diis.irp.f` + + .. code:: fortran + + double precision, allocatable :: fps_spf_matrix_mo (mo_num,mo_num) + + + Commutator FPS - SPF in MO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`mo_coef` + * :c:data:`mo_num` + + + +.. c:var:: scf_density_matrix_ao + + + File : :file:`scf_utils/scf_density_matrix_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num) + + + S^{-1}.P.S^{-1} where P = C.C^t + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`fps_spf_matrix_ao` + + +.. c:var:: scf_density_matrix_ao_alpha + + + File : :file:`scf_utils/scf_density_matrix_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num) + + + S^{-1}.P_alpha.S^{-1} + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`elec_alpha_num` + * :c:data:`mo_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`hf_energy` + * :c:data:`scf_density_matrix_ao` + * :c:data:`scf_energy` + + +.. c:var:: scf_density_matrix_ao_beta + + + File : :file:`scf_utils/scf_density_matrix_ao.irp.f` + + .. code:: fortran + + double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num) + + + S^{-1}.P_beta.S^{-1} + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`elec_beta_num` + * :c:data:`mo_coef` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`hf_energy` + * :c:data:`scf_density_matrix_ao` + * :c:data:`scf_energy` + + +.. c:var:: scf_energy + + + File : :file:`scf_utils/fock_matrix.irp.f` + + .. code:: fortran + + double precision :: scf_energy + + + Hartree-Fock energy + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`extra_e_contrib_density` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`nuclear_repulsion` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + + + +.. c:var:: threshold_diis_nonzero + + + File : :file:`scf_utils/diis.irp.f` + + .. code:: fortran + + double precision :: threshold_diis_nonzero + + + If threshold_DIIS is zero, choose sqrt(thresh_scf) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`thresh_scf` + * :c:data:`threshold_diis` + + + + +Subroutines / functions +----------------------- + +.. c:function:: damping_scf: + + + File : :file:`scf_utils/damping_scf.irp.f` + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`scf_energy` + * :c:data:`scf_density_matrix_ao_beta` + * :c:data:`fock_matrix_mo` + * :c:data:`ao_num` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`fock_matrix_ao` + * :c:data:`mo_label` + * :c:data:`n_it_scf_max` + * :c:data:`thresh_scf` + * :c:data:`frozen_orb_scf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_hartree_fock_energy` + * :c:func:`initialize_mo_coef_begin_iteration` + * :c:func:`mo_as_eigvectors_of_mo_matrix` + * :c:func:`reorder_core_orb` + * :c:func:`save_mos` + * :c:func:`write_double` + * :c:func:`write_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + * :c:data:`mo_coef` + + +.. c:function:: huckel_guess: + + + File : :file:`scf_utils/huckel.irp.f` + + Build the MOs using the extended Huckel model + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_one_e_integrals` + * :c:data:`mo_coef` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`ao_overlap` + * :c:data:`ao_num` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`create_guess` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_mos` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + + +.. c:function:: roothaan_hall_scf: + + + File : :file:`scf_utils/roothaan_hall_scf.irp.f` + + Roothaan-Hall algorithm for SCF Hartree-Fock calculation + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`max_dim_diis` + * :c:data:`mo_occ` + * :c:data:`ao_md5` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`fps_spf_matrix_mo` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`scf_energy` + * :c:data:`mo_num` + * :c:data:`thresh_scf` + * :c:data:`scf_algorithm` + * :c:data:`fock_matrix_mo` + * :c:data:`ao_num` + * :c:data:`fock_matrix_ao` + * :c:data:`mo_label` + * :c:data:`n_it_scf_max` + * :c:data:`threshold_diis_nonzero` + * :c:data:`frozen_orb_scf` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fps_spf_matrix_ao` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`extrapolate_fock_matrix` + * :c:func:`initialize_mo_coef_begin_iteration` + * :c:func:`mo_as_eigvectors_of_mo_matrix` + * :c:func:`reorder_core_orb` + * :c:func:`save_mos` + * :c:func:`write_double` + * :c:func:`write_time` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`mo_coef` + diff --git a/docs/source/modules/selectors_cassd.rst b/docs/source/modules/selectors_cassd.rst new file mode 100644 index 00000000..57704d5c --- /dev/null +++ b/docs/source/modules/selectors_cassd.rst @@ -0,0 +1,13 @@ +.. _module_selectors_cassd: + +.. program:: selectors_cassd + +.. default-role:: option + +=============== +selectors_cassd +=============== + +Selectors for |CAS-SD| calculations. The selectors are defined as first the +generators from :ref:`Generators_CAS`, and then the rest of the wave function. + diff --git a/docs/source/modules/selectors_full.rst b/docs/source/modules/selectors_full.rst new file mode 100644 index 00000000..98dd62d9 --- /dev/null +++ b/docs/source/modules/selectors_full.rst @@ -0,0 +1,153 @@ +.. _module_selectors_full: + +.. program:: selectors_full + +.. default-role:: option + +============== +selectors_full +============== + +All the determinants are possible selectors. Only the largest contributions are kept, where +a threshold is applied to the squared norm of the wave function, with the :option:`determinants +threshold_selectors` flag. + + + +Providers +--------- + +.. c:var:: n_det_selectors + + + File : :file:`selectors_full/selectors.irp.f` + + .. code:: fortran + + integer :: n_det_selectors + + + For Single reference wave functions, the number of selectors is 1 : the + Hartree-Fock determinant + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mpi_master` + * :c:data:`n_det` + * :c:data:`n_det_generators` + * :c:data:`output_wall_time_0` + * :c:data:`psi_det_sorted` + * :c:data:`threshold_selectors` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`exc_degree_per_selectors` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`pt2_f` + + +.. c:var:: psi_selectors + + + File : :file:`selectors_full/selectors.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size) + double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states) + + + Determinants on which we apply for perturbation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_sorted` + * :c:data:`psi_selectors_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`exc_degree_per_selectors` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: psi_selectors_coef + + + File : :file:`selectors_full/selectors.irp.f` + + .. code:: fortran + + integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size) + double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states) + + + Determinants on which we apply for perturbation. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`n_states` + * :c:data:`psi_det_sorted` + * :c:data:`psi_selectors_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + * :c:data:`exc_degree_per_selectors` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`psi_selectors_diag_h_mat` + + +.. c:var:: threshold_selectors + + + File : :file:`selectors_full/selectors.irp.f` + + .. code:: fortran + + double precision :: threshold_selectors + + + Thresholds on selectors (fraction of the square of the norm) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`threshold_generators` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + diff --git a/docs/source/modules/selectors_utils.rst b/docs/source/modules/selectors_utils.rst new file mode 100644 index 00000000..9c4b3bd4 --- /dev/null +++ b/docs/source/modules/selectors_utils.rst @@ -0,0 +1,649 @@ +.. _module_selectors_utils: + +.. program:: selectors_utils + +.. default-role:: option + +=============== +selectors_utils +=============== + +Helper functions for selectors. + + + + +Providers +--------- + +.. c:var:: coef_hf_selector + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: delta_e_per_selector + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: double_index_selectors + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + integer, allocatable :: exc_degree_per_selectors (N_det_selectors) + integer, allocatable :: double_index_selectors (N_det_selectors) + integer :: n_double_selectors + + + Degree of excitation respect to Hartree Fock for the wave function + for the all the selectors determinants. + + double_index_selectors = list of the index of the double excitations + + n_double_selectors = number of double excitations in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + + +.. c:var:: e_corr_double_only + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: e_corr_per_selectors + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: e_corr_second_order + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: exc_degree_per_selectors + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + integer, allocatable :: exc_degree_per_selectors (N_det_selectors) + integer, allocatable :: double_index_selectors (N_det_selectors) + integer :: n_double_selectors + + + Degree of excitation respect to Hartree Fock for the wave function + for the all the selectors determinants. + + double_index_selectors = list of the index of the double excitations + + n_double_selectors = number of double excitations in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + + +.. c:var:: i_h_hf_per_selectors + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: inv_selectors_coef_hf + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: inv_selectors_coef_hf_squared + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + double precision :: coef_hf_selector + double precision :: inv_selectors_coef_hf + double precision :: inv_selectors_coef_hf_squared + double precision, allocatable :: e_corr_per_selectors (N_det_selectors) + double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) + double precision, allocatable :: delta_e_per_selector (N_det_selectors) + double precision :: e_corr_double_only + double precision :: e_corr_second_order + + + Correlation energy per determinant with respect to the Hartree-Fock determinant + for the all the double excitations in the selectors determinants. + + E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + + E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + + coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`exc_degree_per_selectors` + * :c:data:`mo_integrals_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: n_double_selectors + + + File : :file:`selectors_utils/e_corr_selectors.irp.f` + + .. code:: fortran + + integer, allocatable :: exc_degree_per_selectors (N_det_selectors) + integer, allocatable :: double_index_selectors (N_det_selectors) + integer :: n_double_selectors + + + Degree of excitation respect to Hartree Fock for the wave function + for the all the selectors determinants. + + double_index_selectors = list of the index of the double excitations + + n_double_selectors = number of double excitations in the selectors determinants + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`ref_bitmask` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`coef_hf_selector` + + +.. c:var:: psi_selectors_coef_transp + + + File : :file:`selectors_utils/selectors.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size) + + + Transposed psi_selectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`n_states` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + + + +.. c:var:: psi_selectors_diag_h_mat + + + File : :file:`selectors_utils/selectors.irp.f` + + .. code:: fortran + + double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size) + + + Diagonal elements of the H matrix for each selectors + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_num` + * :c:data:`n_det_selectors` + * :c:data:`n_int` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_size` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_energy` + + + +.. c:var:: psi_selectors_size + + + File : :file:`selectors_utils/selectors.irp.f` + + .. code:: fortran + + integer :: psi_selectors_size + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_det_size` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`psi_selectors_diag_h_mat` + + + +Subroutines / functions +----------------------- + +.. c:function:: zmq_get_n_det_generators: + + + File : :file:`selectors_utils/zmq.irp.f_template_102` + + .. code:: fortran + + integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id) + + + Get N_det_generators from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_n_det_selectors: + + + File : :file:`selectors_utils/zmq.irp.f_template_102` + + .. code:: fortran + + integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id) + + + Get N_det_selectors from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_put_n_det_generators: + + + File : :file:`selectors_utils/zmq.irp.f_template_102` + + .. code:: fortran + + integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id) + + + Put N_det_generators on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_generators` + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_n_det_selectors: + + + File : :file:`selectors_utils/zmq.irp.f_template_102` + + .. code:: fortran + + integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id) + + + Put N_det_selectors on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_det_selectors` + * :c:data:`zmq_state` + diff --git a/docs/source/modules/single_ref_method.rst b/docs/source/modules/single_ref_method.rst new file mode 100644 index 00000000..e0d17a00 --- /dev/null +++ b/docs/source/modules/single_ref_method.rst @@ -0,0 +1,14 @@ +.. _module_single_ref_method: + +.. program:: single_ref_method + +.. default-role:: option + +================= +single_ref_method +================= + +Include this module for single reference methods. +Using this module, the only generator determinant is the Hartree-Fock determinant. + + diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst new file mode 100644 index 00000000..bf9657d5 --- /dev/null +++ b/docs/source/modules/tools.rst @@ -0,0 +1,231 @@ +.. _module_tools: + +.. program:: tools + +.. default-role:: option + +===== +tools +===== + +Useful tools are grouped in this module. + + + +Programs +-------- + + * :ref:`diagonalize_h` + * :ref:`fcidump` + * :ref:`four_idx_transform` + * :ref:`molden` + * :ref:`print_e_conv` + * :ref:`print_wf` + * :ref:`save_natorb` + * :ref:`save_one_e_dm` + * :ref:`save_ortho_mos` + * :ref:`write_integrals_erf` + +Subroutines / functions +----------------------- + +.. c:function:: routine: + + + File : :file:`write_integrals_erf.irp.f` + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`diagonalize_h` + * :c:func:`print_wf` + * :c:func:`write_integrals_erf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`save_erf_two_e_integrals_ao` + * :c:func:`save_erf_two_e_integrals_mo` + + +.. c:function:: routine_e_conv: + + + File : :file:`print_e_conv.irp.f` + + routine called by :c:func:`print_e_conv` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + * :c:data:`ezfio_filename` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`print_e_conv` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_get_iterations_energy_iterations` + * :c:func:`ezfio_get_iterations_n_det_iterations` + * :c:func:`ezfio_get_iterations_n_iter` + * :c:func:`ezfio_get_iterations_pt2_iterations` + + +.. c:function:: routine_save_one_e_dm: + + + File : :file:`save_one_e_dm.irp.f` + + routine called by :c:func:`save_one_e_dm` + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`one_e_dm_mo_alpha` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`save_one_e_dm` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo` + * :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo` + + +.. c:function:: write_ao_basis: + + + File : :file:`molden.irp.f` + + .. code:: fortran + + subroutine write_Ao_basis(i_unit_output) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_list_shell_aos` + * :c:data:`ao_coef` + * :c:data:`ao_num` + * :c:data:`ao_prim_num` + * :c:data:`nucl_charge` + * :c:data:`ao_l` + * :c:data:`ao_expo` + * :c:data:`element_name` + * :c:data:`nucl_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`molden` + + +.. c:function:: write_geometry: + + + File : :file:`molden.irp.f` + + .. code:: fortran + + subroutine write_geometry(i_unit_output) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_coord` + * :c:data:`nucl_charge` + * :c:data:`element_name` + * :c:data:`nucl_num` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`molden` + + +.. c:function:: write_intro_gamess: + + + File : :file:`molden.irp.f` + + .. code:: fortran + + subroutine write_intro_gamess(i_unit_output) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`molden` + + +.. c:function:: write_mo_basis: + + + File : :file:`molden.irp.f` + + .. code:: fortran + + subroutine write_Mo_basis(i_unit_output) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_num` + * :c:data:`mo_coef` + * :c:data:`ao_num` + * :c:data:`ao_l_char_space` + * :c:data:`nucl_charge` + * :c:data:`ao_nucl` + * :c:data:`element_name` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`molden` + diff --git a/docs/source/modules/utils.rst b/docs/source/modules/utils.rst new file mode 100644 index 00000000..ac7b828e --- /dev/null +++ b/docs/source/modules/utils.rst @@ -0,0 +1,3009 @@ +.. _module_utils: + +.. program:: utils + +.. default-role:: option + +===== +utils +===== + +Contains general purpose utilities (sorting, maps, etc). + + + + +Providers +--------- + +.. c:var:: binom + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision, allocatable :: binom (0:40,0:40) + double precision, allocatable :: binom_transp (0:40,0:40) + + + Binomial coefficients + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`binom_int` + + +.. c:var:: binom_int + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + integer*8, allocatable :: binom_int (0:40,0:40) + integer*8, allocatable :: binom_int_transp (0:40,0:40) + + + Binomial coefficients, as integers*8 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom` + + + +.. c:var:: binom_int_transp + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + integer*8, allocatable :: binom_int (0:40,0:40) + integer*8, allocatable :: binom_int_transp (0:40,0:40) + + + Binomial coefficients, as integers*8 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom` + + + +.. c:var:: binom_transp + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision, allocatable :: binom (0:40,0:40) + double precision, allocatable :: binom_transp (0:40,0:40) + + + Binomial coefficients + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`binom_int` + + +.. c:var:: degree_max_integration_lebedev + + + File : :file:`utils/angular_integration.irp.f` + + .. code:: fortran + + integer :: degree_max_integration_lebedev + + + integrate correctly a polynom of order "degree_max_integration_lebedev" + needed for the angular integration according to LEBEDEV formulae + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`n_points_integration_angular_lebedev` + * :c:data:`theta_angular_integration_lebedev` + + +.. c:function:: dtranspose: + + + File : :file:`utils/transpose.irp.f` + + .. code:: fortran + + recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2) + + + Transpose input matrix A into output matrix B + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`dtranspose` + * :c:func:`h_s2_u_0_nstates_openmp` + * :c:func:`h_s2_u_0_nstates_zmq` + * :c:func:`h_s2_u_0_two_e_nstates_openmp` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dtranspose` + + +.. c:var:: fact_inv + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision, allocatable :: fact_inv (128) + + + 1/n! + + + +.. c:function:: i2radix_sort: + + + File : :file:`utils/sort.irp.f_template_644` + + .. code:: fortran + + recursive subroutine i2radix_sort(x,iorder,isize,iradix) + + + Sort integer array x(isize) using the radix sort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + iradix should be -1 in input. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mo_two_e_integrals_erf_i1j1` + * :c:func:`get_mo_two_e_integrals_erf_ij` + * :c:func:`get_mo_two_e_integrals_i1j1` + * :c:func:`get_mo_two_e_integrals_ij` + * :c:func:`i2radix_sort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i2radix_sort` + * :c:func:`insertion_i2sort` + + +.. c:function:: i8radix_sort: + + + File : :file:`utils/sort.irp.f_template_644` + + .. code:: fortran + + recursive subroutine i8radix_sort(x,iorder,isize,iradix) + + + Sort integer array x(isize) using the radix sort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + iradix should be -1 in input. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mo_two_e_integrals_erf_i1j1` + * :c:func:`get_mo_two_e_integrals_erf_ij` + * :c:func:`get_mo_two_e_integrals_i1j1` + * :c:func:`get_mo_two_e_integrals_ij` + * :c:func:`i8radix_sort` + * :c:data:`psi_bilinear_matrix_transp_values` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i8radix_sort` + * :c:func:`insertion_i8sort` + + +.. c:function:: i8radix_sort_big: + + + File : :file:`utils/sort.irp.f_template_644` + + .. code:: fortran + + recursive subroutine i8radix_sort_big(x,iorder,isize,iradix) + + + Sort integer array x(isize) using the radix sort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + iradix should be -1 in input. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i8radix_sort_big` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`i8radix_sort_big` + * :c:func:`insertion_i8sort_big` + + +.. c:var:: inv_int + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision, allocatable :: inv_int (128) + + + 1/i + + + +.. c:function:: iradix_sort: + + + File : :file:`utils/sort.irp.f_template_644` + + .. code:: fortran + + recursive subroutine iradix_sort(x,iorder,isize,iradix) + + + Sort integer array x(isize) using the radix sort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + iradix should be -1 in input. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`get_mo_two_e_integrals_erf_i1j1` + * :c:func:`get_mo_two_e_integrals_erf_ij` + * :c:func:`get_mo_two_e_integrals_i1j1` + * :c:func:`get_mo_two_e_integrals_ij` + * :c:func:`iradix_sort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`insertion_isort` + * :c:func:`iradix_sort` + + +.. c:function:: iradix_sort_big: + + + File : :file:`utils/sort.irp.f_template_644` + + .. code:: fortran + + recursive subroutine iradix_sort_big(x,iorder,isize,iradix) + + + Sort integer array x(isize) using the radix sort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + iradix should be -1 in input. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`iradix_sort_big` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`insertion_isort_big` + * :c:func:`iradix_sort_big` + + +.. c:var:: n_points_integration_angular_lebedev + + + File : :file:`utils/angular_integration.irp.f` + + .. code:: fortran + + integer :: n_points_integration_angular_lebedev + + + Number of points needed for the angular integral + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`degree_max_integration_lebedev` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`theta_angular_integration_lebedev` + + +.. c:var:: nproc + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + integer :: nproc + + + Number of current OpenMP threads + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`n_det` + * :c:data:`nthreads_davidson` + * :c:data:`nthreads_pt2` + + +.. c:function:: overlap_gaussian_xyz: + + + File : :file:`utils/one_e_integration.irp.f` + + .. code:: fortran + + subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,& + power_B,overlap_x,overlap_y,overlap_z,overlap,dim) + + + .. math:: + + S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\ + S = S_x S_y S_z + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_coef_normalized` + * :c:data:`ao_deriv2_x` + * :c:data:`ao_deriv_1_x` + * :c:data:`ao_dipole_x` + * :c:data:`ao_overlap` + * :c:data:`ao_spread_x` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`gaussian_product_x` + * :c:func:`give_explicit_poly_and_gaussian` + + +.. c:var:: phi_angular_integration_lebedev + + + File : :file:`utils/angular_integration.irp.f` + + .. code:: fortran + + double precision, allocatable :: theta_angular_integration_lebedev (n_points_integration_angular_lebedev) + double precision, allocatable :: phi_angular_integration_lebedev (n_points_integration_angular_lebedev) + double precision, allocatable :: weights_angular_integration_lebedev (n_points_integration_angular_lebedev) + + + Theta phi values together with the weights values for the angular integration : + integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1 where i is the basis function and psi_j is the j th eigenvector + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:func:`davidson_diag_hjj_sjj` + * :c:func:`mo_as_eigvectors_of_mo_matrix` + * :c:data:`psi_coef_cas_diagonalized` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dsyev` + + +.. c:function:: lapack_diagd: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n) + + + Diagonalize matrix H + + H is untouched between input and ouptut + + eigevalues(i) = ith lowest eigenvalue of the H matrix + + eigvectors(i,j) = where i is the basis function and psi_j is the j th eigenvector + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`inertia_tensor_eigenvectors` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dsyevd` + + +.. c:function:: logfact: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision function logfact(n) + + + n! + + +.. c:function:: lowercase: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + subroutine lowercase(txt,n) + + + Transform to lower case + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`end_parallel_job` + * :c:func:`new_parallel_job` + + +.. c:function:: map_load_from_disk: + + + File : :file:`utils/map_functions.irp.f` + + .. code:: fortran + + subroutine map_load_from_disk(filename,map) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`c_f_pointer` + * :c:func:`mmap` + + +.. c:function:: map_save_to_disk: + + + File : :file:`utils/map_functions.irp.f` + + .. code:: fortran + + subroutine map_save_to_disk(filename,map) + + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:func:`save_erf_two_e_integrals_ao` + * :c:func:`save_erf_two_e_integrals_mo` + * :c:func:`save_erf_two_e_ints_ao_into_ints_ao` + * :c:func:`save_erf_two_e_ints_mo_into_ints_mo` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`c_f_pointer` + * :c:func:`map_sort` + * :c:func:`mmap` + * :c:func:`msync` + + +.. c:function:: memory_of_double: + + + File : :file:`utils/memory.irp.f` + + .. code:: fortran + + double precision function memory_of_double(n) + + + Computes the memory required for n double precision elements in gigabytes. + + +.. c:function:: memory_of_int: + + + File : :file:`utils/memory.irp.f` + + .. code:: fortran + + double precision function memory_of_int(n) + + + Computes the memory required for n double precision elements in gigabytes. + + +.. c:function:: multiply_poly: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + subroutine multiply_poly(b,nb,c,nc,d,nd) + + + Multiply two polynomials + D(t) =! D(t) +( B(t)*C(t)) + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`general_primitive_integral` + * :c:func:`general_primitive_integral_erf` + * :c:func:`give_explicit_poly_and_gaussian` + * :c:func:`give_explicit_poly_and_gaussian_x` + * :c:func:`give_polynomial_mult_center_one_e` + * :c:func:`give_polynomial_mult_center_one_e_erf` + * :c:func:`give_polynomial_mult_center_one_e_erf_opt` + * :c:func:`i_x1_pol_mult_a1` + * :c:func:`i_x1_pol_mult_a2` + * :c:func:`i_x1_pol_mult_one_e` + * :c:func:`i_x1_pol_mult_recurs` + * :c:func:`i_x2_pol_mult` + * :c:func:`i_x2_pol_mult_one_e` + + +.. c:function:: normalize: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + subroutine normalize(u,sze) + + + Normalizes vector u + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`copy_h_apply_buffer_to_wf` + * :c:func:`davidson_diag_hjj_sjj` + * :c:func:`save_wavefunction_general` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dscal` + + +.. c:function:: ortho_canonical: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) + + + Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. + + overlap : overlap matrix + + LDA : leftmost dimension of overlap array + + N : Overlap matrix is NxN (array is (LDA,N) ) + + C : Coefficients of the vectors to orthogonalize. On exit, + orthogonal vectors + + LDC : leftmost dimension of C + + m : Coefficients matrix is MxN, ( array is (LDC,N) ) + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_canonical_coef` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`svd` + + +.. c:function:: ortho_lowdin: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) + + + Compute C_new=C_old.S^-1/2 orthogonalization. + + overlap : overlap matrix + + LDA : leftmost dimension of overlap array + + N : Overlap matrix is NxN (array is (LDA,N) ) + + C : Coefficients of the vectors to orthogonalize. On exit, + orthogonal vectors + + LDC : leftmost dimension of C + + M : Coefficients matrix is MxN, ( array is (LDC,N) ) + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_ortho_lowdin_coef` + * :c:func:`orthonormalize_mos` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgemm` + * :c:func:`svd` + + +.. c:function:: ortho_qr: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine ortho_qr(A,LDA,m,n) + + + Orthogonalization using Q.R factorization + + A : matrix to orthogonalize + + LDA : leftmost dimension of A + + n : Number of rows of A + + m : Number of columns of A + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`davidson_diag_hjj_sjj` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgeqrf` + * :c:func:`dorgqr` + + +.. c:function:: ortho_qr_unblocked: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine ortho_qr_unblocked(A,LDA,m,n) + + + Orthogonalization using Q.R factorization + + A : matrix to orthogonalize + + LDA : leftmost dimension of A + + n : Number of rows of A + + m : Number of columns of A + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgeqr2` + * :c:func:`dorg2r` + + +.. c:function:: overlap_gaussian_x: + + + File : :file:`utils/one_e_integration.irp.f` + + .. code:: fortran + + double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim) + + + .. math:: + + \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian_x` + + +.. c:function:: overlap_x_abs: + + + File : :file:`utils/one_e_integration.irp.f` + + .. code:: fortran + + subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + + + .. math :: + + \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_overlap_abs` + + +.. c:function:: print_memory_usage: + + + File : :file:`utils/memory.irp.f` + + .. code:: fortran + + subroutine print_memory_usage() + + + Prints the memory usage in the output + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`write_time` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`resident_memory` + * :c:func:`total_memory` + + +.. c:function:: quick_dsort: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine quick_dsort(x, iorder, isize) + + + Sort array x(isize) using the quicksort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`dsort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`rec_d_quicksort` + + +.. c:function:: quick_i2sort: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine quick_i2sort(x, iorder, isize) + + + Sort array x(isize) using the quicksort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i2sort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`rec_i2_quicksort` + + +.. c:function:: quick_i8sort: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine quick_i8sort(x, iorder, isize) + + + Sort array x(isize) using the quicksort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`i8sort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`rec_i8_quicksort` + + +.. c:function:: quick_isort: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine quick_isort(x, iorder, isize) + + + Sort array x(isize) using the quicksort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`isort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`rec_i_quicksort` + + +.. c:function:: quick_sort: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine quick_sort(x, iorder, isize) + + + Sort array x(isize) using the quicksort algorithm. + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nproc` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`sort` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`rec__quicksort` + + +.. c:function:: recentered_poly2: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b) + + + Recenter two polynomials + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`give_explicit_poly_and_gaussian` + * :c:func:`give_explicit_poly_and_gaussian_x` + + +.. c:function:: resident_memory: + + + File : :file:`utils/memory.irp.f` + + .. code:: fortran + + subroutine resident_memory(value) + + + Returns the current used memory in gigabytes used by the current process. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`check_mem` + * :c:func:`davidson_diag_hjj_sjj` + * :c:func:`print_memory_usage` + * :c:func:`zmq_pt2` + + +.. c:function:: rint: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + double precision function rint(n,rho) + + + .. math:: + + \int_0^1 dx \exp(-p x^2) x^n + + + +.. c:function:: rint1: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + double precision function rint1(n,rho) + + + Standard version of rint + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`inv_int` + * :c:data:`fact_inv` + + +.. c:function:: rint_large_n: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + double precision function rint_large_n(n,rho) + + + Version of rint for large values of n + + +.. c:function:: rint_sum: + + + File : :file:`utils/integration.irp.f` + + .. code:: fortran + + double precision function rint_sum(n_pt_out,rho,d1) + + + Needed for the calculation of two-electron integrals. + + +.. c:function:: rinteg: + + + File : :file:`utils/need.irp.f` + + .. code:: fortran + + double precision function rinteg(n,u) + + + + +.. c:function:: rintgauss: + + + File : :file:`utils/need.irp.f` + + .. code:: fortran + + double precision function rintgauss(n) + + + + +.. c:function:: sabpartial: + + + File : :file:`utils/need.irp.f` + + .. code:: fortran + + double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`binom` + + +.. c:function:: set_order: + + + File : :file:`utils/sort.irp.f_template_347` + + .. code:: fortran + + subroutine set_order(x,iorder,isize) + + + array A has already been sorted, and iorder has contains the new order of + elements of A. This subroutine changes the order of x to match the new order of A. + + +.. c:function:: set_order_big: + + + File : :file:`utils/sort.irp.f_template_412` + + .. code:: fortran + + subroutine set_order_big(x,iorder,isize) + + + array A has already been sorted, and iorder has contains the new order of + elements of A. This subroutine changes the order of x to match the new order of A. + This is a version for very large arrays where the indices need + to be in integer*8 format + + +.. c:function:: sort: + + + File : :file:`utils/sort.irp.f_template_293` + + .. code:: fortran + + subroutine sort(x,iorder,isize) + + + Sort array x(isize). + iorder in input should be (1,2,3,...,isize), and in output + contains the new order of the elements. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`insertion_sort` + * :c:func:`quick_sort` + + +.. c:function:: sorted_dnumber: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine sorted_dnumber(x,isize,n) + + + Returns the number of sorted elements + + +.. c:function:: sorted_i2number: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine sorted_i2number(x,isize,n) + + + Returns the number of sorted elements + + +.. c:function:: sorted_i8number: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine sorted_i8number(x,isize,n) + + + Returns the number of sorted elements + + +.. c:function:: sorted_inumber: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine sorted_inumber(x,isize,n) + + + Returns the number of sorted elements + + +.. c:function:: sorted_number: + + + File : :file:`utils/sort.irp.f_template_261` + + .. code:: fortran + + subroutine sorted_number(x,isize,n) + + + Returns the number of sorted elements + + +.. c:function:: svd: + + + File : :file:`utils/linear_algebra.irp.f` + + .. code:: fortran + + subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) + + + Compute A = U.D.Vt + + LDx : leftmost dimension of x + + Dimsneion of A is m x n + + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`mo_as_svd_vectors_of_mo_matrix` + * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` + * :c:func:`ortho_canonical` + * :c:func:`ortho_lowdin` + * :c:data:`s_half` + * :c:data:`s_half_inv` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`dgesvd` + + +.. c:function:: total_memory: + + + File : :file:`utils/memory.irp.f` + + .. code:: fortran + + subroutine total_memory(value) + + + Returns the current used memory in gigabytes used by the current process. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`print_memory_usage` + + +.. c:function:: u_dot_u: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision function u_dot_u(u,sze) + + + Compute + + +.. c:function:: u_dot_v: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + double precision function u_dot_v(u,v,sze) + + + Compute + + +.. c:function:: wall_time: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + subroutine wall_time(t) + + + The equivalent of cpu_time, but for the wall time. + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`add_integrals_to_map` + * :c:func:`add_integrals_to_map_erf` + * :c:func:`add_integrals_to_map_no_exit_34` + * :c:func:`add_integrals_to_map_three_indices` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:func:`davidson_converged` + * :c:func:`davidson_diag_hjj_sjj` + * :c:data:`output_wall_time_0` + * :c:func:`pt2_collector` + * :c:func:`run_pt2_slave` + * :c:func:`run_slave_main` + * :c:func:`write_time` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`system_clock` + + +.. c:function:: write_git_log: + + + File : :file:`utils/util.irp.f` + + .. code:: fortran + + subroutine write_git_log(iunit) + + + Write the last git commit in file iunit. + diff --git a/docs/source/modules/zmq.rst b/docs/source/modules/zmq.rst new file mode 100644 index 00000000..5a0979df --- /dev/null +++ b/docs/source/modules/zmq.rst @@ -0,0 +1,1503 @@ +.. _module_zmq: + +.. program:: zmq + +.. default-role:: option + +=== +zmq +=== + +Definition of |ZeroMQ| sockets and messages. + + + + + +Providers +--------- + +.. c:var:: is_zmq_slave + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + logical :: is_zmq_slave + + + If |true|, the current process is a |ZeroMQ| slave. + + + +.. c:var:: qp_run_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: qp_run_address + integer :: zmq_port_start + + + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_socket_pull_tcp_address` + + +.. c:var:: zmq_context + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer(ZMQ_PTR) :: zmq_context + integer(omp_lock_kind) :: zmq_lock + + + Context for the ZeroMQ library + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_lock + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer(ZMQ_PTR) :: zmq_context + integer(omp_lock_kind) :: zmq_lock + + + Context for the ZeroMQ library + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_port_start + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: qp_run_address + integer :: zmq_port_start + + + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_socket_pull_tcp_address` + + +.. c:var:: zmq_socket_pair_inproc_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_socket_pull_inproc_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_socket_pull_tcp_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_socket_push_inproc_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_socket_push_tcp_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_socket_sub_tcp_address + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_socket_pull_tcp_address + character*(128) :: zmq_socket_pair_inproc_address + character*(128) :: zmq_socket_push_tcp_address + character*(128) :: zmq_socket_pull_inproc_address + character*(128) :: zmq_socket_push_inproc_address + character*(128) :: zmq_socket_sub_tcp_address + + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + +.. c:var:: zmq_state + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + character*(128) :: zmq_state + + + Threads executing work through the ZeroMQ interface + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + + + +Subroutines / functions +----------------------- + +.. c:function:: add_task_to_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function add_task_to_taskserver(zmq_to_qp_run_socket,task) + + + Get a task from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: connect_to_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + + + Connect to the task server and obtain the worker ID + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: disconnect_from_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id) + + + Disconnect from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: disconnect_from_taskserver_state: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) + + + Disconnect from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: end_parallel_job: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) + + + End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`zmq_context` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:func:`h_s2_u_0_nstates_zmq` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_pull_socket` + * :c:func:`end_zmq_to_qp_run_socket` + * :c:func:`lowercase` + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + * :c:func:`sleep` + + +.. c:function:: end_zmq_pair_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_zmq_pair_socket(zmq_socket_pair) + + + Terminate socket on which the results are sent. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: end_zmq_pull_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_zmq_pull_socket(zmq_socket_pull) + + + Terminate socket on which the results are sent. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_context` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`end_parallel_job` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: end_zmq_push_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_zmq_push_socket(zmq_socket_push,thread) + + + Terminate socket on which the results are sent. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_context` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + * :c:func:`ao_two_e_integrals_in_map_slave` + * :c:func:`davidson_run_slave` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: end_zmq_sub_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_zmq_sub_socket(zmq_socket_sub) + + + Terminate socket on which the results are sent. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_context` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`wait_for_next_state` + * :c:func:`wait_for_state` + * :c:func:`wait_for_states` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: end_zmq_to_qp_run_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + + + Terminate the socket from the application to qp_run + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`ao_two_e_integrals_erf_in_map_collector` + * :c:func:`ao_two_e_integrals_erf_in_map_slave` + * :c:func:`ao_two_e_integrals_in_map_collector` + * :c:func:`ao_two_e_integrals_in_map_slave` + * :c:func:`davidson_run_slave` + * :c:func:`end_parallel_job` + * :c:func:`pt2_collector` + * :c:func:`run_pt2_slave` + * :c:func:`run_selection_slave` + * :c:func:`selection_collector` + + +.. c:function:: get_task_from_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task) + + + Get a task from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: get_tasks_from_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks) + + + Get multiple tasks from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: new_parallel_job: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) + + + Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_context` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:func:`h_s2_u_0_nstates_zmq` + * :c:func:`zmq_pt2` + * :c:func:`zmq_selection` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`lowercase` + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: new_zmq_pair_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function new_zmq_pair_socket(bind) + + + Socket on which the collector and the main communicate + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: new_zmq_pull_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function new_zmq_pull_socket() + + + Socket on which the results are sent. If thread is 1, use inproc + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + * :c:func:`sleep` + + +.. c:function:: new_zmq_push_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function new_zmq_push_socket(thread) + + + Socket on which the results are sent. If thread is 1, use inproc + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: new_zmq_sub_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function new_zmq_sub_socket() + + + Socket to read the state published by the Task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: new_zmq_to_qp_run_socket: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function new_zmq_to_qp_run_socket() + + + Socket on which the qp_run process replies + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + * :c:data:`zmq_context` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`omp_set_lock` + * :c:func:`omp_unset_lock` + + +.. c:function:: reset_zmq_addresses: + + + File : :file:`zmq/utils.irp.f` + + Socket which pulls the results (2) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + * :c:data:`zmq_socket_pull_tcp_address` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`switch_qp_run_to_master` + + +.. c:function:: switch_qp_run_to_master: + + + File : :file:`zmq/utils.irp.f` + + Address of the master qp_run socket + Example : tcp://130.120.229.139:12345 + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`is_zmq_slave` + * :c:data:`qp_run_address` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_cipsi` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`getenv` + * :c:func:`reset_zmq_addresses` + + +.. c:function:: task_done_to_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) + + + Get a task from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: tasks_done_to_taskserver: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id, n_tasks) + + + Get a task from the task server + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: wait_for_next_state: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine wait_for_next_state(state) + + + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_sub_socket` + + +.. c:function:: wait_for_state: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine wait_for_state(state_wait,state) + + + Wait for the ZMQ state to be ready + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_sub_socket` + + +.. c:function:: wait_for_states: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + subroutine wait_for_states(state_wait,state,n) + + + Wait for the ZMQ state to be ready + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`run_slave_main` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`end_zmq_sub_socket` + + +.. c:function:: zmq_abort: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_abort(zmq_to_qp_run_socket) + + + Aborts a running parallel computation + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`sleep` + + +.. c:function:: zmq_delete_task: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) + + + When a task is done, it has to be removed from the list of tasks on the qp_run + queue. This guarantees that the results have been received in the pull. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_delete_tasks: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + + + When a task is done, it has to be removed from the list of tasks on the qp_run + queue. This guarantees that the results have been received in the pull. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_delete_tasks_async_recv: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + + + When a task is done, it has to be removed from the list of tasks on the qp_run + queue. This guarantees that the results have been received in the pull. + + +.. c:function:: zmq_delete_tasks_async_send: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + + + When a task is done, it has to be removed from the list of tasks on the qp_run + queue. This guarantees that the results have been received in the pull. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_get8_dvector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Get a float vector from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get8_ivector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Get a vector of integers from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_dmatrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Get a float vector from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_dvector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Get a float vector from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_i8matrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Get a float vector from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_imatrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Get a float vector from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_int: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x) + + + Get a vector of integers from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_get_int_nompi: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x) + + + Get a vector of integers from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_get_ivector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Get a vector of integers from the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + * :c:data:`mpi_master` + + +.. c:function:: zmq_port: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + function zmq_port(ishift) + + + Return the value of the ZMQ port from the corresponding integer + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`qp_run_address` + + +.. c:function:: zmq_put8_dvector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Put a float vector on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put8_ivector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Put a vector of integers on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_dmatrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Put a float vector on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_dvector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Put a float vector on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_i8matrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Put a float vector on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_imatrix: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + + + Put a float vector on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_int: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x) + + + Put a vector of integers on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_put_ivector: + + + File : :file:`zmq/put_get.irp.f` + + .. code:: fortran + + integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + + + Put a vector of integers on the qp_run scheduler + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`zmq_state` + + +.. c:function:: zmq_set_running: + + + File : :file:`zmq/utils.irp.f` + + .. code:: fortran + + integer function zmq_set_running(zmq_to_qp_run_socket) + + + Set the job to Running in QP-run + diff --git a/docs/source/perf/davidson.dat b/docs/source/perf/davidson.dat new file mode 100644 index 00000000..dae57ad4 --- /dev/null +++ b/docs/source/perf/davidson.dat @@ -0,0 +1,24 @@ +#Olympe +#Number of 36-core Nodes 9 356 952 determinants 42 959 496 determinants + 1 775.55 11198.70 + 5 169.88 2288.58 + 10 93.22 1213.95 + 20 56.86 626.41 + 30 43.76 445.65 + 40 36.18 350.25 + 50 33.67 295.25 + + +#Irene +#Number of 48-core Nodes 9 356 952 determinants 42 959 496 determinants + 1 572.98 9154.30 + 10 72.55 922.07 + 25 38.88 412.34 + 50 27.95 241.35 + 75 27.54 183.63 + 100 27.86 165.68 + 150 28.14 134.05 + 200 27.77 134.64 + + + diff --git a/docs/source/perf/davidson.plt b/docs/source/perf/davidson.plt new file mode 100644 index 00000000..380da638 --- /dev/null +++ b/docs/source/perf/davidson.plt @@ -0,0 +1,194 @@ +#!/usr/bin/gnuplot -persist +# +# +# G N U P L O T +# Version 5.2 patchlevel 4 last modified 2018-06-01 +# +# Copyright (C) 1986-1993, 1998, 2004, 2007-2018 +# Thomas Williams, Colin Kelley and many others +# +# gnuplot home: http://www.gnuplot.info +# faq, bugs, etc: type "help FAQ" +# immediate help: type "help" (plot window: hit 'h') +set terminal png +set output '../_static/speedup_davidson.png' +unset clip points +set clip one +unset clip two +#set errorbars front 1.000000 +set border 31 front lt black linewidth 1.000 dashtype solid +set zdata +set ydata +set xdata +set y2data +set x2data +set boxwidth +set style fill empty border +set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1 +set style circle radius graph 0.02 +set style ellipse size graph 0.05, 0.03 angle 0 units xy +set dummy x, y +set format x "% h" +set format y "% h" +set format x2 "% h" +set format y2 "% h" +set format z "% h" +set format cb "% h" +set format r "% h" +#set ttics format "% h" +set timefmt "%d/%m/%y,%H:%M" +set angles radians +set tics back +set grid nopolar +set grid xtics nomxtics ytics nomytics noztics nomztics nortics nomrtics \ + nox2tics nomx2tics noy2tics nomy2tics nocbtics nomcbtics +set grid layerdefault lt 0 linecolor 0 linewidth 0.500 dashtype solid, lt 0 linecolor 0 linewidth 0.500 dashtype solid +unset raxis +#set theta counterclockwise right +set style parallel front lt black linewidth 2.000 dashtype solid +set key title "" center +#set key inside right bottom vertical Right noreverse enhanced autotitle nobox +set key noinvert samplen 4 spacing 1 width 0 height 0 +set key maxcolumns 0 maxrows 0 +set key noopaque +unset label +unset arrow +set style increment default +unset style line +unset style arrow +#set style histogram clustered gap 2 title textcolor lt -1 +unset object +#set style textbox transparent margins 1.0, 1.0 border lt -1 linewidth 1.0 +set offsets 0, 0, 0, 0 +set pointsize 1 +set pointintervalbox 1 +set encoding default +unset polar +unset parametric +unset decimalsign +#unset micro +#unset minussign +set view 60, 30, 1, 1 +#set view azimuth 0 +#set rgbmax 255 +set samples 100, 100 +set isosamples 10, 10 +set surface +unset contour +set cntrlabel format '%8.3g' font '' start 5 interval 20 +set mapping cartesian +set datafile separator whitespace +unset hidden3d +set cntrparam order 4 +set cntrparam linear +#set cntrparam levels auto 5 unsorted +#set cntrparam firstlinetype 0 +set cntrparam points 5 +set size ratio 0 1,1 +set origin 0,0 +set style data points +set style function lines +unset xzeroaxis +unset yzeroaxis +unset zzeroaxis +unset x2zeroaxis +unset y2zeroaxis +set xyplane relative 0.5 +set tics scale 1, 0.5, 1, 1, 1 +set mxtics default +set mytics default +set mztics default +set mx2tics default +set my2tics default +set mcbtics default +#set mrtics default +#set nomttics +set xtics border in scale 1,0.5 mirror norotate autojustify +#set xtics norangelimit autofreq +set ytics border in scale 1,0.5 mirror norotate autojustify +#set ytics norangelimit autofreq +set ztics border in scale 1,0.5 nomirror norotate autojustify +#set ztics norangelimit autofreq +unset x2tics +unset y2tics +set cbtics border in scale 1,0.5 mirror norotate autojustify +set cbtics norangelimit autofreq +set rtics axis in scale 1,0.5 nomirror norotate autojustify +set rtics norangelimit autofreq +#unset ttics +#unset paxis 1 tics +#unset paxis 2 tics +#unset paxis 3 tics +#unset paxis 4 tics +#unset paxis 5 tics +#unset paxis 6 tics +#unset paxis 7 tics +set title "" +set title font "" norotate +set timestamp bottom +set timestamp "" +set timestamp font "" norotate +set trange [ * : * ] noreverse nowriteback +set urange [ * : * ] noreverse nowriteback +set vrange [ * : * ] noreverse nowriteback +set xlabel "Number of 36- or 48-core nodes" +set xlabel font "" textcolor lt -1 norotate +set x2label "" +set x2label font "" textcolor lt -1 norotate +set xrange [ * : * ] noreverse writeback +set x2range [ * : * ] noreverse writeback +set ylabel "Speedup" +set ylabel font "" textcolor lt -1 rotate +set y2label "" +set y2label font "" textcolor lt -1 rotate +set yrange [ * : * ] noreverse writeback +set y2range [ * : * ] noreverse writeback +set zlabel "" +set zlabel font "" textcolor lt -1 norotate +set zrange [ * : * ] noreverse writeback +set cblabel "" +set cblabel font "" textcolor lt -1 rotate +set cbrange [ * : * ] noreverse writeback +#set rlabel "" +#set rlabel font "" textcolor lt -1 norotate +set rrange [ * : * ] noreverse writeback +set paxis 1 range [ * : * ] noreverse nowriteback +set paxis 2 range [ * : * ] noreverse nowriteback +set paxis 3 range [ * : * ] noreverse nowriteback +set paxis 4 range [ * : * ] noreverse nowriteback +set paxis 5 range [ * : * ] noreverse nowriteback +set paxis 6 range [ * : * ] noreverse nowriteback +set paxis 7 range [ * : * ] noreverse nowriteback +unset logscale +#unset jitter +set zero 1e-08 +set lmargin -1 +set bmargin -1 +set rmargin -1 +set tmargin -1 +#set locale "en_US.UTF-8" +set pm3d explicit at s +set pm3d scansautomatic +set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean +#set pm3d nolighting +set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB +set palette rgbformulae 7, 5, 15 +set colorbox default +#set colorbox vertical origin screen 0.9, 0.2 size screen 0.05, 0.6 front noinvert bdefault +set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted +set loadpath +set fontpath +set psdir +set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5 +GNUTERM = "qt" +x = 0.0 +set key bottom +set yrange [:80] +## Last datafile plotted: "data_davidson" +plot \ + 'davidson.dat' index 0 u 1:(11198.698/$3) title '42 959 496 dets, Olympe' w lp, \ + 'davidson.dat' index 0 u 1:(775.5464/$2) title '9 356 952 dets, Olympe' w lp, \ + 'davidson.dat' index 1 u 1:(9154.30/$3) title '42 959 496 dets, Irene' w lp, \ + 'davidson.dat' index 1 u 1:(572.98/$2) title '9 356 952 dets, Irene' w lp +# x title "Ideal", \ +# EOF diff --git a/docs/source/perf/energy.dat b/docs/source/perf/energy.dat new file mode 100644 index 00000000..2e1790ca --- /dev/null +++ b/docs/source/perf/energy.dat @@ -0,0 +1,26 @@ +# Num of dets Ground state Excited state + 7 -149.489186 -149.207354 + 123 -149.536265 -149.261860 + 3083 -149.685606 -149.404450 + 29409 -149.826151 -149.547275 + 168595 -149.900352 -149.626058 + 1322537 -149.946655 -149.675032 + 8495334 -149.972032 -149.704145 + 9356952 -149.973375 -149.706822 + 42779636 -149.987370 -149.721470 + 186978487 -149.998582 -149.733039 + + +# Num of dets Ground state Excited state + 7 -150.161107 -149.904883 + 123 -150.116958 -149.849465 + 3083 -150.0435 -149.7808 + 29409 -150.0222 -149.7583 + 168595 -150.0199 -149.7545 + 1322537 -150.01789 -149.75255 + 8495334 -150.01597 -149.75087 + 9356952 -150.01589 -149.75066 + 42959496 -150.01675 -149.75188 + 186978487 -150.01751 -149.75290 + + diff --git a/docs/source/perf/energy.plt b/docs/source/perf/energy.plt new file mode 100644 index 00000000..a5379a63 --- /dev/null +++ b/docs/source/perf/energy.plt @@ -0,0 +1,173 @@ +#!/usr/bin/gnuplot -persist +# +# +# G N U P L O T +# Version 5.0 patchlevel 3 last modified 2016-02-21 +# +# Copyright (C) 1986-1993, 1998, 2004, 2007-2016 +# Thomas Williams, Colin Kelley and many others +# +# gnuplot home: http://www.gnuplot.info +# faq, bugs, etc: type "help FAQ" +# immediate help: type "help" (plot window: hit 'h') +set terminal png +set output '../_static/cn3_energy.png' +unset clip points +set clip one +unset clip two +set bar 1.000000 front +set border 31 front lt black linewidth 1.000 dashtype solid +set zdata +set ydata +set xdata +set y2data +set x2data +set boxwidth +set style fill empty border +set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1 +set style circle radius graph 0.02, first 0.00000, 0.00000 +set style ellipse size graph 0.05, 0.03, first 0.00000 angle 0 units xy +set dummy x, y +set format x "% h" +set format y "% h" +set format x2 "% h" +set format y2 "% h" +set format z "% h" +set format cb "% h" +set format r "% h" +set timefmt "%d/%m/%y,%H:%M" +set angles radians +set tics back +set grid nopolar +set grid xtics nomxtics ytics nomytics noztics nomztics \ + nox2tics nomx2tics noy2tics nomy2tics nocbtics nomcbtics +set grid layerdefault lt 0 linewidth 0.500 dashtype solid, lt 0 linewidth 0.500 dashtype solid +set raxis +set style parallel front lt black linewidth 2.000 dashtype solid +set key title "" center +set key inside right top vertical Right noreverse enhanced autotitle nobox +set key noinvert samplen 4 spacing 1 width 0 height 0 +set key maxcolumns 0 maxrows 0 +set key noopaque +unset label +unset arrow +set style increment default +unset style line +unset style arrow +set style histogram clustered gap 2 title textcolor lt -1 +unset object +set style textbox transparent margins 1.0, 1.0 border +unset logscale +set logscale x 10 +set offsets 0, 0, 0, 0 +set pointsize 1 +set pointintervalbox 1 +set encoding default +unset polar +unset parametric +unset decimalsign +set view 60, 30, 1, 1 +set samples 100, 100 +set isosamples 10, 10 +set surface +unset contour +set cntrlabel format '%8.3g' font '' start 5 interval 20 +set mapping cartesian +set datafile separator whitespace +unset hidden3d +set cntrparam order 4 +set cntrparam linear +set cntrparam levels auto 5 +set cntrparam points 5 +set size ratio 0 1,1 +set origin 0,0 +set style data points +set style function lines +unset xzeroaxis +unset yzeroaxis +unset zzeroaxis +unset x2zeroaxis +unset y2zeroaxis +set xyplane relative 0.5 +set tics scale 1, 0.5, 1, 1, 1 +set mxtics default +set mytics default +set mztics default +set mx2tics default +set my2tics default +set mcbtics default +set mrtics default +set xtics border in scale 1,0.5 mirror norotate autojustify +set xtics norangelimit autofreq +set ytics border in scale 1,0.5 mirror norotate autojustify +set ytics norangelimit autofreq +set ztics border in scale 1,0.5 nomirror norotate autojustify +set ztics norangelimit autofreq +unset x2tics +unset y2tics +set cbtics border in scale 1,0.5 mirror norotate autojustify +set cbtics norangelimit autofreq +set rtics axis in scale 1,0.5 nomirror norotate autojustify +set rtics norangelimit autofreq +unset paxis 1 tics +unset paxis 2 tics +unset paxis 3 tics +unset paxis 4 tics +unset paxis 5 tics +unset paxis 6 tics +unset paxis 7 tics +set title "" +set title font "" norotate +set timestamp bottom +set timestamp "" +set timestamp font "" norotate +set rrange [ * : * ] noreverse nowriteback +set trange [ * : * ] noreverse nowriteback +set urange [ * : * ] noreverse nowriteback +set vrange [ * : * ] noreverse nowriteback +set xlabel "Number of determinants" +set xlabel font "" textcolor lt -1 norotate +set x2label "" +set x2label font "" textcolor lt -1 norotate +set xrange [ * : * ] noreverse nowriteback +set x2range [ * : * ] noreverse nowriteback +set ylabel "Energy (au)" +set ylabel font "" textcolor lt -1 rotate by -270 +set y2label "" +set y2label font "" textcolor lt -1 rotate by -270 +set yrange [ * : * ] noreverse nowriteback +set y2range [ * : * ] noreverse nowriteback +set zlabel "" +set zlabel font "" textcolor lt -1 norotate +set zrange [ * : * ] noreverse nowriteback +set cblabel "" +set cblabel font "" textcolor lt -1 rotate by -270 +set cbrange [ * : * ] noreverse nowriteback +set paxis 1 range [ * : * ] noreverse nowriteback +set paxis 2 range [ * : * ] noreverse nowriteback +set paxis 3 range [ * : * ] noreverse nowriteback +set paxis 4 range [ * : * ] noreverse nowriteback +set paxis 5 range [ * : * ] noreverse nowriteback +set paxis 6 range [ * : * ] noreverse nowriteback +set paxis 7 range [ * : * ] noreverse nowriteback +set zero 1e-08 +set lmargin -1 +set bmargin -1 +set rmargin -1 +set tmargin -1 +set pm3d explicit at s +set pm3d scansautomatic +set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean +set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB +set palette rgbformulae 7, 5, 15 +set colorbox default +set colorbox vertical origin screen 0.9, 0.2, 0 size screen 0.05, 0.6, 0 front bdefault +set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted +set loadpath +set fontpath +set psdir +set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5 +GNUTERM = "qt" +x = 0.0 +plot 'energy.dat' index 0 u 1:3 w lp title 'Excited state, E_{var}', 'energy.dat' index 0 u 1:2 w lp title 'Ground state, E_{var}', 'energy.dat' index 1 u 1:3 w errorlines title 'Excited state, E_{var}+PT2', 'energy.dat' index 1 u 1:2 w errorlines title 'Ground state, E_{var}+PT2' +# EOF diff --git a/docs/source/perf/pt2.dat b/docs/source/perf/pt2.dat new file mode 100644 index 00000000..3995121a --- /dev/null +++ b/docs/source/perf/pt2.dat @@ -0,0 +1,20 @@ +# Olympe (9356952-det wf) +1 7883.7443 9829.1905 +5 1629.0612 2022.3561 +10 832.8855 1029.9124 +20 440.7613 537.3718 +30 303.3079 378.6931 +40 246.1153 296.3148 +50 201.8428 241.5513 + + +# Irene (9356952-det and 42959496-det wf) +1 4935.8080 6152.2916 24586.619 37440.5884 +10 525.9498 652.2256 2458.6619 3086.1905 +25 237.4663 286.0648 1041.6905 1295.4332 +50 144.3955 174.1193 588.3493 724.2491 +75 109.1328 129.1688 446.7379 537.5888 +100 100.7537 103.4340 367.2123 450.3191 +150 82.0399 91.7735 298.6261 358.2490 +200 75.6173 85.2520 268.9631 312.2254 + diff --git a/docs/source/perf/pt2.plt b/docs/source/perf/pt2.plt new file mode 100644 index 00000000..628a6ef8 --- /dev/null +++ b/docs/source/perf/pt2.plt @@ -0,0 +1,176 @@ +#!/usr/bin/gnuplot -persist +# +# +# G N U P L O T +# Version 5.0 patchlevel 3 last modified 2016-02-21 +# +# Copyright (C) 1986-1993, 1998, 2004, 2007-2016 +# Thomas Williams, Colin Kelley and many others +# +# gnuplot home: http://www.gnuplot.info +# faq, bugs, etc: type "help FAQ" +# immediate help: type "help" (plot window: hit 'h') +set terminal png +set output '../_static/speedup_pt2.png' +unset clip points +set clip one +unset clip two +set bar 1.000000 front +set border 31 front lt black linewidth 1.000 dashtype solid +set zdata +set ydata +set xdata +set y2data +set x2data +set boxwidth +set style fill empty border +set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1 +set style circle radius graph 0.02, first 0.00000, 0.00000 +set style ellipse size graph 0.05, 0.03, first 0.00000 angle 0 units xy +set dummy x, y +set format x "% h" +set format y "% h" +set format x2 "% h" +set format y2 "% h" +set format z "% h" +set format cb "% h" +set format r "% h" +set timefmt "%d/%m/%y,%H:%M" +set angles radians +set tics back +unset grid +set raxis +set style parallel front lt black linewidth 2.000 dashtype solid +set key title "" center +set key inside right top vertical Right noreverse enhanced autotitle nobox +set key noinvert samplen 4 spacing 1 width 0 height 0 +set key maxcolumns 0 maxrows 0 +set key noopaque +unset label +unset arrow +set style increment default +unset style line +unset style arrow +set style histogram clustered gap 2 title textcolor lt -1 +unset object +set style textbox transparent margins 1.0, 1.0 border +unset logscale +set offsets 0, 0, 0, 0 +set pointsize 1 +set pointintervalbox 1 +set encoding default +unset polar +unset parametric +unset decimalsign +set view 60, 30, 1, 1 +set samples 100, 100 +set isosamples 10, 10 +set surface +unset contour +set cntrlabel format '%8.3g' font '' start 5 interval 20 +set mapping cartesian +set datafile separator whitespace +unset hidden3d +set cntrparam order 4 +set cntrparam linear +set cntrparam levels auto 5 +set cntrparam points 5 +set size ratio 0 1,1 +set origin 0,0 +set style data points +set style function lines +unset xzeroaxis +unset yzeroaxis +unset zzeroaxis +unset x2zeroaxis +unset y2zeroaxis +set xyplane relative 0.5 +set tics scale 1, 0.5, 1, 1, 1 +set mxtics default +set mytics default +set mztics default +set mx2tics default +set my2tics default +set mcbtics default +set mrtics default +set xtics border in scale 1,0.5 mirror norotate autojustify +set xtics norangelimit autofreq +set ytics border in scale 1,0.5 mirror norotate autojustify +set ytics norangelimit autofreq +set ztics border in scale 1,0.5 nomirror norotate autojustify +set ztics norangelimit autofreq +unset x2tics +unset y2tics +set cbtics border in scale 1,0.5 mirror norotate autojustify +set cbtics norangelimit autofreq +set rtics axis in scale 1,0.5 nomirror norotate autojustify +set rtics norangelimit autofreq +unset paxis 1 tics +unset paxis 2 tics +unset paxis 3 tics +unset paxis 4 tics +unset paxis 5 tics +unset paxis 6 tics +unset paxis 7 tics +set title "" +set title font "" norotate +set timestamp bottom +set timestamp "" +set timestamp font "" norotate +set rrange [ * : * ] noreverse nowriteback +set trange [ * : * ] noreverse nowriteback +set urange [ * : * ] noreverse nowriteback +set vrange [ * : * ] noreverse nowriteback +set xlabel "Number of 36- or 48-core nodes" +set xlabel font "" textcolor lt -1 norotate +set x2label "" +set x2label font "" textcolor lt -1 norotate +set xrange [ * : * ] noreverse nowriteback +set x2range [ * : * ] noreverse nowriteback +set ylabel "Speedup" +set ylabel font "" textcolor lt -1 rotate by -270 +set y2label "" +set y2label font "" textcolor lt -1 rotate by -270 +set yrange [ * : * ] noreverse nowriteback +set y2range [ * : * ] noreverse nowriteback +set zlabel "" +set zlabel font "" textcolor lt -1 norotate +set zrange [ * : * ] noreverse nowriteback +set cblabel "" +set cblabel font "" textcolor lt -1 rotate by -270 +set cbrange [ * : * ] noreverse nowriteback +set paxis 1 range [ * : * ] noreverse nowriteback +set paxis 2 range [ * : * ] noreverse nowriteback +set paxis 3 range [ * : * ] noreverse nowriteback +set paxis 4 range [ * : * ] noreverse nowriteback +set paxis 5 range [ * : * ] noreverse nowriteback +set paxis 6 range [ * : * ] noreverse nowriteback +set paxis 7 range [ * : * ] noreverse nowriteback +set zero 1e-08 +set lmargin -1 +set bmargin -1 +set rmargin -1 +set tmargin -1 +set pm3d explicit at s +set pm3d scansautomatic +set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean +set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB +set palette rgbformulae 7, 5, 15 +set colorbox default +set colorbox vertical origin screen 0.9, 0.2, 0 size screen 0.05, 0.6, 0 front bdefault +set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted +set loadpath +set fontpath +set psdir +set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5 +set key bottom +set grid +GNUTERM = "qt" +x = 0.0 + + + +plot 'pt2.dat' index 0 u 1:(7883.7443/$2) w lp title '9 356 952 dets, Olympe', \ + 'pt2.dat' index 1 u 1:(4935.8080/$2) w lp title '9 356 952 dets, Irene', \ + 'pt2.dat' index 1 u 1:(24586.6194/$4) w lp title '42 959 496 dets, Irene', \ +# EOF diff --git a/docs/source/programmers_guide/conventions.rst b/docs/source/programmers_guide/conventions.rst new file mode 100644 index 00000000..ecd6d6b0 --- /dev/null +++ b/docs/source/programmers_guide/conventions.rst @@ -0,0 +1,115 @@ +================== +Coding conventions +================== + + +General conventions +=================== + +All executable files should have a name with lowercase. + +Tabs are forbidden everywhere. + +Try to set the maximum line length to 80 characters. Long lines can be +automatically reformatted in vim by pressing :kbd:`gqj`. + +Use blank lines between blocks to improve readability. + +For existing files, stay faithful to the existing indentation. + + + +Shell scripts +============= + +Executables should have no extension. To know if the file is binary, or in +what shell scripting language it was written, the :command:`file` command can +be used. In addition, all the shell scripts should be under +:file:`${QP_ROOT}/scripts/`. + +The exit code of the script should be 0 upon success only. + +Bash and Python2 are the only shell scripting language permitted for +executables. + + +Bash +---- + +* Bash scripts should start with ``#!/bin/bash`` + +* All error messages should go to standard error, and should be prefixed with + the name of the command. For example, in Bash use + + .. code:: bash + + function echo_err() { + 2>& echo $(basename $0)": error" + } + +* The command-line options should be handled with ``getopt``. + +* The script should check that the command-line arguments are consistent. + +* Long options should be preferred to short options. + +* Always quote strings containing variables, command substitutions, spaces or + shell meta characters, unless careful unquoted expansion is required. + +* Use ``"$@"`` unless you have a specific reason to use ``$*``. + +* Use ``$(command)`` instead of backticks, because they can be easily nested. + +* ``[[ ... ]]`` is preferred over ``[``, ``test`` and ``/usr/bin/[``. + +* Declare function-specific variables with local. Declaration and assignment + should be on different lines. + +* Pipelines should be split one per line if they don't all fit on one line. + +* Put ``; do`` and ``; then`` on the same line as the ``while``, ``for`` or ``if``. + + +Python +------ + +Only Python2 is supported. The reason is that some dependencies use Python2, +and we do not want yet to add an extra dependency to Python3. + +Python scripts should start with ``#!/usr/bin/env python2`` to mention +explicitly that Python2 has to be used. + +:command:`pylint` should be used to increase the quality of the source code. + + + +IRPF90 +====== + +The code can be automatically indented with :command:`irp_indent`. + +Lines sould not be longer than 80 characters. + +Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written in +LaTeX format, between `$` symbols. + +All the providers, subroutines and functions should have a +`BEGIN_DOC...END_DOC` block. + +Providers should never be present in the same file as a main program. + +String must not use double quotes (`"`) but single quotes (`'`). + +After a `read` statement there should be no comma. + +Only standard Fortran is allowed : Intel or GNU extensions are forbidden. + +The name of a program should be the same as the name of the file. For example, +for the :ref:`fci` program, we have + +.. code-block:: fortan + + program fci + +and the file is named :file:`fci.irp.f`. + diff --git a/docs/source/programmers_guide/ezfio.rst b/docs/source/programmers_guide/ezfio.rst new file mode 100644 index 00000000..e96883bb --- /dev/null +++ b/docs/source/programmers_guide/ezfio.rst @@ -0,0 +1,112 @@ +===== +EZFIO +===== + + +EZFIO.cfg +========= + +The simplest way to add control parameters in the |EZFIO| directory is to create a +:file:`EZFIO.cfg` file in the module. An example can be found in existing modules +such as :ref:`hartree_fock`:: + + [max_dim_diis] + type: integer + doc: Maximum size of the |DIIS| extrapolation procedure + interface: ezfio,provider,ocaml + default: 15 + + [threshold_diis] + type: Threshold + doc: Threshold on the convergence of the |DIIS| error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used. + interface: ezfio,provider,ocaml + default: 0. + + [thresh_scf] + type: Threshold + doc: Threshold on the convergence of the Hartree Fock energy. + interface: ezfio,provider,ocaml + default: 1.e-10 + + + +The syntax obeys the following rules: + +Required +-------- + +.. option:: [] + + The name of the provider in irp.f90 and in the EZFIO lib + +.. option:: doc: + + The plain text documentation + +.. option:: type: + + A type supported by the |OCaml| modules. The complete list of supported + types can be obtained by:: + + ei_handler.py list_supported_types + + +.. option:: interface: + + The interface is a list of strings sepeared by "," which can contain : + + - ``ezfio`` : to build the |EZFIO| API + - ``provider`` : to build the corresponding providers + - ``ocaml`` : to build the corresponding bindings in |OCaml| + +If an ``EZFIO.cfg`` file is used, the compilation of the module will generate +the ``ezfio_interface.irp.f`` file which contains the generated providers. +This file should not be added to the repository + +Optional +-------- + +.. option:: default: + + The default value needed if ``ocaml`` is in interface list. + No default can be set for arrays. + +.. option:: size: + + The size of the variable, which is one by default (scalar). + + Examples : ``1``; ``=sum(ao_num)``; ``(ao_basis.ao_num,3)`` + + .. warning:: + + The module and the value are separed by a ``.`` not a ``_``. + For example ``(determinants.n_det)`` + +.. option:: ezfio_name: + + The name in the |EZFIO| API (by default is ````) + + +\*.ezfio_config +=============== + +It is possible to directly add to the current module |EZFIO| configuration +files, named with the ``.ezfio_config`` suffix. An example is in the +:ref:`bitmask` module. + +.. code:: text + + bitmasks + N_int integer + bit_kind integer + N_mask_gen integer + generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen) + N_mask_cas integer + cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas) + + + + + + + diff --git a/docs/source/programmers_guide/index.rst b/docs/source/programmers_guide/index.rst new file mode 100644 index 00000000..2bfd9282 --- /dev/null +++ b/docs/source/programmers_guide/index.rst @@ -0,0 +1,22 @@ +===================== +Index for programmers +===================== + +Index of Modules +---------------- + +.. toctree:: + :maxdepth: 1 + :glob: + + /modules/* + /programmers_guide/qp_* + /programmers_guide/conventions + + +.. Auto-generated file + +.. include:: index_providers.rst + + + diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst new file mode 100644 index 00000000..a249d338 --- /dev/null +++ b/docs/source/programmers_guide/index_providers.rst @@ -0,0 +1,1398 @@ +Index of Providers +------------------ + +* :c:data:`abs_psi_coef_max` +* :c:data:`abs_psi_coef_min` +* :c:data:`alpha_knowles` +* :c:data:`angular_quadrature_points` +* :c:data:`ao_cart_to_sphe_coef` +* :c:data:`ao_cart_to_sphe_inv` +* :c:data:`ao_cart_to_sphe_num` +* :c:data:`ao_cart_to_sphe_overlap` +* :c:data:`ao_cartesian` +* :c:data:`ao_coef` +* :c:data:`ao_coef_normalization_factor` +* :c:data:`ao_coef_normalization_libint_factor` +* :c:data:`ao_coef_normalized` +* :c:data:`ao_coef_normalized_ordered` +* :c:data:`ao_coef_normalized_ordered_transp` +* :c:data:`ao_coef_normalized_ordered_transp_per_nucl` +* :c:data:`ao_deriv2_x` +* :c:data:`ao_deriv2_y` +* :c:data:`ao_deriv2_z` +* :c:data:`ao_deriv_1_x` +* :c:data:`ao_deriv_1_y` +* :c:data:`ao_deriv_1_z` +* :c:data:`ao_dipole_x` +* :c:data:`ao_dipole_y` +* :c:data:`ao_dipole_z` +* :c:data:`ao_effective_one_e_potential` +* :c:data:`ao_effective_one_e_potential_without_kin` +* :c:data:`ao_expo` +* :c:data:`ao_expo_ordered` +* :c:data:`ao_expo_ordered_transp` +* :c:data:`ao_expo_ordered_transp_per_nucl` +* :c:data:`ao_integrals_cache` +* :c:data:`ao_integrals_cache_max` +* :c:data:`ao_integrals_cache_min` +* :c:data:`ao_integrals_erf_cache` +* :c:data:`ao_integrals_erf_cache_max` +* :c:data:`ao_integrals_erf_cache_min` +* :c:data:`ao_integrals_erf_map` +* :c:data:`ao_integrals_map` +* :c:data:`ao_integrals_n_e` +* :c:data:`ao_integrals_n_e_per_atom` +* :c:data:`ao_integrals_threshold` +* :c:data:`ao_kinetic_integrals` +* :c:data:`ao_l` +* :c:data:`ao_l_char` +* :c:data:`ao_l_char_space` +* :c:data:`ao_l_max` +* :c:data:`ao_md5` +* :c:data:`ao_nucl` +* :c:data:`ao_num` +* :c:data:`ao_one_e_integrals` +* :c:data:`ao_one_e_integrals_diag` +* :c:data:`ao_ortho_canonical_coef` +* :c:data:`ao_ortho_canonical_coef_inv` +* :c:data:`ao_ortho_canonical_nucl_elec_integrals` +* :c:data:`ao_ortho_canonical_num` +* :c:data:`ao_ortho_canonical_overlap` +* :c:data:`ao_ortho_lowdin_coef` +* :c:data:`ao_ortho_lowdin_nucl_elec_integrals` +* :c:data:`ao_ortho_lowdin_overlap` +* :c:data:`ao_overlap` +* :c:data:`ao_overlap_abs` +* :c:data:`ao_overlap_x` +* :c:data:`ao_overlap_y` +* :c:data:`ao_overlap_z` +* :c:data:`ao_potential_alpha_xc` +* :c:data:`ao_potential_beta_xc` +* :c:data:`ao_power` +* :c:data:`ao_power_ordered_transp_per_nucl` +* :c:data:`ao_prim_num` +* :c:data:`ao_prim_num_max` +* :c:data:`ao_pseudo_integrals` +* :c:data:`ao_pseudo_integrals_local` +* :c:data:`ao_pseudo_integrals_non_local` +* :c:data:`ao_spread_x` +* :c:data:`ao_spread_y` +* :c:data:`ao_spread_z` +* :c:data:`ao_two_e_integral_alpha` +* :c:data:`ao_two_e_integral_beta` +* :c:data:`ao_two_e_integral_erf_schwartz` +* :c:data:`ao_two_e_integral_schwartz` +* :c:data:`ao_two_e_integrals_erf_in_map` +* :c:data:`ao_two_e_integrals_in_map` +* :c:data:`aos_dsr_vc_alpha_pbe_w` +* :c:data:`aos_dsr_vc_beta_pbe_w` +* :c:data:`aos_dsr_vx_alpha_pbe_w` +* :c:data:`aos_dsr_vx_beta_pbe_w` +* :c:data:`aos_dvc_alpha_pbe_w` +* :c:data:`aos_dvc_beta_pbe_w` +* :c:data:`aos_dvx_alpha_pbe_w` +* :c:data:`aos_dvx_beta_pbe_w` +* :c:data:`aos_grad_in_r_array` +* :c:data:`aos_grad_in_r_array_transp` +* :c:data:`aos_grad_in_r_array_transp_xyz` +* :c:data:`aos_in_r_array` +* :c:data:`aos_in_r_array_transp` +* :c:data:`aos_lapl_in_r_array` +* :c:data:`aos_lapl_in_r_array_transp` +* :c:data:`aos_sr_vc_alpha_lda_w` +* :c:data:`aos_sr_vc_alpha_pbe_w` +* :c:data:`aos_sr_vc_beta_lda_w` +* :c:data:`aos_sr_vc_beta_pbe_w` +* :c:data:`aos_sr_vx_alpha_lda_w` +* :c:data:`aos_sr_vx_alpha_pbe_w` +* :c:data:`aos_sr_vx_beta_lda_w` +* :c:data:`aos_sr_vx_beta_pbe_w` +* :c:data:`aos_vc_alpha_lda_w` +* :c:data:`aos_vc_alpha_pbe_w` +* :c:data:`aos_vc_beta_lda_w` +* :c:data:`aos_vc_beta_pbe_w` +* :c:data:`aos_vx_alpha_lda_w` +* :c:data:`aos_vx_alpha_pbe_w` +* :c:data:`aos_vx_beta_lda_w` +* :c:data:`aos_vx_beta_pbe_w` +* :c:data:`barycentric_electronic_energy` +* :c:data:`big_array_coulomb_integrals` +* :c:data:`big_array_exchange_integrals` +* :c:data:`binom` +* :c:data:`binom_int` +* :c:data:`binom_int_transp` +* :c:data:`binom_transp` +* :c:data:`c0_weight` +* :c:data:`cart_to_sphe_0` +* :c:data:`cart_to_sphe_1` +* :c:data:`cart_to_sphe_2` +* :c:data:`cart_to_sphe_3` +* :c:data:`cart_to_sphe_4` +* :c:data:`cart_to_sphe_5` +* :c:data:`cart_to_sphe_6` +* :c:data:`cart_to_sphe_7` +* :c:data:`cart_to_sphe_8` +* :c:data:`cart_to_sphe_9` +* :c:data:`cas_bitmask` +* :c:data:`center_of_mass` +* :c:data:`ci_eigenvectors` +* :c:data:`ci_eigenvectors_s2` +* :c:data:`ci_electronic_energy` +* :c:data:`ci_energy` +* :c:data:`closed_shell_ref_bitmask` +* :c:data:`coef_hf_selector` +* :c:data:`core_bitmask` +* :c:data:`core_energy` +* :c:data:`core_energy_erf` +* :c:data:`core_fock_operator` +* :c:data:`core_fock_operator_erf` +* :c:data:`core_inact_act_bitmask_4` +* :c:data:`core_inact_virt_bitmask` +* :c:data:`correlation_energy_ratio_max` +* :c:data:`correlation_functional` +* :c:data:`damping_for_rs_dft` +* :c:data:`data_energy_proj` +* :c:data:`data_energy_var` +* :c:data:`data_one_e_dm_alpha_mo` +* :c:data:`data_one_e_dm_beta_mo` +* :c:data:`davidson_criterion` +* :c:data:`davidson_sze_max` +* :c:data:`degree_max_generators` +* :c:data:`degree_max_integration_lebedev` +* :c:data:`delta_e_per_selector` +* :c:data:`density_for_dft` +* :c:data:`det_alpha_norm` +* :c:data:`det_beta_norm` +* :c:data:`det_to_occ_pattern` +* :c:data:`dft_type` +* :c:data:`diag_algorithm` +* :c:data:`diagonal_h_matrix_on_psi_det` +* :c:data:`disk_access_nuclear_repulsion` +* :c:data:`disk_based_davidson` +* :c:data:`distributed_davidson` +* :c:data:`do_direct_integrals` +* :c:data:`do_pseudo` +* :c:data:`do_pt2` +* :c:data:`double_exc_bitmask` +* :c:data:`double_index_selectors` +* :c:data:`dr_radial_integral` +* :c:data:`dressed_column_idx` +* :c:data:`dressing_column_h` +* :c:data:`dressing_column_s` +* :c:data:`dtranspose` +* :c:data:`e_corr_double_only` +* :c:data:`e_corr_per_selectors` +* :c:data:`e_corr_second_order` +* :c:data:`e_correlation_dft` +* :c:data:`e_exchange_dft` +* :c:data:`effective_one_e_potential` +* :c:data:`effective_one_e_potential_without_kin` +* :c:data:`eigenvalues_fock_matrix_ao` +* :c:data:`eigenvectors_fock_matrix_ao` +* :c:data:`eigenvectors_fock_matrix_mo` +* :c:data:`elec_alpha_num` +* :c:data:`elec_beta_num` +* :c:data:`elec_num` +* :c:data:`elec_num_tab` +* :c:data:`element_mass` +* :c:data:`element_name` +* :c:data:`energy_c` +* :c:data:`energy_c_lda` +* :c:data:`energy_c_pbe` +* :c:data:`energy_iterations` +* :c:data:`energy_sr_c_lda` +* :c:data:`energy_sr_c_pbe` +* :c:data:`energy_sr_x_lda` +* :c:data:`energy_sr_x_pbe` +* :c:data:`energy_x` +* :c:data:`energy_x_lda` +* :c:data:`energy_x_pbe` +* :c:data:`exc_degree_per_selectors` +* :c:data:`exchange_functional` +* :c:data:`expected_s2` +* :c:data:`extra_e_contrib_density` +* :c:data:`extrapolate_fock_matrix` +* :c:data:`extrapolated_energy` +* :c:data:`ezfio_filename` +* :c:data:`ezfio_work_dir` +* :c:data:`fact_inv` +* :c:data:`fill_h_apply_buffer_selection` +* :c:data:`final_grid_points` +* :c:data:`final_weight_at_r` +* :c:data:`final_weight_at_r_vector` +* :c:data:`fock_matrix_alpha_no_xc_ao` +* :c:data:`fock_matrix_ao` +* :c:data:`fock_matrix_ao_alpha` +* :c:data:`fock_matrix_ao_beta` +* :c:data:`fock_matrix_beta_no_xc_ao` +* :c:data:`fock_matrix_diag_mo` +* :c:data:`fock_matrix_energy` +* :c:data:`fock_matrix_mo` +* :c:data:`fock_matrix_mo_alpha` +* :c:data:`fock_matrix_mo_beta` +* :c:data:`fock_operator_closed_shell_ref_bitmask` +* :c:data:`fock_wee_closed_shell` +* :c:data:`fps_spf_matrix_ao` +* :c:data:`fps_spf_matrix_mo` +* :c:data:`frozen_orb_scf` +* :c:data:`full_ijkl_bitmask` +* :c:data:`full_ijkl_bitmask_4` +* :c:data:`gauleg_t2` +* :c:data:`gauleg_w` +* :c:data:`general_primitive_integral` +* :c:data:`general_primitive_integral_erf` +* :c:data:`generators_bitmask` +* :c:data:`generators_bitmask_restart` +* :c:data:`gga_sr_type_functionals` +* :c:data:`gga_type_functionals` +* :c:data:`give_polynomial_mult_center_one_e_erf` +* :c:data:`give_polynomial_mult_center_one_e_erf_opt` +* :c:data:`grad_aos_dsr_vc_alpha_pbe_w` +* :c:data:`grad_aos_dsr_vc_beta_pbe_w` +* :c:data:`grad_aos_dsr_vx_alpha_pbe_w` +* :c:data:`grad_aos_dsr_vx_beta_pbe_w` +* :c:data:`grad_aos_dvc_alpha_pbe_w` +* :c:data:`grad_aos_dvc_beta_pbe_w` +* :c:data:`grad_aos_dvx_alpha_pbe_w` +* :c:data:`grad_aos_dvx_beta_pbe_w` +* :c:data:`grid_points_per_atom` +* :c:data:`grid_points_radial` +* :c:data:`grid_type_sgn` +* :c:data:`h0_type` +* :c:data:`h_apply_buffer_allocated` +* :c:data:`h_apply_buffer_lock` +* :c:data:`h_matrix_all_dets` +* :c:data:`h_matrix_cas` +* :c:data:`hf_bitmask` +* :c:data:`hf_energy` +* :c:data:`hf_exchange` +* :c:data:`hf_one_electron_energy` +* :c:data:`hf_two_electron_energy` +* :c:data:`i2radix_sort` +* :c:data:`i8radix_sort` +* :c:data:`i8radix_sort_big` +* :c:data:`i_bitmask_gen` +* :c:data:`i_h_hf_per_selectors` +* :c:data:`i_x1_new` +* :c:data:`i_x1_pol_mult_a1` +* :c:data:`i_x1_pol_mult_a2` +* :c:data:`i_x1_pol_mult_one_e` +* :c:data:`i_x1_pol_mult_recurs` +* :c:data:`i_x2_new` +* :c:data:`i_x2_pol_mult` +* :c:data:`i_x2_pol_mult_one_e` +* :c:data:`idx_cas` +* :c:data:`idx_non_cas` +* :c:data:`inact_bitmask` +* :c:data:`inact_virt_bitmask` +* :c:data:`index_final_points` +* :c:data:`index_final_points_reverse` +* :c:data:`index_holes_bitmask` +* :c:data:`index_particl_bitmask` +* :c:data:`inertia_tensor` +* :c:data:`inertia_tensor_eigenvalues` +* :c:data:`inertia_tensor_eigenvectors` +* :c:data:`initialize_pt2_e0_denominator` +* :c:data:`insert_into_mo_integrals_erf_map` +* :c:data:`insert_into_mo_integrals_map` +* :c:data:`int_erf_3_index` +* :c:data:`int_erf_3_index_exc` +* :c:data:`inv_int` +* :c:data:`inv_selectors_coef_hf` +* :c:data:`inv_selectors_coef_hf_squared` +* :c:data:`io_ao_integrals_e_n` +* :c:data:`io_ao_integrals_kinetic` +* :c:data:`io_ao_integrals_overlap` +* :c:data:`io_ao_integrals_pseudo` +* :c:data:`io_ao_one_e_integrals` +* :c:data:`io_ao_two_e_integrals` +* :c:data:`io_ao_two_e_integrals_erf` +* :c:data:`io_mo_integrals_e_n` +* :c:data:`io_mo_integrals_kinetic` +* :c:data:`io_mo_integrals_pseudo` +* :c:data:`io_mo_one_e_integrals` +* :c:data:`io_mo_two_e_integrals` +* :c:data:`io_mo_two_e_integrals_erf` +* :c:data:`iradix_sort` +* :c:data:`iradix_sort_big` +* :c:data:`is_zmq_slave` +* :c:data:`ks_energy` +* :c:data:`l_to_charater` +* :c:data:`level_shift` +* :c:data:`list_act` +* :c:data:`list_act_reverse` +* :c:data:`list_core` +* :c:data:`list_core_inact` +* :c:data:`list_core_inact_act` +* :c:data:`list_core_inact_act_reverse` +* :c:data:`list_core_inact_reverse` +* :c:data:`list_core_reverse` +* :c:data:`list_inact` +* :c:data:`list_inact_reverse` +* :c:data:`list_virt` +* :c:data:`list_virt_reverse` +* :c:data:`m_knowles` +* :c:data:`max_degree_exc` +* :c:data:`max_dim_diis` +* :c:data:`max_exc_pert` +* :c:data:`mo_class` +* :c:data:`mo_coef` +* :c:data:`mo_coef_begin_iteration` +* :c:data:`mo_coef_in_ao_ortho_basis` +* :c:data:`mo_coef_transp` +* :c:data:`mo_dipole_x` +* :c:data:`mo_dipole_y` +* :c:data:`mo_dipole_z` +* :c:data:`mo_energy_expval` +* :c:data:`mo_guess_type` +* :c:data:`mo_integrals_cache` +* :c:data:`mo_integrals_cache_max` +* :c:data:`mo_integrals_cache_max_8` +* :c:data:`mo_integrals_cache_min` +* :c:data:`mo_integrals_cache_min_8` +* :c:data:`mo_integrals_erf_cache` +* :c:data:`mo_integrals_erf_cache_max` +* :c:data:`mo_integrals_erf_cache_min` +* :c:data:`mo_integrals_erf_map` +* :c:data:`mo_integrals_map` +* :c:data:`mo_integrals_n_e` +* :c:data:`mo_integrals_n_e_per_atom` +* :c:data:`mo_integrals_threshold` +* :c:data:`mo_kinetic_integrals` +* :c:data:`mo_label` +* :c:data:`mo_num` +* :c:data:`mo_occ` +* :c:data:`mo_one_e_integrals` +* :c:data:`mo_overlap` +* :c:data:`mo_pseudo_integrals` +* :c:data:`mo_spread_x` +* :c:data:`mo_spread_y` +* :c:data:`mo_spread_z` +* :c:data:`mo_two_e_int_erf_jj` +* :c:data:`mo_two_e_int_erf_jj_anti` +* :c:data:`mo_two_e_int_erf_jj_anti_from_ao` +* :c:data:`mo_two_e_int_erf_jj_exchange` +* :c:data:`mo_two_e_int_erf_jj_exchange_from_ao` +* :c:data:`mo_two_e_int_erf_jj_from_ao` +* :c:data:`mo_two_e_integral_jj_from_ao` +* :c:data:`mo_two_e_integrals_erf_in_map` +* :c:data:`mo_two_e_integrals_in_map` +* :c:data:`mo_two_e_integrals_jj` +* :c:data:`mo_two_e_integrals_jj_anti` +* :c:data:`mo_two_e_integrals_jj_anti_from_ao` +* :c:data:`mo_two_e_integrals_jj_exchange` +* :c:data:`mo_two_e_integrals_jj_exchange_from_ao` +* :c:data:`mo_two_e_integrals_vv_anti_from_ao` +* :c:data:`mo_two_e_integrals_vv_exchange_from_ao` +* :c:data:`mo_two_e_integrals_vv_from_ao` +* :c:data:`mos_grad_in_r_array` +* :c:data:`mos_in_r_array` +* :c:data:`mos_in_r_array_transp` +* :c:data:`mos_lapl_in_r_array` +* :c:data:`mpi_bit_kind` +* :c:data:`mpi_initialized` +* :c:data:`mpi_master` +* :c:data:`mpi_rank` +* :c:data:`mpi_size` +* :c:data:`mu_erf` +* :c:data:`mu_erf_dft` +* :c:data:`n_act_orb` +* :c:data:`n_aos_max` +* :c:data:`n_cas_bitmask` +* :c:data:`n_core_inact_act_orb` +* :c:data:`n_core_inact_orb` +* :c:data:`n_core_orb` +* :c:data:`n_core_orb_allocate` +* :c:data:`n_det` +* :c:data:`n_det_alpha_unique` +* :c:data:`n_det_beta_unique` +* :c:data:`n_det_cas` +* :c:data:`n_det_generators` +* :c:data:`n_det_iterations` +* :c:data:`n_det_max` +* :c:data:`n_det_max_full` +* :c:data:`n_det_non_cas` +* :c:data:`n_det_print_wf` +* :c:data:`n_det_selectors` +* :c:data:`n_double_exc_bitmasks` +* :c:data:`n_double_selectors` +* :c:data:`n_generators_bitmask` +* :c:data:`n_generators_bitmask_restart` +* :c:data:`n_inact_orb` +* :c:data:`n_inact_orb_allocate` +* :c:data:`n_int` +* :c:data:`n_it_scf_max` +* :c:data:`n_iter` +* :c:data:`n_occ_pattern` +* :c:data:`n_points_final_grid` +* :c:data:`n_points_grid_per_atom` +* :c:data:`n_points_integration_angular` +* :c:data:`n_points_integration_angular_lebedev` +* :c:data:`n_points_radial_grid` +* :c:data:`n_pt_max_i_x` +* :c:data:`n_pt_max_integrals` +* :c:data:`n_single_exc_bitmasks` +* :c:data:`n_states` +* :c:data:`n_states_diag` +* :c:data:`n_virt_orb` +* :c:data:`n_virt_orb_allocate` +* :c:data:`no_ivvv_integrals` +* :c:data:`no_vvv_integrals` +* :c:data:`no_vvvv_integrals` +* :c:data:`nproc` +* :c:data:`nthreads_davidson` +* :c:data:`nthreads_pt2` +* :c:data:`nucl_aos` +* :c:data:`nucl_aos_transposed` +* :c:data:`nucl_charge` +* :c:data:`nucl_charge_remove` +* :c:data:`nucl_coord` +* :c:data:`nucl_coord_transp` +* :c:data:`nucl_dist` +* :c:data:`nucl_dist_2` +* :c:data:`nucl_dist_inv` +* :c:data:`nucl_dist_vec_x` +* :c:data:`nucl_dist_vec_y` +* :c:data:`nucl_dist_vec_z` +* :c:data:`nucl_label` +* :c:data:`nucl_list_shell_aos` +* :c:data:`nucl_n_aos` +* :c:data:`nucl_num` +* :c:data:`nucl_num_shell_aos` +* :c:data:`nuclear_repulsion` +* :c:data:`one_body_dm_mo_alpha_one_det` +* :c:data:`one_body_dm_mo_beta_one_det` +* :c:data:`one_e_dm_alpha_ao_for_dft` +* :c:data:`one_e_dm_alpha_at_r` +* :c:data:`one_e_dm_alpha_in_r` +* :c:data:`one_e_dm_and_grad_alpha_in_r` +* :c:data:`one_e_dm_and_grad_beta_in_r` +* :c:data:`one_e_dm_ao_alpha` +* :c:data:`one_e_dm_ao_beta` +* :c:data:`one_e_dm_average_mo_for_dft` +* :c:data:`one_e_dm_beta_ao_for_dft` +* :c:data:`one_e_dm_beta_at_r` +* :c:data:`one_e_dm_beta_in_r` +* :c:data:`one_e_dm_dagger_mo_spin_index` +* :c:data:`one_e_dm_mo` +* :c:data:`one_e_dm_mo_alpha` +* :c:data:`one_e_dm_mo_alpha_average` +* :c:data:`one_e_dm_mo_alpha_for_dft` +* :c:data:`one_e_dm_mo_beta` +* :c:data:`one_e_dm_mo_beta_average` +* :c:data:`one_e_dm_mo_beta_for_dft` +* :c:data:`one_e_dm_mo_diff` +* :c:data:`one_e_dm_mo_for_dft` +* :c:data:`one_e_dm_mo_spin_index` +* :c:data:`one_e_energy` +* :c:data:`one_e_grad_2_dm_alpha_at_r` +* :c:data:`one_e_grad_2_dm_beta_at_r` +* :c:data:`one_e_spin_density_ao` +* :c:data:`one_e_spin_density_mo` +* :c:data:`only_expected_s2` +* :c:data:`output_cpu_time_0` +* :c:data:`output_wall_time_0` +* :c:data:`overlap_gaussian_xyz` +* :c:data:`phi_angular_integration_lebedev` +* :c:data:`potential_c_alpha_ao` +* :c:data:`potential_c_alpha_ao_lda` +* :c:data:`potential_c_alpha_ao_pbe` +* :c:data:`potential_c_alpha_mo` +* :c:data:`potential_c_beta_ao` +* :c:data:`potential_c_beta_ao_lda` +* :c:data:`potential_c_beta_ao_pbe` +* :c:data:`potential_c_beta_mo` +* :c:data:`potential_sr_c_alpha_ao_lda` +* :c:data:`potential_sr_c_alpha_ao_pbe` +* :c:data:`potential_sr_c_beta_ao_lda` +* :c:data:`potential_sr_c_beta_ao_pbe` +* :c:data:`potential_sr_x_alpha_ao_lda` +* :c:data:`potential_sr_x_alpha_ao_pbe` +* :c:data:`potential_sr_x_beta_ao_lda` +* :c:data:`potential_sr_x_beta_ao_pbe` +* :c:data:`potential_x_alpha_ao` +* :c:data:`potential_x_alpha_ao_lda` +* :c:data:`potential_x_alpha_ao_pbe` +* :c:data:`potential_x_alpha_mo` +* :c:data:`potential_x_beta_ao` +* :c:data:`potential_x_beta_ao_lda` +* :c:data:`potential_x_beta_ao_pbe` +* :c:data:`potential_x_beta_mo` +* :c:data:`pseudo_dz_k` +* :c:data:`pseudo_dz_k_transp` +* :c:data:`pseudo_dz_kl` +* :c:data:`pseudo_dz_kl_transp` +* :c:data:`pseudo_grid_rmax` +* :c:data:`pseudo_grid_size` +* :c:data:`pseudo_klocmax` +* :c:data:`pseudo_kmax` +* :c:data:`pseudo_lmax` +* :c:data:`pseudo_n_k` +* :c:data:`pseudo_n_k_transp` +* :c:data:`pseudo_n_kl` +* :c:data:`pseudo_n_kl_transp` +* :c:data:`pseudo_v_k` +* :c:data:`pseudo_v_k_transp` +* :c:data:`pseudo_v_kl` +* :c:data:`pseudo_v_kl_transp` +* :c:data:`psi_average_norm_contrib` +* :c:data:`psi_average_norm_contrib_sorted` +* :c:data:`psi_bilinear_matrix` +* :c:data:`psi_bilinear_matrix_columns` +* :c:data:`psi_bilinear_matrix_columns_loc` +* :c:data:`psi_bilinear_matrix_order` +* :c:data:`psi_bilinear_matrix_order_reverse` +* :c:data:`psi_bilinear_matrix_order_transp_reverse` +* :c:data:`psi_bilinear_matrix_rows` +* :c:data:`psi_bilinear_matrix_transp_columns` +* :c:data:`psi_bilinear_matrix_transp_order` +* :c:data:`psi_bilinear_matrix_transp_rows` +* :c:data:`psi_bilinear_matrix_transp_rows_loc` +* :c:data:`psi_bilinear_matrix_transp_values` +* :c:data:`psi_bilinear_matrix_values` +* :c:data:`psi_cas` +* :c:data:`psi_cas_coef` +* :c:data:`psi_cas_coef_sorted_bit` +* :c:data:`psi_cas_energy` +* :c:data:`psi_cas_energy_diagonalized` +* :c:data:`psi_cas_sorted_bit` +* :c:data:`psi_coef` +* :c:data:`psi_coef_cas_diagonalized` +* :c:data:`psi_coef_generators` +* :c:data:`psi_coef_max` +* :c:data:`psi_coef_min` +* :c:data:`psi_coef_sorted` +* :c:data:`psi_coef_sorted_bit` +* :c:data:`psi_coef_sorted_gen` +* :c:data:`psi_det` +* :c:data:`psi_det_alpha` +* :c:data:`psi_det_alpha_unique` +* :c:data:`psi_det_beta` +* :c:data:`psi_det_beta_unique` +* :c:data:`psi_det_generators` +* :c:data:`psi_det_hii` +* :c:data:`psi_det_size` +* :c:data:`psi_det_sorted` +* :c:data:`psi_det_sorted_bit` +* :c:data:`psi_det_sorted_gen` +* :c:data:`psi_det_sorted_gen_order` +* :c:data:`psi_det_sorted_order` +* :c:data:`psi_dft_energy_h_core` +* :c:data:`psi_dft_energy_kinetic` +* :c:data:`psi_dft_energy_nuclear_elec` +* :c:data:`psi_energy` +* :c:data:`psi_energy_h_core` +* :c:data:`psi_energy_two_e` +* :c:data:`psi_energy_with_nucl_rep` +* :c:data:`psi_non_cas` +* :c:data:`psi_non_cas_coef` +* :c:data:`psi_non_cas_coef_sorted_bit` +* :c:data:`psi_non_cas_sorted_bit` +* :c:data:`psi_occ_pattern` +* :c:data:`psi_occ_pattern_hii` +* :c:data:`psi_s2` +* :c:data:`psi_selectors` +* :c:data:`psi_selectors_coef` +* :c:data:`psi_selectors_coef_transp` +* :c:data:`psi_selectors_diag_h_mat` +* :c:data:`psi_selectors_size` +* :c:data:`pt2_collector` +* :c:data:`pt2_cw` +* :c:data:`pt2_e0_denominator` +* :c:data:`pt2_f` +* :c:data:`pt2_iterations` +* :c:data:`pt2_j` +* :c:data:`pt2_max` +* :c:data:`pt2_mindetinfirstteeth` +* :c:data:`pt2_n_0` +* :c:data:`pt2_n_tasks` +* :c:data:`pt2_n_tasks_max` +* :c:data:`pt2_n_teeth` +* :c:data:`pt2_r` +* :c:data:`pt2_relative_error` +* :c:data:`pt2_stoch_istate` +* :c:data:`pt2_u` +* :c:data:`pt2_u_0` +* :c:data:`pt2_w` +* :c:data:`pt2_w_t` +* :c:data:`qp_max_mem` +* :c:data:`qp_run_address` +* :c:data:`read_ao_integrals_e_n` +* :c:data:`read_ao_integrals_kinetic` +* :c:data:`read_ao_integrals_overlap` +* :c:data:`read_ao_integrals_pseudo` +* :c:data:`read_ao_one_e_integrals` +* :c:data:`read_ao_two_e_integrals` +* :c:data:`read_ao_two_e_integrals_erf` +* :c:data:`read_mo_integrals_e_n` +* :c:data:`read_mo_integrals_kinetic` +* :c:data:`read_mo_integrals_pseudo` +* :c:data:`read_mo_one_e_integrals` +* :c:data:`read_mo_two_e_integrals` +* :c:data:`read_mo_two_e_integrals_erf` +* :c:data:`read_nuclear_repulsion` +* :c:data:`read_wf` +* :c:data:`rec__quicksort` +* :c:data:`rec_d_quicksort` +* :c:data:`rec_i2_quicksort` +* :c:data:`rec_i8_quicksort` +* :c:data:`rec_i_quicksort` +* :c:data:`ref_bitmask` +* :c:data:`ref_bitmask_e_n_energy` +* :c:data:`ref_bitmask_energy` +* :c:data:`ref_bitmask_kinetic_energy` +* :c:data:`ref_bitmask_one_e_energy` +* :c:data:`ref_bitmask_two_e_energy` +* :c:data:`ref_closed_shell_bitmask` +* :c:data:`reunion_of_bitmask` +* :c:data:`reunion_of_cas_inact_bitmask` +* :c:data:`reunion_of_core_inact_act_bitmask` +* :c:data:`reunion_of_core_inact_bitmask` +* :c:data:`rs_ks_energy` +* :c:data:`s2_eig` +* :c:data:`s2_matrix_all_dets` +* :c:data:`s2_values` +* :c:data:`s_half` +* :c:data:`s_half_inv` +* :c:data:`s_inv` +* :c:data:`s_mo_coef` +* :c:data:`s_z` +* :c:data:`s_z2_sz` +* :c:data:`scf_algorithm` +* :c:data:`scf_density_matrix_ao` +* :c:data:`scf_density_matrix_ao_alpha` +* :c:data:`scf_density_matrix_ao_beta` +* :c:data:`scf_energy` +* :c:data:`select_max` +* :c:data:`selection_criterion` +* :c:data:`selection_criterion_factor` +* :c:data:`selection_criterion_min` +* :c:data:`selection_weight` +* :c:data:`shifting_constant` +* :c:data:`short_range_hartree` +* :c:data:`short_range_hartree_operator` +* :c:data:`single_exc_bitmask` +* :c:data:`singles_alpha_csc` +* :c:data:`singles_alpha_csc_idx` +* :c:data:`singles_alpha_csc_size` +* :c:data:`singles_beta_csc` +* :c:data:`singles_beta_csc_idx` +* :c:data:`singles_beta_csc_size` +* :c:data:`size_select_max` +* :c:data:`slater_bragg_radii` +* :c:data:`slater_bragg_radii_per_atom` +* :c:data:`slater_bragg_radii_per_atom_ua` +* :c:data:`slater_bragg_radii_ua` +* :c:data:`slater_bragg_type_inter_distance` +* :c:data:`slater_bragg_type_inter_distance_ua` +* :c:data:`state_average_weight` +* :c:data:`state_following` +* :c:data:`target_energy` +* :c:data:`theta_angular_integration_lebedev` +* :c:data:`thresh_scf` +* :c:data:`threshold_davidson` +* :c:data:`threshold_diis` +* :c:data:`threshold_diis_nonzero` +* :c:data:`threshold_generators` +* :c:data:`threshold_selectors` +* :c:data:`trace_potential_xc` +* :c:data:`trace_v_h` +* :c:data:`trace_v_hxc` +* :c:data:`trace_v_xc` +* :c:data:`transpose` +* :c:data:`two_e_energy` +* :c:data:`unpaired_alpha_electrons` +* :c:data:`used_weight` +* :c:data:`var_pt2_ratio` +* :c:data:`virt_bitmask` +* :c:data:`virt_bitmask_4` +* :c:data:`weight_at_r` +* :c:data:`weight_occ_pattern` +* :c:data:`weights_angular_integration_lebedev` +* :c:data:`weights_angular_points` +* :c:data:`write_ao_integrals_e_n` +* :c:data:`write_ao_integrals_kinetic` +* :c:data:`write_ao_integrals_overlap` +* :c:data:`write_ao_integrals_pseudo` +* :c:data:`write_ao_one_e_integrals` +* :c:data:`write_ao_two_e_integrals` +* :c:data:`write_ao_two_e_integrals_erf` +* :c:data:`write_mo_integrals_e_n` +* :c:data:`write_mo_integrals_kinetic` +* :c:data:`write_mo_integrals_pseudo` +* :c:data:`write_mo_one_e_integrals` +* :c:data:`write_mo_two_e_integrals` +* :c:data:`write_mo_two_e_integrals_erf` +* :c:data:`write_nuclear_repulsion` +* :c:data:`zmq_context` +* :c:data:`zmq_lock` +* :c:data:`zmq_port_start` +* :c:data:`zmq_socket_pair_inproc_address` +* :c:data:`zmq_socket_pull_inproc_address` +* :c:data:`zmq_socket_pull_tcp_address` +* :c:data:`zmq_socket_push_inproc_address` +* :c:data:`zmq_socket_push_tcp_address` +* :c:data:`zmq_socket_sub_tcp_address` +* :c:data:`zmq_state` + +Index of Subroutines/Functions +------------------------------ + +* :c:func:`a_coef` +* :c:func:`a_operator` +* :c:func:`a_operator_two_e` +* :c:func:`ac_operator` +* :c:func:`ac_operator_two_e` +* :c:func:`add_integrals_to_map` +* :c:func:`add_integrals_to_map_erf` +* :c:func:`add_integrals_to_map_no_exit_34` +* :c:func:`add_integrals_to_map_three_indices` +* :c:func:`add_poly` +* :c:func:`add_poly_multiply` +* :c:func:`add_task_to_taskserver` +* :c:func:`add_to_selection_buffer` +* :c:func:`ao_l4` +* :c:func:`ao_ortho_cano_to_ao` +* :c:func:`ao_power_index` +* :c:func:`ao_to_mo` +* :c:func:`ao_two_e_integral` +* :c:func:`ao_two_e_integral_erf` +* :c:func:`ao_two_e_integral_schwartz_accel` +* :c:func:`ao_two_e_integral_schwartz_accel_erf` +* :c:func:`ao_two_e_integrals_erf_in_map_collector` +* :c:func:`ao_two_e_integrals_erf_in_map_slave` +* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc` +* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp` +* :c:func:`ao_two_e_integrals_in_map_collector` +* :c:func:`ao_two_e_integrals_in_map_slave` +* :c:func:`ao_two_e_integrals_in_map_slave_inproc` +* :c:func:`ao_two_e_integrals_in_map_slave_tcp` +* :c:func:`ao_value` +* :c:func:`apply_excitation` +* :c:func:`apply_hole` +* :c:func:`apply_holes` +* :c:func:`apply_particle` +* :c:func:`apply_particles` +* :c:func:`apply_rotation` +* :c:func:`approx_dble` +* :c:func:`au0_h_au0` +* :c:func:`b_coef` +* :c:func:`berf` +* :c:func:`binom_func` +* :c:func:`bitstring_to_hexa` +* :c:func:`bitstring_to_list` +* :c:func:`bitstring_to_list_ab` +* :c:func:`bitstring_to_list_in_selection` +* :c:func:`bitstring_to_str` +* :c:func:`broadcast_chunks_bit_kind` +* :c:func:`broadcast_chunks_double` +* :c:func:`broadcast_chunks_integer` +* :c:func:`broadcast_chunks_integer8` +* :c:func:`build_fock_tmp` +* :c:func:`cell_function_becke` +* :c:func:`check_coherence_functional` +* :c:func:`check_mem` +* :c:func:`cis` +* :c:func:`cisd` +* :c:func:`clear_ao_erf_map` +* :c:func:`clear_ao_map` +* :c:func:`clear_bit_to_integer` +* :c:func:`clear_mo_erf_map` +* :c:func:`clear_mo_map` +* :c:func:`compute_ao_integrals_erf_jl` +* :c:func:`compute_ao_integrals_jl` +* :c:func:`compute_ao_two_e_integrals` +* :c:func:`compute_ao_two_e_integrals_erf` +* :c:func:`connect_to_taskserver` +* :c:func:`connected_to_ref` +* :c:func:`connected_to_ref_by_mono` +* :c:func:`copy_h_apply_buffer_to_wf` +* :c:func:`copy_psi_bilinear_to_psi` +* :c:func:`create_guess` +* :c:func:`create_microlist` +* :c:func:`create_minilist` +* :c:func:`create_minilist_find_previous` +* :c:func:`create_selection_buffer` +* :c:func:`create_wf_of_psi_bilinear_matrix` +* :c:func:`damping_scf` +* :c:func:`davidson_collector` +* :c:func:`davidson_converged` +* :c:func:`davidson_diag_hjj_sjj` +* :c:func:`davidson_diag_hs2` +* :c:func:`davidson_pull_results` +* :c:func:`davidson_push_results` +* :c:func:`davidson_run_slave` +* :c:func:`davidson_slave_inproc` +* :c:func:`davidson_slave_tcp` +* :c:func:`davidson_slave_work` +* :c:func:`dberfda` +* :c:func:`dble_fact` +* :c:func:`dble_fact_even` +* :c:func:`dble_fact_odd` +* :c:func:`dble_logfact` +* :c:func:`ddfact2` +* :c:func:`debug_det` +* :c:func:`debug_spindet` +* :c:func:`decode_exc` +* :c:func:`decode_exc_spin` +* :c:func:`delete_selection_buffer` +* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r` +* :c:func:`derivative_knowles_function` +* :c:func:`det_inf` +* :c:func:`det_search_key` +* :c:func:`detcmp` +* :c:func:`deteq` +* :c:func:`diag_h_mat_elem` +* :c:func:`diag_h_mat_elem_au0_h_au0` +* :c:func:`diag_h_mat_elem_fock` +* :c:func:`diag_h_mat_elem_one_e` +* :c:func:`diag_s_mat_elem` +* :c:func:`diag_wee_mat_elem` +* :c:func:`diagonalize_ci` +* :c:func:`diagonalize_h` +* :c:func:`disconnect_from_taskserver` +* :c:func:`disconnect_from_taskserver_state` +* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r` +* :c:func:`dm_dft_alpha_beta_at_r` +* :c:func:`do_mono_excitation` +* :c:func:`dpol` +* :c:func:`dpold` +* :c:func:`dpoldd` +* :c:func:`dset_order` +* :c:func:`dset_order_big` +* :c:func:`dsort` +* :c:func:`dump_ao_integrals` +* :c:func:`dump_ao_integrals_erf` +* :c:func:`dump_mo_integrals` +* :c:func:`ec_lda` +* :c:func:`ec_lda_sr` +* :c:func:`ec_only_lda_sr` +* :c:func:`ec_pbe_only` +* :c:func:`ec_pbe_sr` +* :c:func:`ecorrlr` +* :c:func:`ecpw` +* :c:func:`end_parallel_job` +* :c:func:`end_zmq_pair_socket` +* :c:func:`end_zmq_pull_socket` +* :c:func:`end_zmq_push_socket` +* :c:func:`end_zmq_sub_socket` +* :c:func:`end_zmq_to_qp_run_socket` +* :c:func:`erf0` +* :c:func:`eri` +* :c:func:`eri_erf` +* :c:func:`ex_lda` +* :c:func:`ex_lda_sr` +* :c:func:`ex_pbe_sr` +* :c:func:`ex_pbe_sr_only` +* :c:func:`example_becke_numerical_grid` +* :c:func:`example_bitmask` +* :c:func:`example_determinants` +* :c:func:`example_determinants_psi_det` +* :c:func:`extrapolate_data` +* :c:func:`f_function_becke` +* :c:func:`f_integral` +* :c:func:`fact` +* :c:func:`fci` +* :c:func:`fcidump` +* :c:func:`fill_buffer_double` +* :c:func:`fill_h_apply_buffer_no_selection` +* :c:func:`filter_connected` +* :c:func:`filter_connected_i_h_psi0` +* :c:func:`filter_not_connected` +* :c:func:`find_rotation` +* :c:func:`four_idx_transform` +* :c:func:`g0d` +* :c:func:`g0dd` +* :c:func:`g0f` +* :c:func:`gammln` +* :c:func:`gammp` +* :c:func:`gauleg` +* :c:func:`gaussian_product` +* :c:func:`gaussian_product_x` +* :c:func:`gcf` +* :c:func:`generate_all_alpha_beta_det_products` +* :c:func:`get_all_spin_doubles` +* :c:func:`get_all_spin_doubles_1` +* :c:func:`get_all_spin_doubles_2` +* :c:func:`get_all_spin_doubles_3` +* :c:func:`get_all_spin_doubles_4` +* :c:func:`get_all_spin_doubles_n_int` +* :c:func:`get_all_spin_singles` +* :c:func:`get_all_spin_singles_1` +* :c:func:`get_all_spin_singles_2` +* :c:func:`get_all_spin_singles_3` +* :c:func:`get_all_spin_singles_4` +* :c:func:`get_all_spin_singles_and_doubles` +* :c:func:`get_all_spin_singles_and_doubles_1` +* :c:func:`get_all_spin_singles_and_doubles_2` +* :c:func:`get_all_spin_singles_and_doubles_3` +* :c:func:`get_all_spin_singles_and_doubles_4` +* :c:func:`get_all_spin_singles_and_doubles_n_int` +* :c:func:`get_all_spin_singles_n_int` +* :c:func:`get_ao_erf_map_size` +* :c:func:`get_ao_map_size` +* :c:func:`get_ao_two_e_integral` +* :c:func:`get_ao_two_e_integral_erf` +* :c:func:`get_ao_two_e_integrals` +* :c:func:`get_ao_two_e_integrals_erf` +* :c:func:`get_ao_two_e_integrals_erf_non_zero` +* :c:func:`get_ao_two_e_integrals_non_zero` +* :c:func:`get_d0` +* :c:func:`get_d1` +* :c:func:`get_d2` +* :c:func:`get_double_excitation` +* :c:func:`get_double_excitation_spin` +* :c:func:`get_excitation` +* :c:func:`get_excitation_degree` +* :c:func:`get_excitation_degree_spin` +* :c:func:`get_excitation_degree_vector` +* :c:func:`get_excitation_degree_vector_double_alpha_beta` +* :c:func:`get_excitation_degree_vector_mono` +* :c:func:`get_excitation_degree_vector_mono_or_exchange` +* :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose` +* :c:func:`get_excitation_spin` +* :c:func:`get_index_in_psi_det_alpha_unique` +* :c:func:`get_index_in_psi_det_beta_unique` +* :c:func:`get_index_in_psi_det_sorted_bit` +* :c:func:`get_inverse` +* :c:func:`get_mask_phase` +* :c:func:`get_mo_erf_map_size` +* :c:func:`get_mo_map_size` +* :c:func:`get_mo_two_e_integral_erf` +* :c:func:`get_mo_two_e_integrals` +* :c:func:`get_mo_two_e_integrals_coulomb_ii` +* :c:func:`get_mo_two_e_integrals_erf` +* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii` +* :c:func:`get_mo_two_e_integrals_erf_exch_ii` +* :c:func:`get_mo_two_e_integrals_erf_i1j1` +* :c:func:`get_mo_two_e_integrals_erf_ij` +* :c:func:`get_mo_two_e_integrals_exch_ii` +* :c:func:`get_mo_two_e_integrals_i1j1` +* :c:func:`get_mo_two_e_integrals_ij` +* :c:func:`get_mono_excitation` +* :c:func:`get_mono_excitation_from_fock` +* :c:func:`get_mono_excitation_spin` +* :c:func:`get_phase` +* :c:func:`get_phase_bi` +* :c:func:`get_phasemask_bit` +* :c:func:`get_pseudo_inverse` +* :c:func:`get_s2` +* :c:func:`get_task_from_taskserver` +* :c:func:`get_tasks_from_taskserver` +* :c:func:`get_two_e_integral` +* :c:func:`get_uj_s2_ui` +* :c:func:`getmobiles` +* :c:func:`getunitandopen` +* :c:func:`give_all_aos_and_grad_and_lapl_at_r` +* :c:func:`give_all_aos_and_grad_at_r` +* :c:func:`give_all_aos_at_r` +* :c:func:`give_all_aos_at_r_old` +* :c:func:`give_all_erf_kl_ao` +* :c:func:`give_all_mos_and_grad_and_lapl_at_r` +* :c:func:`give_all_mos_and_grad_at_r` +* :c:func:`give_all_mos_at_r` +* :c:func:`give_explicit_poly_and_gaussian` +* :c:func:`give_explicit_poly_and_gaussian_double` +* :c:func:`give_explicit_poly_and_gaussian_x` +* :c:func:`give_polynom_mult_center_x` +* :c:func:`give_polynomial_mult_center_one_e` +* :c:func:`gpw` +* :c:func:`grad_rho_ab_to_grad_rho_oc` +* :c:func:`gser` +* :c:func:`h_apply_cis` +* :c:func:`h_apply_cis_diexc` +* :c:func:`h_apply_cis_diexcorg` +* :c:func:`h_apply_cis_diexcp` +* :c:func:`h_apply_cis_monoexc` +* :c:func:`h_apply_cisd` +* :c:func:`h_apply_cisd_diexc` +* :c:func:`h_apply_cisd_diexcorg` +* :c:func:`h_apply_cisd_diexcp` +* :c:func:`h_apply_cisd_monoexc` +* :c:func:`h_s2_u_0_nstates_openmp` +* :c:func:`h_s2_u_0_nstates_openmp_work` +* :c:func:`h_s2_u_0_nstates_openmp_work_1` +* :c:func:`h_s2_u_0_nstates_openmp_work_2` +* :c:func:`h_s2_u_0_nstates_openmp_work_3` +* :c:func:`h_s2_u_0_nstates_openmp_work_4` +* :c:func:`h_s2_u_0_nstates_openmp_work_n_int` +* :c:func:`h_s2_u_0_nstates_zmq` +* :c:func:`h_s2_u_0_two_e_nstates_openmp` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` +* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` +* :c:func:`hcore_guess` +* :c:func:`heap_dsort` +* :c:func:`heap_dsort_big` +* :c:func:`heap_i2sort` +* :c:func:`heap_i2sort_big` +* :c:func:`heap_i8sort` +* :c:func:`heap_i8sort_big` +* :c:func:`heap_isort` +* :c:func:`heap_isort_big` +* :c:func:`heap_sort` +* :c:func:`heap_sort_big` +* :c:func:`hermite` +* :c:func:`huckel_guess` +* :c:func:`i2set_order` +* :c:func:`i2set_order_big` +* :c:func:`i2sort` +* :c:func:`i8set_order` +* :c:func:`i8set_order_big` +* :c:func:`i8sort` +* :c:func:`i_h_j` +* :c:func:`i_h_j_double_alpha_beta` +* :c:func:`i_h_j_double_spin` +* :c:func:`i_h_j_mono_spin` +* :c:func:`i_h_j_mono_spin_one_e` +* :c:func:`i_h_j_one_e` +* :c:func:`i_h_j_s2` +* :c:func:`i_h_j_two_e` +* :c:func:`i_h_j_verbose` +* :c:func:`i_h_psi` +* :c:func:`i_h_psi_minilist` +* :c:func:`i_s2_psi_minilist` +* :c:func:`i_wee_j_mono` +* :c:func:`i_x1_pol_mult` +* :c:func:`initialize_bitmask_to_restart_ones` +* :c:func:`initialize_mo_coef_begin_iteration` +* :c:func:`insert_into_ao_integrals_erf_map` +* :c:func:`insert_into_ao_integrals_map` +* :c:func:`insertion_dsort` +* :c:func:`insertion_dsort_big` +* :c:func:`insertion_i2sort` +* :c:func:`insertion_i2sort_big` +* :c:func:`insertion_i8sort` +* :c:func:`insertion_i8sort_big` +* :c:func:`insertion_isort` +* :c:func:`insertion_isort_big` +* :c:func:`insertion_sort` +* :c:func:`insertion_sort_big` +* :c:func:`int_gaus_pol` +* :c:func:`integrale_new` +* :c:func:`integrale_new_erf` +* :c:func:`is_a_1h` +* :c:func:`is_a_1h1p` +* :c:func:`is_a_1h2p` +* :c:func:`is_a_1p` +* :c:func:`is_a_2h` +* :c:func:`is_a_2h1p` +* :c:func:`is_a_2p` +* :c:func:`is_a_two_holes_two_particles` +* :c:func:`is_connected_to` +* :c:func:`is_connected_to_by_mono` +* :c:func:`is_i_in_virtual` +* :c:func:`is_in_wavefunction` +* :c:func:`is_spin_flip_possible` +* :c:func:`is_the_hole_in_det` +* :c:func:`is_the_particl_in_det` +* :c:func:`iset_order` +* :c:func:`iset_order_big` +* :c:func:`isort` +* :c:func:`knowles_function` +* :c:func:`ks_scf` +* :c:func:`lapack_diag` +* :c:func:`lapack_diagd` +* :c:func:`list_to_bitstring` +* :c:func:`load_ao_integrals` +* :c:func:`load_ao_integrals_erf` +* :c:func:`load_mo_integrals` +* :c:func:`load_mo_integrals_erf` +* :c:func:`logfact` +* :c:func:`lowercase` +* :c:func:`make_s2_eigenfunction` +* :c:func:`make_selection_buffer_s2` +* :c:func:`map_load_from_disk` +* :c:func:`map_save_to_disk` +* :c:func:`memory_of_double` +* :c:func:`memory_of_int` +* :c:func:`merge_selection_buffers` +* :c:func:`mix_mo_jk` +* :c:func:`mo_as_eigvectors_of_mo_matrix` +* :c:func:`mo_as_svd_vectors_of_mo_matrix` +* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` +* :c:func:`mo_to_ao` +* :c:func:`mo_to_ao_no_overlap` +* :c:func:`mo_two_e_integral` +* :c:func:`mo_two_e_integral_erf` +* :c:func:`mo_two_e_integrals_erf_index` +* :c:func:`mo_two_e_integrals_index` +* :c:func:`modify_bitmasks_for_hole` +* :c:func:`modify_bitmasks_for_hole_in_out` +* :c:func:`modify_bitmasks_for_particl` +* :c:func:`molden` +* :c:func:`mono_excitation_wee` +* :c:func:`mpi_print` +* :c:func:`multiply_poly` +* :c:func:`n_pt_sup` +* :c:func:`nai_pol_mult` +* :c:func:`nai_pol_mult_erf` +* :c:func:`nai_pol_mult_erf_ao` +* :c:func:`new_parallel_job` +* :c:func:`new_zmq_pair_socket` +* :c:func:`new_zmq_pull_socket` +* :c:func:`new_zmq_push_socket` +* :c:func:`new_zmq_sub_socket` +* :c:func:`new_zmq_to_qp_run_socket` +* :c:func:`normalize` +* :c:func:`number_of_holes` +* :c:func:`number_of_holes_verbose` +* :c:func:`number_of_particles` +* :c:func:`number_of_particles_verbose` +* :c:func:`occ_pattern_of_det` +* :c:func:`occ_pattern_search_key` +* :c:func:`occ_pattern_to_dets` +* :c:func:`occ_pattern_to_dets_size` +* :c:func:`ortho_canonical` +* :c:func:`ortho_lowdin` +* :c:func:`ortho_qr` +* :c:func:`ortho_qr_unblocked` +* :c:func:`orthonormalize_mos` +* :c:func:`overlap_bourrin_deriv_x` +* :c:func:`overlap_bourrin_dipole` +* :c:func:`overlap_bourrin_spread` +* :c:func:`overlap_bourrin_x` +* :c:func:`overlap_gaussian_x` +* :c:func:`overlap_x_abs` +* :c:func:`past_d1` +* :c:func:`past_d2` +* :c:func:`perturb_buffer_by_mono_dummy` +* :c:func:`perturb_buffer_by_mono_epstein_nesbet` +* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` +* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` +* :c:func:`perturb_buffer_by_mono_h_core` +* :c:func:`perturb_buffer_by_mono_moller_plesset` +* :c:func:`perturb_buffer_by_mono_moller_plesset_general` +* :c:func:`perturb_buffer_by_mono_qdpt` +* :c:func:`perturb_buffer_dummy` +* :c:func:`perturb_buffer_epstein_nesbet` +* :c:func:`perturb_buffer_epstein_nesbet_2x2` +* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` +* :c:func:`perturb_buffer_h_core` +* :c:func:`perturb_buffer_moller_plesset` +* :c:func:`perturb_buffer_moller_plesset_general` +* :c:func:`perturb_buffer_qdpt` +* :c:func:`primitive_value` +* :c:func:`print_det` +* :c:func:`print_e_conv` +* :c:func:`print_extrapolated_energy` +* :c:func:`print_generators_bitmasks_holes` +* :c:func:`print_generators_bitmasks_holes_for_one_generator` +* :c:func:`print_generators_bitmasks_particles` +* :c:func:`print_generators_bitmasks_particles_for_one_generator` +* :c:func:`print_memory_usage` +* :c:func:`print_spindet` +* :c:func:`print_summary` +* :c:func:`print_wf` +* :c:func:`provide_all_mo_integrals_erf` +* :c:func:`provide_everything` +* :c:func:`pt2` +* :c:func:`pt2_dummy` +* :c:func:`pt2_epstein_nesbet` +* :c:func:`pt2_epstein_nesbet_2x2` +* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` +* :c:func:`pt2_find_sample` +* :c:func:`pt2_find_sample_lr` +* :c:func:`pt2_h_core` +* :c:func:`pt2_moller_plesset` +* :c:func:`pt2_moller_plesset_general` +* :c:func:`pt2_qdpt` +* :c:func:`pt2_slave_inproc` +* :c:func:`pull_pt2` +* :c:func:`pull_pt2_results` +* :c:func:`pull_selection_results` +* :c:func:`push_integrals` +* :c:func:`push_pt2` +* :c:func:`push_pt2_results` +* :c:func:`push_selection_results` +* :c:func:`qrpa` +* :c:func:`qrpad` +* :c:func:`qrpadd` +* :c:func:`quick_dsort` +* :c:func:`quick_i2sort` +* :c:func:`quick_i8sort` +* :c:func:`quick_isort` +* :c:func:`quick_sort` +* :c:func:`read_dets` +* :c:func:`recentered_poly2` +* :c:func:`remove_duplicates_in_psi_det` +* :c:func:`remove_duplicates_in_selection_buffer` +* :c:func:`remove_small_contributions` +* :c:func:`reorder_core_orb` +* :c:func:`repeat_all_e_corr` +* :c:func:`reset_zmq_addresses` +* :c:func:`resident_memory` +* :c:func:`resize_h_apply_buffer` +* :c:func:`rho_ab_to_rho_oc` +* :c:func:`rho_oc_to_rho_ab` +* :c:func:`rint` +* :c:func:`rint1` +* :c:func:`rint_large_n` +* :c:func:`rint_sum` +* :c:func:`rinteg` +* :c:func:`rintgauss` +* :c:func:`roothaan_hall_scf` +* :c:func:`routine` +* :c:func:`routine_e_conv` +* :c:func:`routine_example_psi_det` +* :c:func:`routine_save_one_e_dm` +* :c:func:`rs_ks_scf` +* :c:func:`run` +* :c:func:`run_cipsi` +* :c:func:`run_pt2_slave` +* :c:func:`run_selection_slave` +* :c:func:`run_slave_cipsi` +* :c:func:`run_slave_main` +* :c:func:`run_stochastic_cipsi` +* :c:func:`s2_u_0` +* :c:func:`s2_u_0_nstates` +* :c:func:`sabpartial` +* :c:func:`save_energy` +* :c:func:`save_erf_two_e_integrals_ao` +* :c:func:`save_erf_two_e_integrals_mo` +* :c:func:`save_erf_two_e_ints_ao_into_ints_ao` +* :c:func:`save_erf_two_e_ints_mo_into_ints_mo` +* :c:func:`save_iterations` +* :c:func:`save_mos` +* :c:func:`save_mos_truncated` +* :c:func:`save_natorb` +* :c:func:`save_natural_mos` +* :c:func:`save_one_e_dm` +* :c:func:`save_ortho_mos` +* :c:func:`save_ref_determinant` +* :c:func:`save_wavefunction` +* :c:func:`save_wavefunction_general` +* :c:func:`save_wavefunction_specified` +* :c:func:`save_wavefunction_truncated` +* :c:func:`save_wavefunction_unsorted` +* :c:func:`scf` +* :c:func:`select_connected` +* :c:func:`select_singles_and_doubles` +* :c:func:`selection_collector` +* :c:func:`selection_slave_inproc` +* :c:func:`set_bit_to_integer` +* :c:func:`set_bitmask_hole_as_input` +* :c:func:`set_bitmask_particl_as_input` +* :c:func:`set_natural_mos` +* :c:func:`set_order` +* :c:func:`set_order_big` +* :c:func:`sort` +* :c:func:`sort_dets_ab` +* :c:func:`sort_dets_ab_v` +* :c:func:`sort_dets_ba_v` +* :c:func:`sort_dets_by_det_search_key` +* :c:func:`sort_selection_buffer` +* :c:func:`sorted_dnumber` +* :c:func:`sorted_i2number` +* :c:func:`sorted_i8number` +* :c:func:`sorted_inumber` +* :c:func:`sorted_number` +* :c:func:`spin_det_search_key` +* :c:func:`splash_pq` +* :c:func:`spot_isinwf` +* :c:func:`step_function_becke` +* :c:func:`svd` +* :c:func:`switch_qp_run_to_master` +* :c:func:`tamiser` +* :c:func:`task_done_to_taskserver` +* :c:func:`tasks_done_to_taskserver` +* :c:func:`testteethbuilding` +* :c:func:`total_memory` +* :c:func:`two_e_integrals_index` +* :c:func:`two_e_integrals_index_reverse` +* :c:func:`u_0_h_u_0` +* :c:func:`u_0_h_u_0_two_e` +* :c:func:`u_0_s2_u_0` +* :c:func:`u_dot_u` +* :c:func:`u_dot_v` +* :c:func:`v_e_n` +* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` +* :c:func:`v_phi` +* :c:func:`v_r` +* :c:func:`v_rho_ab_to_v_rho_oc` +* :c:func:`v_rho_oc_to_v_rho_ab` +* :c:func:`v_theta` +* :c:func:`vcorrlr` +* :c:func:`wait_for_next_state` +* :c:func:`wait_for_state` +* :c:func:`wait_for_states` +* :c:func:`wall_time` +* :c:func:`wallis` +* :c:func:`wf_of_psi_bilinear_matrix` +* :c:func:`write_ao_basis` +* :c:func:`write_bool` +* :c:func:`write_double` +* :c:func:`write_geometry` +* :c:func:`write_git_log` +* :c:func:`write_int` +* :c:func:`write_integrals_erf` +* :c:func:`write_intro_gamess` +* :c:func:`write_mo_basis` +* :c:func:`write_spindeterminants` +* :c:func:`write_time` +* :c:func:`zmq_abort` +* :c:func:`zmq_delete_task` +* :c:func:`zmq_delete_tasks` +* :c:func:`zmq_delete_tasks_async_recv` +* :c:func:`zmq_delete_tasks_async_send` +* :c:func:`zmq_get8_dvector` +* :c:func:`zmq_get8_ivector` +* :c:func:`zmq_get_dmatrix` +* :c:func:`zmq_get_dvector` +* :c:func:`zmq_get_i8matrix` +* :c:func:`zmq_get_imatrix` +* :c:func:`zmq_get_int` +* :c:func:`zmq_get_int_nompi` +* :c:func:`zmq_get_ivector` +* :c:func:`zmq_get_n_det` +* :c:func:`zmq_get_n_det_alpha_unique` +* :c:func:`zmq_get_n_det_beta_unique` +* :c:func:`zmq_get_n_det_generators` +* :c:func:`zmq_get_n_det_selectors` +* :c:func:`zmq_get_n_states` +* :c:func:`zmq_get_n_states_diag` +* :c:func:`zmq_get_psi` +* :c:func:`zmq_get_psi_bilinear` +* :c:func:`zmq_get_psi_bilinear_matrix_columns` +* :c:func:`zmq_get_psi_bilinear_matrix_order` +* :c:func:`zmq_get_psi_bilinear_matrix_rows` +* :c:func:`zmq_get_psi_bilinear_matrix_values` +* :c:func:`zmq_get_psi_coef` +* :c:func:`zmq_get_psi_det` +* :c:func:`zmq_get_psi_det_alpha_unique` +* :c:func:`zmq_get_psi_det_beta_unique` +* :c:func:`zmq_get_psi_det_size` +* :c:func:`zmq_get_psi_notouch` +* :c:func:`zmq_port` +* :c:func:`zmq_pt2` +* :c:func:`zmq_put8_dvector` +* :c:func:`zmq_put8_ivector` +* :c:func:`zmq_put_dmatrix` +* :c:func:`zmq_put_dvector` +* :c:func:`zmq_put_i8matrix` +* :c:func:`zmq_put_imatrix` +* :c:func:`zmq_put_int` +* :c:func:`zmq_put_ivector` +* :c:func:`zmq_put_n_det` +* :c:func:`zmq_put_n_det_alpha_unique` +* :c:func:`zmq_put_n_det_beta_unique` +* :c:func:`zmq_put_n_det_generators` +* :c:func:`zmq_put_n_det_selectors` +* :c:func:`zmq_put_n_states` +* :c:func:`zmq_put_n_states_diag` +* :c:func:`zmq_put_psi` +* :c:func:`zmq_put_psi_bilinear` +* :c:func:`zmq_put_psi_bilinear_matrix_columns` +* :c:func:`zmq_put_psi_bilinear_matrix_order` +* :c:func:`zmq_put_psi_bilinear_matrix_rows` +* :c:func:`zmq_put_psi_bilinear_matrix_values` +* :c:func:`zmq_put_psi_coef` +* :c:func:`zmq_put_psi_det` +* :c:func:`zmq_put_psi_det_alpha_unique` +* :c:func:`zmq_put_psi_det_beta_unique` +* :c:func:`zmq_put_psi_det_size` +* :c:func:`zmq_selection` +* :c:func:`zmq_set_running` \ No newline at end of file diff --git a/docs/source/programmers_guide/plugins.rst b/docs/source/programmers_guide/plugins.rst new file mode 100644 index 00000000..5ad9171a --- /dev/null +++ b/docs/source/programmers_guide/plugins.rst @@ -0,0 +1,30 @@ +================== +Developing plugins +================== + + +Creating a repository of plugins +-------------------------------- + +The purpose of :file:`$QP_ROOT/plugins` is to contain local copies of +external repositories of plugins. + +Create a repository, for example :file:`qp_plugins_user`, hosted somewhere +(GitLab, GitHub, etc...), and clone the repository in the +:file:`$QP_ROOT/plugins` directory. + + +Creating new plugins +-------------------- + +To create a new plugin named :file:`my_plugin` in this repository, run:: + + qp_plugins create -n my_plugin -r qp_plugins_user + + +Now, the plugin needs to be installed to be compiled:: + + qp_plugins install my_plugin + + + diff --git a/docs/source/programmers_guide/programming.rst b/docs/source/programmers_guide/programming.rst new file mode 100644 index 00000000..56e32707 --- /dev/null +++ b/docs/source/programmers_guide/programming.rst @@ -0,0 +1,82 @@ +======================= +Programming in the |qp| +======================= + +To program in the |qp|, it is required that you are familiar with the |IRPF90| +code generator. A GitBook can be found `here `_, +and programmers are encouraged to visit this manual. + +|IRPF90| make programming very simple. The only information a programmer needs +in order to write a new program is the name of the required |IRPF90| entities +which may already exist in other modules. For example, writing a program which +prints the Hartree-Fock energy is as simple as: + +.. code:: fortran + + program print_hf_energy + implicit none + BEGIN_DOC + ! Program which prints the Hartree-Fock energy + ! to the standard output + END_DOC + print *, 'HF energy = ', HF_energy + end + + +The only required information was the existence of a provider for +:command:`hf_energy`. A detailed list of all the providers, subroutines +and functions of the |qp| can be found in the appendix of this manual. + + + +Architecture +============ + +As |IRPF90| is used, the programmer doesn't have a full control of the sequence +of instructions in the produced Fortran code. This explains why the input data +is stored in a database rather than in sequential text files. Indeed, the +programmer can't know by advance in which order the files will be read, so a +simple random access to persistent data is needed. The |EZFIO| library generator +is a practical answer to this problem. + +The |qp| uses a collection of programs inter-operating together. Each of these +programs is reading and/or modifying information in the |EZFIO| database. +This is done mostly using the command line or scripting. + +.. important:: + + Each command modifies the state of the |EZFIO| database, so running twice the + same program on the same database may have different behaviors because of the + state of the database. For reproducibility, users are encouraged to run scripts + where a fresg new |EZFIO| database is created at the beginning of the + script. This way of running the |qp| makes calculations reproducible. + + +The computational part |qp| is organized in **modules**. A module is a +directory which contains multiple |IRPF90| files, a |README| and a |NEED| file. + +The |README| file contains documentation about the module, that is +automatically included in the documentation of the |qp|. The documentation is +generated by the `Sphinx documentation builder `_, +and it should be written using the |rst| format. + +The |NEED| file contains the list of the modules which are needed for the +current module. When a module is needed, it means that all the |IRPF90| files +it contains should be included in the current module. This is done +automatically during the building process, by creating symbolic links in the +current directory. + +To compile the program, the |Ninja| build system is used, and all the building +process is fully automated such that the programmer will never have to modify a +file by hand. Running :command:`ninja` inside a module will compile only the +module, and running :command:`ninja` at the root of the |qp| will build all the +modules, as well as the tools. + +.. cache compile +.. interface AOs / MOs => resultsFile +.. interface integrals => AO / MO +.. interface integrals MO => FCIDUMP +.. TODO : molden module in resultsFile + +.. include:: /work.rst + diff --git a/docs/source/programmers_guide/qp_name.rst b/docs/source/programmers_guide/qp_name.rst new file mode 100644 index 00000000..5667e97a --- /dev/null +++ b/docs/source/programmers_guide/qp_name.rst @@ -0,0 +1,35 @@ +.. _qp_name: + +qp_name +======= + +.. program:: qp_name + +Displays the names of all the files in which the provider/subroutine/function +given as argument is used. With the `-r` flag, the name can be changed in the +whole quantum package. + +Usage +----- + +.. code:: bash + + qp_name [-r | --rename=] + + +.. option:: -h + + Prints the help message. + + +.. option:: -r --rename= + + Renames the provider/subroutine/function and all its occurences. + + +.. note:: + + It is safe to create a commit before renaming a provider, and then to + check what has changed using git diff. + + diff --git a/docs/source/programmers_guide/qp_test.rst b/docs/source/programmers_guide/qp_test.rst new file mode 100644 index 00000000..4e7b3245 --- /dev/null +++ b/docs/source/programmers_guide/qp_test.rst @@ -0,0 +1,35 @@ +.. _qp_test: + +======= +qp_test +======= + +.. program:: qp_test + +This command runs the consistency test of |qp|. +The tests are run with the |Bats| shell testing environment. +If the name of a test of its number is specified on the command line, only this +test will be run. + +Usage +----- + +.. code:: bash + + qp_test [FLAGS] [TEST] + Flags : + [-a] Run all the tests + [-v] Verbose mode: shows the output of the runs + + +.. option:: -a + + Runs all the tests. By default, run only the tests of the current + directory, and the directories below. + +.. option:: -v + + Verbose mode. Print the output of the running executions of |qp|. + + + diff --git a/docs/source/programs/.gitignore b/docs/source/programs/.gitignore new file mode 100644 index 00000000..e69de29b diff --git a/docs/source/programs/cis.rst b/docs/source/programs/cis.rst new file mode 100644 index 00000000..0a7334bc --- /dev/null +++ b/docs/source/programs/cis.rst @@ -0,0 +1,78 @@ +.. _cis: + +.. program:: cis + +=== +cis +=== + + + This program takes a reference Slater determinant of ROHF-like + occupancy, and performs all single excitations on top of it. + Disregarding spatial symmetry, it computes the `n_states` lowest + eigenstates of that CI matrix. (see :option:`determinants n_states`) + + This program can be useful in many cases: + + + Ground state calculation + + To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` + (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save + the natural orbitals (see :ref:`.save_natorb.`) and re-run an + :ref:`.scf.` optimization from this |MO| guess. + + + Excited states calculations + + The lowest excited states are much likely to be dominated by + single-excitations. Therefore, running a :ref:`.cis.` will save + the `n_states` lowest states within the |CIS| space in the |EZFIO| + directory, which can afterwards be used as guess wave functions for + a further multi-state |FCI| calculation if :option:`determinants + read_wf` is set to |true| before running the :ref:`.fci.` + executable. + + If :option:`determinants s2_eig` is set to |true|, the |CIS| + will only retain states having the expected |S^2| value (see + :option:`determinants expected_s2`). Otherwise, the |CIS| will take + the lowest :option:`determinants n_states`, whatever multiplicity + they are. + + Note + + To discard some orbitals, use the :ref:`qp_set_mo_class` + command to specify: + + * *core* orbitals which will be always doubly occupied + + * *act* orbitals where an electron can be either excited from or to + + * *del* orbitals which will be never occupied + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`read_wf` diff --git a/docs/source/programs/cisd.rst b/docs/source/programs/cisd.rst new file mode 100644 index 00000000..000445ab --- /dev/null +++ b/docs/source/programs/cisd.rst @@ -0,0 +1,73 @@ +.. _cisd: + +.. program:: cisd + +==== +cisd +==== + + + + and performs all single and double excitations on top of it, disregarding + spatial symmetry and compute the "n_states" lowest eigenstates of that CI + matrix (see :option:`determinants n_states`). + + This program can be useful in many cases: + + * GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural + orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf + solution, + do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural + orbitals as a guess for the :c:func:`scf`. + + + + * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to + be dominanted by single- or double-excitations. + Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within + the CISD space + in the EZFIO folder, which can afterward be used as guess wave functions + for a further multi-state fci calculation if you specify "read_wf" = True + before running the fci executable (see :option:`determinants read_wf`). + Also, if you specify "s2_eig" = True, the cisd will only retain states + having the good value :math:`S^2` value + (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). + If "s2_eig" = False, it will take the lowest n_states, whatever + multiplicity they are. + + + + Note: if you would like to discard some orbitals, use + :ref:`qp_set_mo_class` to specify: + + * "core" orbitals which will be always doubly occupied + + * "act" orbitals where an electron can be either excited from or to + + * "del" orbitals which will be never occupied + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`read_wf` diff --git a/docs/source/programs/diagonalize_h.rst b/docs/source/programs/diagonalize_h.rst new file mode 100644 index 00000000..c07bbdd7 --- /dev/null +++ b/docs/source/programs/diagonalize_h.rst @@ -0,0 +1,32 @@ +.. _diagonalize_h: + +.. program:: diagonalize_h + +============= +diagonalize_h +============= + + + + which corresponds to the desired value of :option:`determinants expected_s2`. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst new file mode 100644 index 00000000..f7d6572c --- /dev/null +++ b/docs/source/programs/fci.rst @@ -0,0 +1,82 @@ +.. _fci: + +.. program:: fci + +=== +fci +=== + + + This program performs a |CIPSI|-like selected |CI| using a + stochastic scheme for both the selection of the important Slater + determinants and the computation of the |PT2| correction. This + |CIPSI|-like algorithm will be performed for the lowest states of + the variational space (see :option:`determinants n_states`). The + |FCI| program will stop when reaching at least one the two following + conditions: + + * number of Slater determinants > :option:`determinants n_det_max` + * |PT2| < :option:`perturbation pt2_max` + + The following other options can be of interest: + + :option:`determinants read_wf` + When set to |false|, the program starts with a ROHF-like Slater + determinant as a guess wave function. When set to |true|, the + program starts with the wave function(s) stored in the |EZFIO| + directory as guess wave function(s). + + :option:`determinants s2_eig` + When set to |true|, the selection will systematically add all the + necessary Slater determinants in order to have a pure spin wave + function with an |S^2| value corresponding to + :option:`determinants expected_s2`. + + For excited states calculations, it is recommended to start with + :ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in + a restricted set of |MOs|, and to set :option:`determinants s2_eig` + to |true|. + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`is_zmq_slave` + * :c:data:`do_pt2` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run_cipsi` + * :c:func:`run_slave_cipsi` + * :c:func:`run_stochastic_cipsi` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`n_det` + * :c:data:`psi_occ_pattern` + * :c:data:`c0_weight` + * :c:data:`distributed_davidson` + * :c:data:`psi_coef` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_energy` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_energy` + * :c:data:`pt2_stoch_istate` + * :c:data:`read_wf` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` diff --git a/docs/source/programs/fcidump.rst b/docs/source/programs/fcidump.rst new file mode 100644 index 00000000..89351081 --- /dev/null +++ b/docs/source/programs/fcidump.rst @@ -0,0 +1,36 @@ +.. _fcidump: + +.. program:: fcidump + +======= +fcidump +======= + + + + The fcidump program supports 3 types of MO_class : + + * the "core" orbitals which are always doubly occupied in the calculation + + * the "del" orbitals that are never occupied in the calculation + + * the "act" orbitals that will be occupied by a varying number of electrons + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`elec_beta_num` + * :c:data:`list_act` + * :c:data:`ezfio_filename` + * :c:data:`core_fock_operator` + * :c:data:`core_bitmask` + * :c:data:`elec_num` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`elec_alpha_num` + * :c:data:`mo_one_e_integrals` + * :c:data:`n_act_orb` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_integrals_map` + * :c:data:`core_energy` diff --git a/docs/source/programs/four_idx_transform.rst b/docs/source/programs/four_idx_transform.rst new file mode 100644 index 00000000..c4ab4887 --- /dev/null +++ b/docs/source/programs/four_idx_transform.rst @@ -0,0 +1,26 @@ +.. _four_idx_transform: + +.. program:: four_idx_transform + +================== +four_idx_transform +================== + + + + This program can be useful if the AO --> MO transformation is an expensive step by itself. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`io_mo_two_e_integrals` + * :c:data:`mo_two_e_integrals_in_map` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`io_mo_two_e_integrals` diff --git a/docs/source/programs/ks_scf.rst b/docs/source/programs/ks_scf.rst new file mode 100644 index 00000000..4c75e8ce --- /dev/null +++ b/docs/source/programs/ks_scf.rst @@ -0,0 +1,47 @@ +.. _ks_scf: + +.. program:: ks_scf + +====== +ks_scf +====== + + + optional: mo_basis.mo_coef + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`io_mo_one_e_integrals` + * :c:data:`mu_erf_dft` + * :c:data:`density_for_dft` + * :c:data:`io_ao_one_e_integrals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_coherence_functional` + * :c:func:`create_guess` + * :c:func:`orthonormalize_mos` + * :c:func:`run` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`density_for_dft` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`mo_label` diff --git a/docs/source/programs/molden.rst b/docs/source/programs/molden.rst new file mode 100644 index 00000000..68a84a6f --- /dev/null +++ b/docs/source/programs/molden.rst @@ -0,0 +1,24 @@ +.. _molden: + +.. program:: molden + +====== +molden +====== + + + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`write_ao_basis` + * :c:func:`write_geometry` + * :c:func:`write_intro_gamess` + * :c:func:`write_mo_basis` diff --git a/docs/source/programs/print_e_conv.rst b/docs/source/programs/print_e_conv.rst new file mode 100644 index 00000000..38f7cd43 --- /dev/null +++ b/docs/source/programs/print_e_conv.rst @@ -0,0 +1,27 @@ +.. _print_e_conv: + +.. program:: print_e_conv + +============ +print_e_conv +============ + + + + * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det + + * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ezfio_filename` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine_e_conv` diff --git a/docs/source/programs/print_wf.rst b/docs/source/programs/print_wf.rst new file mode 100644 index 00000000..dce4795f --- /dev/null +++ b/docs/source/programs/print_wf.rst @@ -0,0 +1,34 @@ +.. _print_wf: + +.. program:: print_wf + +======== +print_wf +======== + + + + and a first-order perturbative analysis of the wave function. + + If the wave function strongly deviates from the first-order analysis, something funny is going on :) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` diff --git a/docs/source/programs/pt2.rst b/docs/source/programs/pt2.rst new file mode 100644 index 00000000..e2c83c7e --- /dev/null +++ b/docs/source/programs/pt2.rst @@ -0,0 +1,50 @@ +.. _pt2: + +.. program:: pt2 + +=== +pt2 +=== + + + + The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic + + error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`) + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`is_zmq_slave` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`psi_energy` + * :c:data:`threshold_generators` + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`run` + * :c:func:`run_slave_cipsi` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`distributed_davidson` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`psi_energy` + * :c:data:`psi_energy` + * :c:data:`pt2_stoch_istate` + * :c:data:`read_wf` + * :c:data:`state_average_weight` + * :c:data:`threshold_generators` diff --git a/docs/source/programs/rs_ks_scf.rst b/docs/source/programs/rs_ks_scf.rst new file mode 100644 index 00000000..d28d2178 --- /dev/null +++ b/docs/source/programs/rs_ks_scf.rst @@ -0,0 +1,48 @@ +.. _rs_ks_scf: + +.. program:: rs_ks_scf + +========= +rs_ks_scf +========= + + + optional: mo_basis.mo_coef + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`io_mo_one_e_integrals` + * :c:data:`mu_erf_dft` + * :c:data:`density_for_dft` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`check_coherence_functional` + * :c:func:`create_guess` + * :c:func:`orthonormalize_mos` + * :c:func:`run` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`density_for_dft` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`mo_label` diff --git a/docs/source/programs/save_natorb.rst b/docs/source/programs/save_natorb.rst new file mode 100644 index 00000000..ce969647 --- /dev/null +++ b/docs/source/programs/save_natorb.rst @@ -0,0 +1,43 @@ +.. _save_natorb: + +.. program:: save_natorb + +=========== +save_natorb +=========== + + + + extracts the corresponding natural orbitals and set them as the new MOs + + If this is a multi-state calculation, the density matrix that produces the natural orbitals + + is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight). + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_e_n` + * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic` + * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo` + * :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals` + * :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals` + * :c:func:`save_natural_mos` + * :c:func:`save_ref_determinant` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_occ` + * :c:data:`read_wf` diff --git a/docs/source/programs/save_one_e_dm.rst b/docs/source/programs/save_one_e_dm.rst new file mode 100644 index 00000000..518483df --- /dev/null +++ b/docs/source/programs/save_one_e_dm.rst @@ -0,0 +1,33 @@ +.. _save_one_e_dm: + +.. program:: save_one_e_dm + +============= +save_one_e_dm +============= + + + Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation. + + This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module). + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine_save_one_e_dm` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`read_wf` diff --git a/docs/source/programs/save_ortho_mos.rst b/docs/source/programs/save_ortho_mos.rst new file mode 100644 index 00000000..6666e7ed --- /dev/null +++ b/docs/source/programs/save_ortho_mos.rst @@ -0,0 +1,29 @@ +.. _save_ortho_mos: + +.. program:: save_ortho_mos + +============== +save_ortho_mos +============== + + + + and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`. + + Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs. + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`orthonormalize_mos` + * :c:func:`save_mos` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_coef` + * :c:data:`mo_label` diff --git a/docs/source/programs/scf.rst b/docs/source/programs/scf.rst new file mode 100644 index 00000000..4d6abee0 --- /dev/null +++ b/docs/source/programs/scf.rst @@ -0,0 +1,36 @@ +.. _scf: + +.. program:: scf + +=== +scf +=== + + + + output: hartree_fock.energy + + optional: mo_basis.mo_coef + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`create_guess` + * :c:func:`orthonormalize_mos` + * :c:func:`run` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`mo_coef` + * :c:data:`level_shift` + * :c:data:`mo_coef` + * :c:data:`mo_label` diff --git a/docs/source/programs/write_integrals_erf.rst b/docs/source/programs/write_integrals_erf.rst new file mode 100644 index 00000000..1cf64a11 --- /dev/null +++ b/docs/source/programs/write_integrals_erf.rst @@ -0,0 +1,30 @@ +.. _write_integrals_erf: + +.. program:: write_integrals_erf + +=================== +write_integrals_erf +=================== + + + + .. hlist:: + :columns: 3 + + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_ao_two_e_integrals` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`routine` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_mo_two_e_integrals` diff --git a/docs/source/research.bib b/docs/source/research.bib new file mode 100644 index 00000000..1676cf24 --- /dev/null +++ b/docs/source/research.bib @@ -0,0 +1,325 @@ +%%% ARXIV TO BE UPDATED %%% +@article{Applencourt2018Dec, + author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony}, + title = {{Spin adaptation with determinant-based selected configuration interaction}}, + journal = {arXiv}, + year = {2018}, + month = {Dec}, + eprint = {1812.06902}, + url = {https://arxiv.org/abs/1812.06902} +} + +@article{Loos2018Nov, + author = {Loos, Pierre-Fran{\c{c}}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + title = {{Reference Energies for Double Excitations}}, + journal = {arXiv}, + year = {2018}, + month = {Nov}, + pages = {1811.12861}, + url = {https://arxiv.org/abs/1811.12861} +} + +@article{Flores2018Nov, + author = { {Pineda Flores}, Sergio D. and Neuscamman, Eric}, + title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}}, + journal = {arXiv}, + year = {2018}, + month = {Nov}, + pages = {1811.00583}, + url = {https://arxiv.org/abs/1811.00583} +} + + + + + + +%%%% PUBLISHED PAPERS +@article{Giner_2018, + doi = {10.1063/1.5052714}, + url = {https://doi.org/10.1063%2F1.5052714}, + year = 2018, + month = {nov}, + publisher = {{AIP} Publishing}, + volume = {149}, + number = {19}, + pages = {194301}, + author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse}, + title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach}, + journal = {The Journal of Chemical Physics} +} + + +@article{Giner2018Oct, + author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali}, + title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}}, + journal = {J. Chem. Theory Comput.}, + year = {2018}, + month = {Oct}, + issn = {1549-9618}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.8b00591} +} + +@article{Loos_2018, + doi = {10.1021/acs.jctc.8b00406}, + url = {https://doi.org/10.1021%2Facs.jctc.8b00406}, + year = 2018, + month = {jul}, + publisher = {American Chemical Society ({ACS})}, + volume = {14}, + number = {8}, + pages = {4360--4379}, + author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin}, + title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks}, + journal = {Journal of Chemical Theory and Computation} +} +@article{Scemama_2018, + doi = {10.1021/acs.jctc.7b01250}, + url = {https://doi.org/10.1021%2Facs.jctc.7b01250}, + year = 2018, + month = {jan}, + publisher = {American Chemical Society ({ACS})}, + volume = {14}, + number = {3}, + pages = {1395--1402}, + author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos}, + title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}}, + journal = {Journal of Chemical Theory and Computation} +} +@article{Scemama_2018.2, + doi = {10.1063/1.5041327}, + url = {https://doi.org/10.1063%2F1.5041327}, + year = 2018, + month = {jul}, + publisher = {{AIP} Publishing}, + volume = {149}, + number = {3}, + pages = {034108}, + author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos}, + title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}, + journal = {The Journal of Chemical Physics} +} +@article{Dash_2018, + doi = {10.1021/acs.jctc.8b00393}, + url = {https://doi.org/10.1021%2Facs.jctc.8b00393}, + year = 2018, + month = {jun}, + publisher = {American Chemical Society ({ACS})}, + volume = {14}, + number = {8}, + pages = {4176--4182}, + author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi}, + title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo}, + journal = {Journal of Chemical Theory and Computation} +} +@article{Garniron_2018, + doi = {10.1063/1.5044503}, + url = {https://doi.org/10.1063%2F1.5044503}, + year = 2018, + month = {aug}, + publisher = {{AIP} Publishing}, + volume = {149}, + number = {6}, + pages = {064103}, + author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos}, + title = {Selected configuration interaction dressed by perturbation}, + journal = {The Journal of Chemical Physics} +} +@article{Giner_2017, + doi = {10.1063/1.4984616}, + url = {https://doi.org/10.1063%2F1.4984616}, + year = 2017, + month = {jun}, + publisher = {{AIP} Publishing}, + volume = {146}, + number = {22}, + pages = {224108}, + author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu}, + title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + journal = {The Journal of Chemical Physics} +} +@article{Garniron_2017, + doi = {10.1063/1.4980034}, + url = {https://doi.org/10.1063%2F1.4980034}, + year = 2017, + month = {apr}, + publisher = {{AIP} Publishing}, + volume = {146}, + number = {15}, + pages = {154107}, + author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama}, + title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster}, + journal = {The Journal of Chemical Physics} +} +@article{Garniron_2017.2, + doi = {10.1063/1.4992127}, + url = {https://doi.org/10.1063%2F1.4992127}, + year = 2017, + month = {jul}, + publisher = {{AIP} Publishing}, + volume = {147}, + number = {3}, + pages = {034101}, + author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel}, + title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, + journal = {The Journal of Chemical Physics} +} +@article{Giner_2017.2, + doi = {10.1016/j.comptc.2017.03.001}, + url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001}, + year = 2017, + month = {sep}, + publisher = {Elsevier {BV}}, + volume = {1116}, + pages = {134--140}, + author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu}, + title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + journal = {Computational and Theoretical Chemistry} +} + +@article{Giner_2017.3, +author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas}, +title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory}, +journal = {Journal of Chemical Theory and Computation}, +volume = {13}, +number = {2}, +pages = {475-487}, +year = {2017}, +doi = {10.1021/acs.jctc.6b00827}, +note ={PMID: 28094936}, +URL = {https://doi.org/10.1021/acs.jctc.6b00827}, +eprint = {https://doi.org/10.1021/acs.jctc.6b00827} +} +@article{Giner2016Mar, + author = {Giner, Emmanuel and Angeli, Celestino}, + title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}}, + journal = {J. Chem. Phys.}, + volume = {144}, + number = {10}, + pages = {104104}, + year = {2016}, + month = {Mar}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.4943187} +} +@article{Giner_2016, + doi = {10.1063/1.4940781}, + url = {https://doi.org/10.1063%2F1.4940781}, + year = 2016, + month = {feb}, + publisher = {{AIP} Publishing}, + volume = {144}, + number = {6}, + pages = {064101}, + author = {E. Giner and G. David and A. Scemama and J. P. Malrieu}, + title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism}, + journal = {The Journal of Chemical Physics} +} + +@article{Caffarel_2016, + doi = {10.1063/1.4947093}, + url = {https://doi.org/10.1063%2F1.4947093}, + year = 2016, + month = {apr}, + publisher = {{AIP} Publishing}, + volume = {144}, + number = {15}, + pages = {151103}, + author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}, + journal = {The Journal of Chemical Physics} +} +@incollection{Caffarel_2016.2, + doi = {10.1021/bk-2016-1234.ch002}, + url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002}, + year = 2016, + month = {jan}, + publisher = {American Chemical Society}, + pages = {15--46}, + author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + title = {Using CIPSI Nodes in Diffusion Monte Carlo}, + booktitle = {{ACS} Symposium Series} +} +@article{Giner_2015, + doi = {10.1063/1.4905528}, + url = {https://doi.org/10.1063%2F1.4905528}, + year = 2015, + month = {jan}, + publisher = {{AIP} Publishing}, + volume = {142}, + number = {4}, + pages = {044115}, + author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions}, + journal = {The Journal of Chemical Physics} +} + +@article{Giner2015Sep, + author = {Giner, Emmanuel and Angeli, Celestino}, + title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}}, + journal = {J. Chem. Phys.}, + volume = {143}, + number = {12}, + pages = {124305}, + year = {2015}, + month = {Sep}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.4931639} +} + +@article{Scemama_2014, + doi = {10.1063/1.4903985}, + url = {https://doi.org/10.1063%2F1.4903985}, + year = 2014, + month = {dec}, + publisher = {{AIP} Publishing}, + volume = {141}, + number = {24}, + pages = {244110}, + author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel}, + title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, + journal = {The Journal of Chemical Physics} +} +@article{Caffarel_2014, + doi = {10.1021/ct5004252}, + url = {https://doi.org/10.1021%2Fct5004252}, + year = 2014, + month = {nov}, + publisher = {American Chemical Society ({ACS})}, + volume = {10}, + number = {12}, + pages = {5286--5296}, + author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s}, + title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule}, + journal = {Journal of Chemical Theory and Computation} +} +@article{Giner_2013, + doi = {10.1139/cjc-2013-0017}, + url = {https://doi.org/10.1139%2Fcjc-2013-0017}, + year = 2013, + month = {sep}, + publisher = {Canadian Science Publishing}, + volume = {91}, + number = {9}, + pages = {879--885}, + author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, + journal = {Canadian Journal of Chemistry} +} + +@article{Scemama2013Nov, + author = {Scemama, Anthony and Giner, Emmanuel}, + title = {{An efficient implementation of Slater-Condon rules}}, + journal = {arXiv}, + year = {2013}, + month = {Nov}, + eprint = {1311.6244}, + url = {https://arxiv.org/abs/1311.6244} +} + + + + diff --git a/docs/source/users_guide/configure.rst b/docs/source/users_guide/configure.rst new file mode 100644 index 00000000..8d519c6f --- /dev/null +++ b/docs/source/users_guide/configure.rst @@ -0,0 +1,37 @@ +========= +configure +========= + + +.. program:: configure + +Program that can either configure the compilations options or download/install +external dependencies (see the installation description). + +Usage +----- + +.. code:: bash + + ./configure [-h | -c | -i ] + +.. option:: -c , --config + + Define a configuration file, in :file`${QP_ROOT}/config/` + +.. option:: -h, --help + + Print the help message + +.. option:: -i , --install + + Try to install . Use at your own risk. + +Example +------- + +.. code:: bash + + ./configure + ./configure -c config/gfortran.cfg + diff --git a/docs/source/users_guide/excited_states.rst b/docs/source/users_guide/excited_states.rst new file mode 100644 index 00000000..980d7bf5 --- /dev/null +++ b/docs/source/users_guide/excited_states.rst @@ -0,0 +1,39 @@ +.. _excited_states: + +============== +Excited states +============== + +It is possible to run excited states calculations with the quantum +package. To do this, set :option:`determinants n_states` to the number +of requested states. The selection criterion will be the maximum of the +selection criteria for each state. If the Davidson diagonalization has +difficulties to converge, increase the :option:`davidson n_states_diag` +value. + +When computing multiple states, it is good to have the +:option:`determinants s2_eig` flag |true|. This will force the Davidson +algorithm to choose only vectors with a value of |S^2| equal to +:option:`determinants expected_s2`. Otherwise, different spin states +will come out in the diagonalization. + +The |qp| doesn't take account of the symmetry. Due to numerical noise, +excited states of different symmetries may enter in the calculation. +Note that it is possible to make state-average calculation of states +with different symmetries and/or different spin multiplicities. + +To include excited state of all possible symmetries, a simple trick is +to run a preliminary multi-state |CIS| calculation using the :ref:`CIS` +program, and then running the selected |FCI| restarting from the |CIS| +states, setting :option:`determinants read_wf` to |true|. + +Usually, it is good practice to use state-averaged natural |MOs| so that +all states have |MOs| of comparable quality. This allows for a faster +convergence of excitation energies. + + +.. seealso:: + + The documentation of the :c:func:`scf`, :c:func:`cis` and + :c:func:`fci` programs. + diff --git a/docs/source/users_guide/index.rst b/docs/source/users_guide/index.rst new file mode 100644 index 00000000..33478cb9 --- /dev/null +++ b/docs/source/users_guide/index.rst @@ -0,0 +1,21 @@ +Index of commands +================= + +.. toctree:: + :maxdepth: 1 + :glob: + + configure + qpsh + qp_* + + +Index of programs +================= + +.. toctree:: + :maxdepth: 1 + :glob: + + /programs/* + diff --git a/docs/source/users_guide/interfaces.rst b/docs/source/users_guide/interfaces.rst new file mode 100644 index 00000000..c00b165e --- /dev/null +++ b/docs/source/users_guide/interfaces.rst @@ -0,0 +1,30 @@ +Interfaces +========== + +.. TODO + +A few interfaces to external codes are available. + +\* -> |qp| +---------- + +`GAMESS`_ / Gaussian + Using the |resultsFile| Python library, the geometry and |MOs| can be read. + This is useful to make calculations with |CASSCF| orbitals + +|qp| -> \* +---------- + +`Molden`_ + 3D plots of Molecular Orbitals + +FCIDUMP + Interface with the |FCI| - |QMC| program `NECI`_, or the semi-stochastic + Heat-Bath |CI| program `Dice`_. + +`QMCPack`_ / `CHAMP `_ / +`QMC=Chem`_ +Trial wave functions can be used for |QMC|, with or without pseudo-potentials. +These interfaces are provided as `external plugins`_. + + diff --git a/docs/source/users_guide/natural_orbitals.rst b/docs/source/users_guide/natural_orbitals.rst new file mode 100644 index 00000000..3263531f --- /dev/null +++ b/docs/source/users_guide/natural_orbitals.rst @@ -0,0 +1,64 @@ +Natural orbitals +================ + +Summary +------- + +To produce state-average natural orbitals, run :: + + qp_run save_natorb file.ezfio + +The MOs will be replaced, so the two-electron integrals and the wave +function are invalidated as well. + + + +Extracting natural orbitals +--------------------------- + +Once obtained the near |FCI| wave function, one can obtain many +Onquantities related to it. e of these quantities are the natural +Onorbitals which have the properties of diagonalizing the one-body +Ondensity matrix: + + .. math:: + + \rho_{ij} = \delta_{ij} + +where the element of the one-body density matrix :math:`\rho_{ij}` is +define as: + + + .. math:: + + \rho_{ij} = \langle \Psi | \left( a^{\dagger}_{j,\alpha} a_{i,\alpha} + a^{\dagger}_{j,\beta} a_{i,\beta} \right) | \Psi \rangle + + +These orbitals are in general known to be better than the usual |HF| +|MOs| as they are obtained from a correlated wave function. To use these +orbitals for future calculations, one has to replace the current |MOs| +by the natural orbitals. To do so, just run: + +.. code:: + + qp_run save_natorb file.ezfio + + +Hands on +-------- + +.. important:: + + As the |MOs| are changed, for the sake of coherence of future + calculations, the save_natorb program *automatically removes the + current wave function* stored in the |EZFIO| database and replaces + it by a single Slater determinant corresponding to a |HF| occupation + of the new spin orbitals. Also, all the keywords to read the one- + and two-electron integrals on the |MO| basis are set to ``None`` in + order to be sure to avoid reading integrals incompatible with the + current set of |MOs|. + +.. seealso:: + + The documentation of the :c:func:`save_natorb` program. + diff --git a/docs/source/users_guide/plugins.rst b/docs/source/users_guide/plugins.rst new file mode 100644 index 00000000..e9153177 --- /dev/null +++ b/docs/source/users_guide/plugins.rst @@ -0,0 +1,54 @@ +============================= +Working with external plugins +============================= + + +|qp| has very few executables out of the box. Most of the time, +external plugins need to be downloaded and installed in the +:file:`$QP_ROOT/plugins` directory. + +Plugins are usually hosted in external repositories. To download a +plugin, the remote repository needs to be downloaded, and the plugins of +the repository can be selected for installation. + +To download an external repository of plugins, run the following +command: + +.. code-block:: bash + + qp_plugins download http://somewhere/over/the/rainbow/ext_repo + + +This downloads a copy of the repository of external plugins :file:`ext_repo` +in :file:`$QP_ROOT/plugins`. + +The list of available uninstalled plugins can be seen using: + +.. code-block:: bash + + qp_plugins list -u + + +Now, the specific plugin :file:`ext_module` contained in the repository +:file:`ext_repo` can be installed using: + +.. code-block:: bash + + qp_plugins install ext_module + + +The module is now accessible via a symbolic link in :file:`$QP_ROOT/src`, +and can be compiled as any module, running |Ninja|. + + +To remove the module, run + +.. code-block:: bash + + qp_plugins uninstall ext_module + + +.. seealso:: + + For a more detailed explanation and an example, see :ref:`qp_plugins`. + diff --git a/docs/source/users_guide/printing.rst b/docs/source/users_guide/printing.rst new file mode 100644 index 00000000..8509a2d8 --- /dev/null +++ b/docs/source/users_guide/printing.rst @@ -0,0 +1,42 @@ +Printing the near-|FCI| wave function +===================================== + +Once obtained the near-|FCI| energy, one can also take a closer look at +the wave function stored in the |EZFIO| database. If the wave function +contains less than :math:`10^4` determinants, you can directly read it +with the :ref:`qp_edit` command. Just run + +.. code:: + + qp_edit file.ezfio + + +.. important:: + + The :ref:`qp_edit` mode virtually makes human-friendly the + architecture of the |EZFIO| database through the use of a + the text editor defined by the :envvar:`EDITOR` environment + variable. + + +Then, look for the word *hand* when you are in the :ref:`qp_edit` +mode. If the research is negative, then it means that the wave +function stored in the |EZFIO| database is too large to be edited +interactively in :ref:`qp_edit` mode. An alternative is to use the +:command:`print_wf` command: + +.. code:: + + qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf + +This program will, by default, print out the first :math:`10^4` +determinants whatever the size of the wave function stored in the +|EZFIO| folder. If you want to change the number of printed Slater +determinants, just change the :option:`determinants n_det_print_wf` +keyword using the :ref:`qp_edit` tool. + +.. seealso:: + + The documentation of the :ref:`print_wf` program. + + diff --git a/docs/source/users_guide/qp_convert_output_to_ezfio.rst b/docs/source/users_guide/qp_convert_output_to_ezfio.rst new file mode 100644 index 00000000..171e2796 --- /dev/null +++ b/docs/source/users_guide/qp_convert_output_to_ezfio.rst @@ -0,0 +1,44 @@ +.. _qp_convert_output_to_ezfio: + +qp_convert_output_to_ezfio +========================== + +.. program:: qp_convert_output_to_ezfio + +This Python script uses the `resultsFile`_ Python library to gather the +geometry, |AOs| and |MOs| from output files of |GAMESS| or Gaussian, and +puts this data in an |EZFIO| database. Some constraints are necessary +in the output file : the run needs to be a single point |HF|, |DFT| or +|CAS| |SCF|. + +Usage +----- + +.. code:: bash + + qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE + +.. option:: -o, --output=EZFIO_DIR + + Renames the |EZFIO| directory. If this option is not present, the + default name fill be :file:`FILE.ezfio` + +.. note:: + + All the parameters of the wave functgion need to be presente in the + output file : complete description of the |AO| basis set, full set of + molecular orbitals, etc. + + The following keywords are necessary for GAU$$IAN :: + + GFPRINT pop=Full + + +Example +------- + +.. code:: bash + + qp_convert_output_to_ezfio h2o.out -o h2o + + diff --git a/docs/source/users_guide/qp_create_ezfio_from_xyz.rst b/docs/source/users_guide/qp_create_ezfio_from_xyz.rst new file mode 100644 index 00000000..266cc32a --- /dev/null +++ b/docs/source/users_guide/qp_create_ezfio_from_xyz.rst @@ -0,0 +1,169 @@ +.. _qp_create_ezfio: + +qp_create_ezfio +=============== + +.. program:: qp_create_ezfio + +This command creates an |EZFIO| directory from a standard `xyz` file or +from a `z-matrix` file in Gaussian format. + +Usage +----- + +.. code:: bash + + qp_create_ezfio [-a] -b [-c ] [-d ] + [-h] [-m ] [-o EZFIO_DIR] [-p ] [-x] [--] FILE + + +.. option:: -a, --au + + If present, input geometry is in atomic units. + + +.. option:: -b, --basis= + + Name of basis set. The basis set is defined as a single string if + all the atoms are taken from the same basis set, otherwise specific + elements can be defined as follows:: + + -b "cc-pcvdz | H:cc-pvdz | C:6-31g" + -b "cc-pvtz | 1,H:sto-3g | 3,H:6-31g" + + By default, the basis set is obtained from the local database of the. + |qp| This option is mandatory . + + If ```` is set to ``show``, the list of all available basis + sets is displayed. + + +.. option:: -c, --charge= + + Total charge of the molecule. Default is 0. + + +.. option:: -d, --dummy= + + Add dummy atoms (X) between atoms when the distance between two atoms + is less than :math:`x \times \sum R_\mathrm{cov}`, the covalent radii + of the atoms. The default is x=0, so no dummy atom is added. + + +.. option:: -h, --help + + Print the help text and exit + + +.. option:: -m, --multiplicity= + + Spin multiplicity :math:`2S+1` of the molecule. Default is 1. + + +.. option:: -o, --output=EZFIO_DIR + + Name of the created |EZFIO| directory. + +.. option:: -p , --pseudo= + + Name of the pseudo-potential. Follows the same conventions as the basis set. + +.. option:: -x, --cart + + Compute |AOs| in the Cartesian basis set (6d, 10f, ...) + + +Using custom atomic basis sets +------------------------------ + +If a file with the same name as the basis set exists, this file will +be read. For example, if the file containing the basis set is named +``custom.basis``, and the *xyz* geometry is in ``molecule.xyz``, the +following should be used:: + + qp_create_ezfio -b custom.basis molecule.xyz + +Basis set files should be given in |GAMESS| format, where the full +names of the atoms are given, and the basis sets for each element are +separated by a blank line. Here is an example :: + + HYDROGEN + S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 + S 1 + 1 0.1220000 1.0000000 + P 1 + 1 0.7270000 1.0000000 + + BORON + S 8 + 1 4570.0000000 0.0006960 + 2 685.9000000 0.0053530 + 3 156.5000000 0.0271340 + 4 44.4700000 0.1013800 + 5 14.4800000 0.2720550 + 6 5.1310000 0.4484030 + 7 1.8980000 0.2901230 + 8 0.3329000 0.0143220 + S 8 + 1 4570.0000000 -0.0001390 + 2 685.9000000 -0.0010970 + 3 156.5000000 -0.0054440 + 4 44.4700000 -0.0219160 + 5 14.4800000 -0.0597510 + 6 5.1310000 -0.1387320 + 7 1.8980000 -0.1314820 + 8 0.3329000 0.5395260 + S 1 + 1 0.1043000 1.0000000 + P 3 + 1 6.0010000 0.0354810 + 2 1.2410000 0.1980720 + 3 0.3364000 0.5052300 + P 1 + 1 0.0953800 1.0000000 + D 1 + 1 0.3430000 1.0000000 + + +Using custom pseudo-potentials +------------------------------ + +As for the basis set, if a file with the same name as the +pseudo-potential exists, this file will be read. For example, if the +file containing the custom pseudo-potential is named ``custom.pseudo``, +the basis set is named ``custom.basis``, and the *xyz* geometry is in +``molecule.xyz``, the following command should be used + +.. code:: bash + + qp_create_ezfio -b custom.basis -p custom.pseudo molecule.xyz + +Pseudo-potential files should be given in a format very close to +|GAMESS| format. The first line should be formatted as ``%s GEN %d %d`` +where the first string is the chemical symbol, the first integer is +the number of core electrons to be removed and the second integer is +LMAX+1 as in |GAMESS| format. The pseudo-potential for each element are +separated by a blank line. Here is an example :: + + Ne GEN 2 1 + 3 + 8.00000000 1 10.74945199 + 85.99561593 3 10.19801460 + -56.79004456 2 10.18694048 + 1 + 55.11144535 2 12.85042963 + + F GEN 2 1 + 3 + 7.00000000 1 11.39210685 + 79.74474797 3 10.74911370 + -49.45159098 2 10.45120693 + 1 + 50.25646328 2 11.30345826 + + + + diff --git a/docs/source/users_guide/qp_edit.rst b/docs/source/users_guide/qp_edit.rst new file mode 100644 index 00000000..c9f94530 --- /dev/null +++ b/docs/source/users_guide/qp_edit.rst @@ -0,0 +1,68 @@ +.. _qp_edit: + +======= +qp_edit +======= + +.. program:: qp_edit + + +This command reads the content of the |EZFIO| directory and creates +a temporary file containing the data. The data is presented as a +*ReStructured Text* (rst) document, where each section corresponds to +the corresponding |qp| module. The content of the file can be modified +to change the input parameters. When the text editor is closed, the +updated data is saved into the |EZFIO| directory. + +.. note:: + The text editor which will be opened is defined by the :envvar:`EDITOR` + environment variable. If this variable is not set, the :command:`vi` + text editor will be used by default. + +.. warning:: + When the wave function is too large (more than 10 000 determinants), the + determinants are not displayed. + +.. note:: + On some machines the terminal will be stuck in inverted colors after using + qp_edit. To Avoid this problem, put in your :file:`$HOME/.vimrc`:: + + set t_ti= + set t_te= + + +Usage +----- + +.. code:: bash + + qp_edit [-c] [-h] [-n ] [-s ] [--] EZFIO_DIR + +.. option:: -c, --check + + Checks the input data + +.. option:: -h, --help + + Print the help text and exits + +.. option:: -n, --ndet= + + Truncates the wavefunction to the target number of determinants + +.. option:: -s, --state= + + Select the states to extract from the |EZFIO| directory, using the same conventions + as :ref:`qp_set_mo_class`. See example below. + + +Example +------- + +.. code:: bash + + qp_edit --state="[1,3-5]" test.ezfio + +Removes all states except states 1,3,4 and 5 from :file:`test.ezfio`. +The resulting |EZFIO| directory has 4 states. + diff --git a/docs/source/users_guide/qp_export_as_tgz.rst b/docs/source/users_guide/qp_export_as_tgz.rst new file mode 100644 index 00000000..e498cde4 --- /dev/null +++ b/docs/source/users_guide/qp_export_as_tgz.rst @@ -0,0 +1,30 @@ +================ +qp_export_as_tgz +================ + +.. program:: qp_export_as_tgz + +In some HPC facilities, the access to the internet is limited for +security reasons. In such an environment, the installation of |QP| is +sometimes very painful because the OCaml compiler and the libraries +can't be installed by a non-root user. + +This command creates a self-contained binary distribution in the form of +a `tar.gz` file that can be copied on another machine. + +Usage +----- + +.. code:: bash + + qp_export_as_tgz [-h|--help] + +.. option:: -h, --help + + Prints the help message + +.. note:: + There can be conflicts due to the version of glibc. The machine on which |QP| is + compiled should be the oldest one. + + diff --git a/docs/source/users_guide/qp_plugins.rst b/docs/source/users_guide/qp_plugins.rst new file mode 100644 index 00000000..18a41ba8 --- /dev/null +++ b/docs/source/users_guide/qp_plugins.rst @@ -0,0 +1,115 @@ +.. _qp_plugins: + +========== +qp_plugins +========== + +.. program:: qp_plugins + +This command deals with all external plugins of |qp|. Plugin +repositories can be downloaded, and the plugins in these repositories +can be installed/uninstalled or created. + +Usage +----- + +.. code:: bash + + qp_plugins list [-i] [-u] [-q] + qp_plugins download + qp_plugins install ... + qp_plugins uninstall + qp_plugins create -n [-r ] [...] + +.. option:: list + + List all the available plugins. + +.. option:: -i, --installed + + List all the *installed* plugins. + +.. option:: -u, --uninstalled + + List all the *uninstalled* plugins. + +.. option:: -q, --repositories + + List all the downloaded repositories. + +.. option:: download + + Download an external repository. The URL points to a tar.gz file or a + git repository, for example: + + * http://example.com/site/example.tar.gz + * git@gitlab.com:user/example_repository + +.. option:: install + + Install the plugin ``plugin_name``. + +.. option:: uninstall + + Uninstall the plugin ``plugin_name``. + +.. option:: -n, --name= + + Create a new plugin named ``plugin_name`` (in local repository by default). + +.. option:: -r, --repository= + + Specify in which repository the new plugin will be created. + + + +Example +------- + +Let us download, install and compile some specific external plugins from +``_ . + +First, download the git repo associated to these plugins. To do so, +first go to the `plugins` directory in the |QP| and execute: + +.. code:: bash + + qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer + + +This will create in the directory `plugins` a local copy of +the git repo located at the URL you indicated. Then, go in +`qp_plugins_eginer/stable/` + +.. code:: bash + + cd qp_plugins_eginer/stable/ + +In the directory `stable`, there are many directories which all +correspond to a specific plugin that have been developed by the person +in charge of the repository. All these plugins might use some global +variables and routines contained in the core modules of the |QP|. + +Now let us install the plugin `rsdft_cipsi`: + +.. code:: bash + + qp_plugins install rsdft_cipsi + +This will link this directory to the |QP| which means that when the code +will be compiled, this plugin will be compiled to and therefore all the +executables/scripts/input keywords contained in this module will be +available as if there were part of the core of the |QP|. + +Then, to compile the new plugin, just recompile the |QP| as usual by +going at the root of the |QP| directory: + +.. code:: bash + + cd $QP_ROOT + ninja + +Finally, if you go back to the plugin directory you just installed, you +should see all the executables/scripts which have been created and which +are now available with the `qp_run` command. + diff --git a/docs/source/users_guide/qp_run.rst b/docs/source/users_guide/qp_run.rst new file mode 100644 index 00000000..252a1bc8 --- /dev/null +++ b/docs/source/users_guide/qp_run.rst @@ -0,0 +1,62 @@ +.. _qp_run: + +====== +qp_run +====== + +.. TODO + +.. program:: qp_run + +Command used to run a calculation. + +If the ``USR1`` signal is sent to :ref:`qp_run`, the application will +call :ref:`qp_stop` to request a clean termination. In a SLURM script, +you can ask SLURM to send the ``USR1`` signal 120 seconds before end of +the time limit with :: + + #SBATCH --signal=B:USR1@120 + +There is a directory named :file:`work` in the |EZFIO|. This directory +will contain work files which can be large, so it is recommended to +work in the scratch directory. To archive the |EZFIO| directory, it is +recommended to remove the :file:`work` directory. + +Usage +----- + +.. code:: bash + + qp_run [-h] [-p ] [-s] [--] PROGRAM EZFIO_DIR + +``PROGRAM`` is the name of the |QP| program to be run, and ``EZFIO_DIR`` +is the name of the |EZFIO| directory containing the data. + + +.. option:: -h, --help + + Displays the list of available |qp| programs. + + +.. option:: -p , --prefix= + + Prefix before running the program. This option is used to run + programs like like gdb or valgrind. + + +.. option:: -s, --slave + + This option needs to be set to run a slave job for ``PROGRAM``, to + accelerate another running instance of the |qp|. + + +Example +------- + +.. code:: bash + + qp_run fci h2o.ezfio & + srun qp_run --slave fci h2o.ezfio + wait + + diff --git a/docs/source/users_guide/qp_set_frozen_core.rst b/docs/source/users_guide/qp_set_frozen_core.rst new file mode 100644 index 00000000..09231c32 --- /dev/null +++ b/docs/source/users_guide/qp_set_frozen_core.rst @@ -0,0 +1,31 @@ +.. _qp_set_frozen_core: + +================== +qp_set_frozen_core +================== + +.. program:: qp_set_frozen_core + +Automatically finds *n*, the number of core electrons. Calls +:ref:`qp_set_mo_class` setting all |MOs| as ``Active``, except the +:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials +are used, all the |MOs| are set as ``Active``. + +For elements on the right of the periodic table, `qp_set_frozen_core` +will work as expected. But for elements on the left, a small core will +be chosen. For example, a Carbon atom will have 2 core electrons, but a +Lithium atom will have zero. + +Usage +----- + +.. code:: bash + + qp_set_frozen_core [-q] EZFIO_DIR + + +.. option:: -q + + Prints in the standard output the number of core electrons. + + diff --git a/docs/source/users_guide/qp_set_mo_class.rst b/docs/source/users_guide/qp_set_mo_class.rst new file mode 100644 index 00000000..a0490f19 --- /dev/null +++ b/docs/source/users_guide/qp_set_mo_class.rst @@ -0,0 +1,69 @@ +.. _qp_set_mo_class: + +qp_set_mo_class +=============== + +.. program:: qp_set_mo_class + + +This command sets the orbital classes in an |EZFIO| directory. + +Core + MOs which are always doubly occupied + +Deleted + MOs which are never occupied + +Active + MOs in which any number of holes/particles can be made + +Inactive + MOs in which only holes can be made + +Virtual + MOs in which only particles can be made + +To avoid errors, all the MOs should be given a class. +The range of MOs are given like the ranges in |SLURM| commands. For example, +``"[36-53,72-107,126-131]"``. + +.. tip:: + To quickly setup a frozen core calculation, the script :ref:`qp_set_frozen_core` + can be used. + + + +Usage +----- + +.. code:: bash + + qp_set_mo_class [-a ] [-c ] [-d ] [-h] [-i ] + [-q] [-v ] [--] EZFIO_DIR + +.. option:: -a, --act= + + Range of active orbitals + +.. option:: -c, --core= + + Range of core orbitals + +.. option:: -d, --del= + + Range of deleted orbitals + +.. option:: -i, --inact= + + Range of inactive orbitals + +.. option:: -q, --query + + Print the |MO| classes + +.. option:: -v, --virt= + + Range of virtual orbitals + + + diff --git a/docs/source/users_guide/qp_stop.rst b/docs/source/users_guide/qp_stop.rst new file mode 100644 index 00000000..0d783d51 --- /dev/null +++ b/docs/source/users_guide/qp_stop.rst @@ -0,0 +1,30 @@ +.. _qp_stop: + +======= +qp_stop +======= + +.. program:: qp_stop + +Requests for a clean termination of the program. + +This will have the effect to exit the Davidson diagonalization, the +|SCF| procedure or the determinant selection to save the current wave +function and exit the program. + +Usage +----- + +.. code:: bash + + qp_stop [-chq] EZFIO_DIR + +.. option:: -c, --cancel + + Cancel the qp_stop order. + +.. option:: -q, --query + + Ask if :file:`EZFIO_DIR` was requested to stop. + + diff --git a/docs/source/users_guide/qp_update.rst b/docs/source/users_guide/qp_update.rst new file mode 100644 index 00000000..1be65fe3 --- /dev/null +++ b/docs/source/users_guide/qp_update.rst @@ -0,0 +1,17 @@ +.. _qp_update: + +========= +qp_update +========= + +.. program:: qp_update + +This command makes an update of the |QP| to the latest stable version. + +Usage +----- + +.. code:: bash + + qp_update [-h] + diff --git a/docs/source/users_guide/qpsh.rst b/docs/source/users_guide/qpsh.rst new file mode 100644 index 00000000..4cf1a612 --- /dev/null +++ b/docs/source/users_guide/qpsh.rst @@ -0,0 +1,153 @@ +.. _qpsh: + +==== +qpsh +==== + +.. program:: qpsh + + +:command:`qpsh` is the |qp| shell. It is a Bash shell with all the +required evironment variables loaded, a modified prompt, and the +:ref:`qp` command. + + +.. _qp: + +.. program:: qp + +qp +== + +This command is a hub to the most used command within |qp|. The power +of the :ref:`qpsh` shell is the auto-completion that comes when the +:kbd:`` key is pressed with the :ref:`qp` command. + + +EZFIO access +------------ + +.. option:: set_file + + .. code:: bash + + qp set_file EZFIO_DIR + + Sets the current |EZFIO| directory. All the following instruction will be + relative to this directory. + + This command is equivalent to :command:`ezfio set_file EZFIO_DIR`. + + +.. option:: unset_file + + .. code:: bash + + qp unset_file + + Unsets the current |EZFIO| directory. + + This command is equivalent to :command:`ezfio unset_file`. + + +.. option:: has + + .. code:: bash + + qp has + + If the `/` is set in the |EZFIO| directory, returns 1. + Otherwise returns 0. + + This command is equivalent to :command:`ezfio has `. + + +.. option:: get + + .. code:: bash + + qp get + + Returns the value of `/`. + + This command is equivalent to :command:`ezfio get `. + + +.. option:: set + + .. code:: bash + + qp set [] + + Sets the value of `/`. If the value is not given in + the command line it is read from the standard input. + + This command is equivalent to + :command:`ezfio set []`. + + +Running programs +---------------- + +.. option:: run + + .. code:: bash + + qp (run|srun|mpirun) [options] + + Runs :ref:`qp_run`, :ref:`qp_srun`, or :ref:`qp_mpirun` using the current + |EZFIO| directory. + +.. option:: stop + + :command:`qp stop` : runs :ref:`qp_stop` + +Getting help +------------ + +.. option:: man + + .. code:: bash + + qp man (|) + + Displays a man page for a |qp| program or a |qp| command. + + +Running quantum package commands +-------------------------------- + +The ``qp_`` commands can be run without specifying the |EZFIO| directory: + +.. option:: convert_output_to_ezfio + + :command:`qp convert_output_to_ezfio` : runs :ref:`qp_convert_output_to_ezfio` + +.. option:: create_ezfio + + :command:`qp create_ezfio` : runs :ref:`qp_create_ezfio` + +.. option:: plugins + + :command:`qp plugins` : runs :ref:`qp_plugins` + +.. option:: reset + + :command:`qp reset` : runs :ref:`qp_reset` + +.. option:: set_frozen_core + + :command:`qp set_frozen_core` : runs :ref:`qp_set_frozen_core` + +.. option:: set_mo_class + + :command:`qp set_mo_class` : runs :ref:`qp_set_mo_class` + +.. option:: update + + :command:`qp update` : runs :ref:`qp_update` + + + + + diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst new file mode 100644 index 00000000..2c04cbcb --- /dev/null +++ b/docs/source/users_guide/quickstart.rst @@ -0,0 +1,156 @@ +================= +Quick-start guide +================= + +This tutorial should teach you everything you need to get started with +the the basics of the |qp|. As an example, we will run a frozen core +|CIPSI| calculation on the HCN molecule in the 631-G basis set. + + +Demo video +========== + +.. Include demo video here + + +Hands on +======== + +.. important:: + + Before using the |qp|, it is required to source the file + :file:`quantum_package.rc` if it has not been done already in the + current shell. + +Create the EZFIO database +------------------------- + +The data relative to calculations are stored in an |EZFIO| database. +|EZFIO| is a hierarchical data format which uses the hierarchy of the +file system to organize the data, as files stored in a directory. The +data in the |EZFIO| directory are stored as plain text files, so it can +be opened with any text editor. +To access the data of the |EZFIO| database, the APIs (Fortran, |Python|, +|OCaml| or Bash) provided by |EZFIO| should be used, or tools using +these APIs such as :ref:`qp_edit` provided with the |qp|. + +First, create an `xyz` file containing the coordinates of the molecule. +The file :file:`hcn.xyz` contains:: + + 3 + HCN molecule + C 0.0 0.0 0.0 + H 0.0 0.0 1.064 + N 0.0 0.0 -1.156 + + +This xyz file is now used with the :ref:`qp_create_ezfio` command to +create an |EZFIO| database with the 6-31G basis set: + +.. code:: bash + + qp_create_ezfio -b "6-31G" hcn.xyz -o hcn + +The EZFIO database now contains data relative to the nuclear coordinates +and the atomic basis set: + +.. code:: bash + + $ ls hcn + ao_basis/ electrons/ ezfio/ nuclei/ pseudo/ + + +Run a Hartree-Fock calculation +------------------------------ + +The program :ref:`qp_run` is the driver program of the |qp|. To run a +|SCF| calculation, just run + +.. code:: bash + + qp_run scf hcn + +The expected energy is ``-92.827856698`` au. + +.. seealso:: + + The documentation of the :ref:`hartree_fock` module and that of the :c:func:`scf` program. + +This creates the |MOs| in the |EZFIO| database that will be used to +perform any other post-SCF method. The |qp| does not handle symmetry and +the |MOs| are stored by increasing order of Fock energies. + +Choose the target |MO| space +---------------------------- + +Now, modify to |EZFIO| database to make |CIPSI| calculation in the +full set of valence |MOs|, keeping the core |MOs| frozen. The simple +command :ref:`qp_set_frozen_core` does this automatically: + +.. code:: bash + + qp_set_frozen_core hcn + + +The general command to specify core and active orbitals is :ref:`qp_set_mo_class`. +In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the two first orbitals are frozen: + +.. code:: + + qp_set_mo_class -core "[1-2]" -act "[3-20]" hcn + + + +Run the |CIPSI| calculation +---------------------------- + +We will now use the |CIPSI| algorithm to estimate the |FCI| energy. + +.. code:: + + qp_run fci hcn | tee hcn.fci.out + + +The program will start with a single determinant and will iteratively: + +* Select the most important determinants from the external space and add them to the + internal space +* Add all the necessary determinants to allow the eigenvector of |H| to be + also an eigenstate of |S^2| +* Diagonalize |H| in the enlarged internal space +* Compute (stochastically) the second-order perturbative contribution to the energy +* Extrapolate the variational energy by fitting + :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` + +By default, the program will stop when more than one million determinants have +entered in the internal space, or when the |PT2| energy is below :math:`10^{-4}`. + +To have a pictural illustration of the convergence of the |CIPSI| algorithm, just run + +.. code:: + + qp_e_conv_fci hcn.fci.out + +This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt". + + +The estimated |FCI| energy of HCN is ``-93.0501`` au. + +.. seealso:: + + The documentation of the :ref:`fci` module and that of the :c:func:`fci` program. + + +--------------------------- + +TODO + + +.. important:: TODO + + .. include:: /work.rst + + * Parameters for Hartree-Fock + * Parameters for Davidson + * Running in parallel + diff --git a/docs/source/work.rst b/docs/source/work.rst new file mode 100644 index 00000000..3d7291f7 --- /dev/null +++ b/docs/source/work.rst @@ -0,0 +1,3 @@ + +.. image:: http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg + diff --git a/etc/.gitignore b/etc/.gitignore new file mode 100644 index 00000000..6fbf4389 --- /dev/null +++ b/etc/.gitignore @@ -0,0 +1 @@ +00.qp_root diff --git a/etc/README.rst b/etc/README.rst new file mode 100644 index 00000000..68d34c99 --- /dev/null +++ b/etc/README.rst @@ -0,0 +1 @@ +This directory contains all the files to be sourced when the |QP| environment is loaded. diff --git a/etc/autocomplete.rc b/etc/autocomplete.rc new file mode 100644 index 00000000..7f5b938e --- /dev/null +++ b/etc/autocomplete.rc @@ -0,0 +1,8 @@ +# Required for completion with zsh + +if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then + autoload bashcompinit + bashcompinit +fi + + diff --git a/etc/configure.rc b/etc/configure.rc new file mode 100644 index 00000000..8ef00520 --- /dev/null +++ b/etc/configure.rc @@ -0,0 +1,35 @@ +# Completion for the configrue command with possible configurations + +source ${QP_ROOT}/etc/autocomplete.rc + +_configure_Complete() +{ + local cur + + COMPREPLY=() + cur="${COMP_WORDS[COMP_CWORD]}" + prev="${COMP_WORDS[COMP_CWORD-1]}" + + case "${prev}" in + -h|--help) + COMPREPLY=( $(compgen -W "" -- $cur ) ) + return 0 + ;; + -i) + COMPREPLY=( $(compgen -W "bats docopt ezfio f77zmq irpf90 ninja\ + ocaml resultsFile zeromq" -- $cur ) ) + return 0 + ;; + -c) + COMPREPLY=( $(compgen -W "$(find . -maxdepth 2 -name *.cfg)" -- $cur ) ) + return 0 + ;; + *) + COMPREPLY=( $(compgen -W "-h --help -c -i" -- $cur ) ) + return 0 + ;; + esac +} + +complete -F _configure_Complete configure + diff --git a/etc/ezfio.rc b/etc/ezfio.rc new file mode 100644 index 00000000..749e3e4a --- /dev/null +++ b/etc/ezfio.rc @@ -0,0 +1,14 @@ +# Configuration of EZFIO package + +export QP_EZFIO=${QP_ROOT}/external/ezfio + + +function source_if_exists() { + if [[ -f $1 ]]; then + cd $(dirname $1) ; source $(basename $1) ; cd - + fi &> /dev/null +} + +source ${QP_ROOT}/etc/autocomplete.rc +source_if_exists "${QP_EZFIO}/Bash/ezfio.sh" + diff --git a/etc/irpf90.rc b/etc/irpf90.rc new file mode 100644 index 00000000..474af1a2 --- /dev/null +++ b/etc/irpf90.rc @@ -0,0 +1,19 @@ +# Configuration of IRPF90 package + +# Set the path of IRPF90 here: +export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.5 +export PATH=${PATH}:${IRPF90_PATH}/bin + +export IRPF90=${IRPF90_PATH}/bin/irpf90 + +function source_if_exists() { + if [[ -f $1 ]]; then + cd $(dirname $1) ; source $(basename $1) ; cd - + fi &> /dev/null +} + + +source ${QP_ROOT}/etc/autocomplete.rc +source_if_exists "${IRPF90_PATH}/irpman-completions.bash" + + diff --git a/etc/libraries.rc b/etc/libraries.rc new file mode 100644 index 00000000..223322df --- /dev/null +++ b/etc/libraries.rc @@ -0,0 +1,8 @@ +# Configuration of additional libraries required for modules + +QP_LIB="" + +# Include here the optional external libraries to link with your binaries, +# for example : +# export QP_LIB="$QP_LIB -lint" + diff --git a/etc/local.rc b/etc/local.rc new file mode 100644 index 00000000..772914df --- /dev/null +++ b/etc/local.rc @@ -0,0 +1,21 @@ +# Configuration specific to the local machine + +# Maximum allowed memory per node +# export QP_MAXMEM=64 + +# Target number of threads for Davidson's algorithm (Hyperthreading is useful) +# export QP_NTHREADS_DAVIDSON=32 + +# Target number of threads for the computation of the PT2 (Hyperthreading is useful) +# export QP_NTHREADS_PT2=32 + +# Number of threads for MKL +# exort MKL_NUM_THREADS=16 + +# Number of threads for OpenMP +# exort OMP_NUM_THREADS=16 + +# Name of the network interface to be chosen +# export QP_NIC=ib0 + + diff --git a/etc/ninja.rc b/etc/ninja.rc new file mode 100644 index 00000000..0ac28966 --- /dev/null +++ b/etc/ninja.rc @@ -0,0 +1,13 @@ +# Configuration for the Ninja package + +export NINJA=${QP_ROOT}/bin/ninja + +function ninja () { + if [[ -f ${QP_ROOT}/build.ninja ]] ; then + ${QP_ROOT}/bin/ninja "$@" + else + >&2 echo "Error: build.ninja does not exists. +You need to run ./configure first." + fi + +} diff --git a/etc/ocaml.rc b/etc/ocaml.rc new file mode 100644 index 00000000..1a1e5612 --- /dev/null +++ b/etc/ocaml.rc @@ -0,0 +1,12 @@ +# Configuration for the OCaml compiler + +if [[ -z $OPAMROOT ]] +then + + # Comment these lines if you have a system-wide OCaml installation + export OPAMROOT=${QP_ROOT}/external/opam + +fi +source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true + + diff --git a/etc/paths.rc b/etc/paths.rc new file mode 100644 index 00000000..758097d9 --- /dev/null +++ b/etc/paths.rc @@ -0,0 +1,41 @@ +# Configuration of all the paths to executables and libraries + +QP_PYTHON= + +# Load dependencies +for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +do + source $i +done + + +export QP_PYTHON=${QP_PYTHON}:${QP_EZFIO}/Python +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/ezfio_interface +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/utility +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/module +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/compilation +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/external/Python +export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/external/Python/resultsFile + + +function qp_prepend_export () { + eval "value_1="\${$1}"" + if [[ -z $value_1 ]] ; then + echo "${2}:" + else + echo "${2}:${value_1}" + fi +} + +export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}") + +export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml) + +export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) + +export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) + +export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) + + diff --git a/etc/qp.rc b/etc/qp.rc new file mode 100644 index 00000000..7ec71d31 --- /dev/null +++ b/etc/qp.rc @@ -0,0 +1,273 @@ +# Configuration of the qp shell command + +if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then + autoload bashcompinit + bashcompinit +fi + +source ${QP_ROOT}/etc/ezfio.rc + +function _qp_usage() +{ + cat << EOF +qp - Shell function of the qpsh shell + +Usage: + + EZFIO access: + + qp set_file EZFIO_DIR Sets the current EZFIO directory. + + qp unset_file Unsets the current EZFIO directory. + + qp has If the / is set in the + EZFIO directory, returns 1. Otherwise returns 0. + + qp get Returns the value of /. + + qp set [] + Sets the value of /. If the + value is not given in the command line it is read + from the standard input. + + Running programs: + + qp (run|srun|mpirun) + qp stop + + Getting help: + + qp man (|) + + Running quantum package commands: + + qp convert_output_to_ezfio + qp create_ezfio + qp plugins The corresponding commands start with "qp_". + qp reset To get help for a command , run + qp set_frozen_core --help + qp set_mo_class + qp update + +EOF +} + + +function qp() +{ + case $1 in + -h|--help) + _qp_usage ;; + + "set_file") + if [[ -d ${2} ]] ; then + ezfio "$@" + else + >&2 echo "qp: ${2} not found" + fi;; + + "has"|"set"|"get"|"unset_file") + ezfio "$@" + ;; + + "create_ezfio") + shift + NAME=$(qp_create_ezfio "$@") + if [[ -d $NAME ]] ; then + [[ -d $EZFIO_FILE ]] && ezfio unset_file + ezfio set_file $NAME + else + qp_create_ezfio -h | more + fi + unset _ARGS + ;; + + "man") + shift + man $QP_ROOT/man/${1}.? + ;; + + "prompt") + shift + python2 $QP_ROOT/scripts/hello.py + function _check_ezfio() { + if [[ -d ${EZFIO_FILE} ]] ; then + printf "\e[0;32m|${EZFIO_FILE}>\e[m" + else + printf "\e[0;31m|${EZFIO_FILE}>\e[m" + fi + } + PS1="\$(_check_ezfio)\n$PS1" + ;; + + "plugins"|"update"|"convert_output_to_ezfio") + COMMAND='qp_$@' + eval "$COMMAND" + unset COMMAND + ;; + + *) + which "qp_$1" &> /dev/null + if [[ $? -eq 0 ]] ; then + COMMAND='qp_$@' + eval "$COMMAND" "${EZFIO_FILE}" + unset COMMAND + else + _qp_usage + fi + ;; + esac + +} + + +function _get_basis_sets () { + ( qp_create_ezfio -b show \ + | tr ' ' ':' \ + | while IFS= read -r LINE ; do + printf '%s\n' ${LINE} + done + (cd ${QP_ROOT}/data/basis/ ; \ls) + ) | sort | uniq +} + + + +_qp_Complete() +{ + local cur + + COMPREPLY=() + cur="${COMP_WORDS[COMP_CWORD]}" + first="${COMP_WORDS[1]}" + prev="${COMP_WORDS[COMP_CWORD-1]}" + prev2="${COMP_WORDS[COMP_CWORD-2]}" + + case "${first}" in + update) + COMPREPLY=( $(compgen -W "-h" -- $cur ) ) + return 0 + ;; + man) + COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/man ; \ls | sed 's/\.1//')" -- $cur ) ) + return 0 + ;; + convert_output_to_ezfio) + COMPREPLY=( $(compgen -W "-o $(\ls)" -- ${cur} ) ) + return 0 + ;; + create_ezfio) + case "${prev}" in + create_ezfio) + COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x" -- $cur ) ) + return 0 + ;; + -m|-d|-c) + COMPREPLY=( $(compgen -W "" -- $cur ) ) + return 0;; + -b) + COMPREPLY=( $(compgen -W "$( cut -d ' ' -f 1 ${QP_ROOT}/data/basis/00_README.rst | grep -v \'#\' )" -- $cur ) ) + return 0 + ;; + -p) + COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/data/pseudo ; \ls)" -- $cur ) ) + return 0 + ;; + *) + COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x $(\ls)" -- $cur ) ) + return 0 + ;; + esac;; + set_file) + COMPREPLY=( $(compgen -W "$(for i in * ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; done)" -- ${cur} ) ) + return 0 + ;; + plugins) + case "${prev}" in + plugins) + COMPREPLY=( $(compgen -W "list download install uninstall create" -- $cur ) ) + return 0 + ;; + list) + COMPREPLY=( $(compgen -W "-i -u -q" -- $cur ) ) + return 0;; + download) + COMPREPLY=( $(compgen -W "https://github.com/ https://gitlab.com/ git@github.com: git@gitlab.com: http:// https://" -- $cur ) ) + return 0;; + install) + COMPREPLY=( $(compgen -W "$(qp_plugins list -u)" -- $cur ) ) + return 0;; + uninstall) + COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) ) + return 0;; + create) + COMPREPLY=( $(compgen -W "-n " -- $cur ) ) + return 0;; + *) + COMPREPLY=( $(compgen -W "$( \ls ; cd ${QP_ROOT}/src ; \ls )" -- $cur ) ) + return 0 + ;; + esac;; + *) + COMPREPLY=( $(compgen -W 'plugins set_file\ + man \ + create_ezfio \ + convert_output_to_ezfio \ + -h update' -- $cur ) ) + + esac + + if [[ -n ${EZFIO_FILE} && -d ${EZFIO_FILE} ]] + then + + case "${prev2}" in + set|has|get) + if [[ ${prev} == "qp" ]] ; then + COMPREPLY=( $(compgen -W "plugins set reset set_frozen_core set_mo_class" -- $cur ) ) + elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then + COMPREPLY=( $(compgen -W "" -- $cur ) ) + else + COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE}/${prev} ; \ls | sed 's/\.gz//' )" -- $cur ) ) + fi + return 0 + ;; + esac + + case "${first}" in + run|srun|mpirun) + COMPREPLY=( $(compgen -W "-h $(cat ${QP_ROOT}/data/executables | cut -d ' ' -f 1)" -- $cur ) ) + return 0 + ;; + reset) + COMPREPLY=( $(compgen -W "-h -m -a -d" -- $cur ) ) + return 0 + ;; + unset_file|set_frozen_core) + COMPREPLY=() + return 0 + ;; + set_mo_class) + COMPREPLY=( $(compgen -W "-h -c -i -a -v -d -q" -- $cur ) ) + return 0 + ;; + set|has|get) + COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) ) + return 0 + ;; + edit) + COMPREPLY=( $(compgen -W "-h -c -n -s" -- $cur ) ) + return 0 + ;; + *) + COMPREPLY+=( $(compgen -W 'has get set unset_file edit \ + run srun mpirun set_frozen_core \ + reset set_mo_class ' \ + -- $cur ) ) + return 0 + ;; + esac + + fi +} + +complete -F _qp_Complete qp diff --git a/include/.gitignore b/include/.gitignore new file mode 100644 index 00000000..d52be2d2 --- /dev/null +++ b/include/.gitignore @@ -0,0 +1,7 @@ +zmq.h +gmp.h +zconf.h +zconf.h +zlib.h +zmq_utils.h +f77_zmq_free.h diff --git a/man/.gitignore b/man/.gitignore new file mode 100644 index 00000000..e69de29b diff --git a/man/cis.1 b/man/cis.1 new file mode 100644 index 00000000..06e61a0e --- /dev/null +++ b/man/cis.1 @@ -0,0 +1,99 @@ +.\" Man page generated from reStructuredText. +. +.TH "CIS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +cis \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBh_apply.irp.f_shell_8\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Generate all single excitations of key_in using the bit masks of holes and +particles. +Assume N_int is already provided. +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBn_int\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBelec_alpha_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBh_apply_cis()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBbitstring_to_list_ab()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBfill_h_apply_buffer_no_selection()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/cisd.1 b/man/cisd.1 new file mode 100644 index 00000000..2dedfb04 --- /dev/null +++ b/man/cisd.1 @@ -0,0 +1,99 @@ +.\" Man page generated from reStructuredText. +. +.TH "CISD" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +cisd \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBh_apply.irp.f_shell_8\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Generate all single excitations of key_in using the bit masks of holes and +particles. +Assume N_int is already provided. +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBn_int\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBelec_alpha_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBh_apply_cisd()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBbitstring_to_list_ab()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBfill_h_apply_buffer_no_selection()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/configure.1 b/man/configure.1 new file mode 100644 index 00000000..391afcc4 --- /dev/null +++ b/man/configure.1 @@ -0,0 +1,78 @@ +.\" Man page generated from reStructuredText. +. +.TH "CONFIGURE" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +configure \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +Program that can either configure the compilations options and download/install external dependencies (see the installation description). +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +\&./configure [\-h | \-c | \-i ] +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-c , \-\-config +Define a configuration file, in :file\(ga${QP_ROOT}/config/\(ga +.UNINDENT +.INDENT 0.0 +.TP +.B \-h, \-\-help +Print the help message +.UNINDENT +.INDENT 0.0 +.TP +.B \-i , \-\-install +Try to install . Use at your own risk. +.UNINDENT +.SH EXAMPLE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +\&./configure +\&./configure \-c config/gfortran.cfg +.ft P +.fi +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/diagonalize_h.1 b/man/diagonalize_h.1 new file mode 100644 index 00000000..0712e79d --- /dev/null +++ b/man/diagonalize_h.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "DIAGONALIZE_H" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +diagonalize_h \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/excited_states.1 b/man/excited_states.1 new file mode 100644 index 00000000..0c2a4665 --- /dev/null +++ b/man/excited_states.1 @@ -0,0 +1,70 @@ +.\" Man page generated from reStructuredText. +. +.TH "EXCITED_STATES" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +excited_states \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +It is possible to run excited states calculations with the quantum package. To +do this, set \fBdeterminants n_states\fP to the number of requested states. +The selection criterion will be the maximum of the selection criteria for each +state. If the Davidson diagonalization has difficulties to converge, increase +the \fBdavidson n_states_diag\fP value. +.sp +When computing multiple states, it is good to have the \fBdeterminants +s2_eig\fP flag \fBtrue\fP\&. This will force the Davidson algorithm to choose only +vectors with a value of \ewidehat{S^2} equal to \fBdeterminants expected_s2\fP\&. +Otherwise, different spin states will come out in the diagonalization. +.sp +The \fIQuantum Package\fP doesn’t take account of the symmetry. Due to numerical noise, excited +states of different symmetries may enter in the calculation. Note that it is +possible to make state\-average calculation of states with different symmetries +and/or different spin multiplicities. +.sp +To include excited state of all possible symmetries, a simple trick is to +run a preliminary multi\-state CIS calculation using the CIS program, +and then running the selected FCI restarting from the CIS states, setting +\fBdeterminants read_wf\fP to \fBtrue\fP\&. +.sp +Usually, it is good practice to use state\-averaged natural MOs so that all +states have MOs of comparable quality. This allows for a faster convergence +of excitation energies. +.sp +\fBSEE ALSO:\fP +.INDENT 0.0 +.INDENT 3.5 +The documentation of the \fBscf()\fP, \fBcis()\fP and \fBfci()\fP programs. +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/fci.1 b/man/fci.1 new file mode 100644 index 00000000..8553d11f --- /dev/null +++ b/man/fci.1 @@ -0,0 +1,95 @@ +.\" Man page generated from reStructuredText. +. +.TH "FCI" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +fci \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBfci/save_energy.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine save_energy(E,pt2) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Saves the energy in \fI\%EZFIO\fP\&. +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBn_states\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBrun_cipsi()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBrun_stochastic_cipsi()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBezfio_set_fci_energy()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBezfio_set_fci_energy_pt2()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/fcidump.1 b/man/fcidump.1 new file mode 100644 index 00000000..73462153 --- /dev/null +++ b/man/fcidump.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "FCIDUMP" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +fcidump \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/four_idx_transform.1 b/man/four_idx_transform.1 new file mode 100644 index 00000000..2b001588 --- /dev/null +++ b/man/four_idx_transform.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "FOUR_IDX_TRANSFORM" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +four_idx_transform \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/interfaces.1 b/man/interfaces.1 new file mode 100644 index 00000000..eb15abbf --- /dev/null +++ b/man/interfaces.1 @@ -0,0 +1,62 @@ +.\" Man page generated from reStructuredText. +. +.TH "INTERFACES" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +interfaces \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +A few interfaces to external codes are available. +.SH * -> QUANTUM PACKAGE +.INDENT 0.0 +.TP +.B \fI\%GAMESS\fP / Gaussian +Using the \fI\%resultsFile\fP Python library, the geometry and MOs can be read. +This is useful to make calculations with CAS \- SCF orbitals +.UNINDENT +.SH QUANTUM PACKAGE -> * +.INDENT 0.0 +.TP +.B \fI\%Molden\fP +3D plots of Molecular Orbitals +.TP +.B FCIDUMP +Interface with the FCI \- QMC program \fI\%NECI\fP, or the semi\-stochastic +Heat\-Bath CI program \fI\%Dice\fP\&. +.UNINDENT +.sp +\fI\%QMCPack\fP / \fI\%CHAMP\fP / +\fI\%QMC=Chem\fP +Trial wave functions can be used for QMC, with or without pseudo\-potentials. +These interfaces are provided as \fI\%external plugins\fP\&. +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/ks_scf.1 b/man/ks_scf.1 new file mode 100644 index 00000000..172a09ab --- /dev/null +++ b/man/ks_scf.1 @@ -0,0 +1,116 @@ +.\" Man page generated from reStructuredText. +. +.TH "KS_SCF" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +ks_scf \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBks_scf.irp.f\fP +.sp +Produce \fIKohn_Sham\fP MO orbital +output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +output: kohn_sham.energy +optional: mo_basis.mo_coef +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBio_mo_one_e_integrals\fP +.IP \(bu 2 +\fBmu_erf_dft\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBdensity_for_dft\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBio_ao_one_e_integrals\fP +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBcheck_coherence_functional()\fP +.IP \(bu 2 +\fBcreate_guess()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBorthonormalize_mos()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBrun()\fP +.UNINDENT +.UNINDENT +.sp +Touches: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBdensity_for_dft\fP +.IP \(bu 2 +\fBio_ao_one_e_integrals\fP +.IP \(bu 2 +\fBio_mo_one_e_integrals\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBlevel_shift\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBmo_label\fP +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/molden.1 b/man/molden.1 new file mode 100644 index 00000000..bd935bbd --- /dev/null +++ b/man/molden.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "MOLDEN" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +molden \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1 new file mode 100644 index 00000000..7b07fbb7 --- /dev/null +++ b/man/natural_orbitals.1 @@ -0,0 +1,107 @@ +.\" Man page generated from reStructuredText. +. +.TH "NATURAL_ORBITALS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +natural_orbitals \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.SH SUMMARY +.sp +To produce state\-average natural orbitals, run +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_run save_natorb file.ezfio +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +The MOs will be replaced, so the two\-electron integrals and the wave function +are invalidated as well. +.SH EXTRACTING NATURAL ORBITALS +.sp +Once obtained the near FCI wave function, one can obtain many quantities related to it. +One of these quantities are the natural orbitals which have the properties of diagonalizing the one\-body density matrix: +.INDENT 0.0 +.INDENT 3.5 +.sp +.ce +\erho_{ij} = \edelta_{ij} +.ce 0 +.UNINDENT +.UNINDENT +.sp +where the element of the one\-body density matrix \erho_{ij} is define as: +.INDENT 0.0 +.INDENT 3.5 +.sp +.ce +\erho_{ij} = \elangle \ePsi | \eleft( a^{\edagger}_{j,\ealpha} a_{i,\ealpha} + a^{\edagger}_{j,\ebeta} a_{i,\ebeta} \eright) |\ \ePsi\ \erangle +.ce 0 +.UNINDENT +.UNINDENT +.sp +These orbitals are in general known to be better than the usual HF MOs as they are obtained from a correlated wave function. To use these orbitals for future calculations, one has to replace the current MOs by the natural orbitals. To do so, just run: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_run save_natorb file.ezfio +.ft P +.fi +.UNINDENT +.UNINDENT +.SH HANDS ON +.sp +\fBIMPORTANT:\fP +.INDENT 0.0 +.INDENT 3.5 +As the MOs are changed, for the sake of coherence of future calculations, the save_natorb program +\fIautomatically removes the current wave function\fP stored in the \fI\%EZFIO\fP database and replace +it by a single Slater determinant corresponding to a HF occupation of the new spin orbitals. +Also, all the keywords to read the one\- and two\-electron integrals on the MO basis are set to “None” +in order to be sure not to read integrals not corresponding to the current set of MOs\&. +.UNINDENT +.UNINDENT +.sp +\fBSEE ALSO:\fP +.INDENT 0.0 +.INDENT 3.5 +The documentation of the \fBsave_natorb()\fP program. +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/plugins.1 b/man/plugins.1 new file mode 100644 index 00000000..232c3785 --- /dev/null +++ b/man/plugins.1 @@ -0,0 +1,108 @@ +.\" Man page generated from reStructuredText. +. +.TH "PLUGINS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +plugins \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +\fIQuantum Package\fP has very few executables out of the box. Most of the time, external +plugins need to be downloaded and installed in the \fB$QP_ROOT/plugins\fP +directory. +.sp +Plugins are usually hosted in external repositories. To download a plugin, +the remote repository needs to be downloaded, and the plugins of the +repository can be selected for installation. +.sp +To download an external repository of plugins, run the following command: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins download http://somewhere/over/the/rainbow/ext_repo +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +This downloads a copy of the repository of external plugins \fBext_repo\fP +in \fB$QP_ROOT/plugins\fP\&. +.sp +The list of available uninstalled plugins can be seen using: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins list \-u +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Now, the specific plugin \fBext_module\fP contained in the repository +\fBext_repo\fP can be installed using: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins install ext_module +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +The module is now accessible via a symbolic link in \fB$QP_ROOT/src\fP, +and can be compiled as any module, running \fI\%Ninja\fP\&. +.sp +To remove the module, run +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins uninstall ext_module +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +\fBSEE ALSO:\fP +.INDENT 0.0 +.INDENT 3.5 +For a more detailed explanation and an example, see qp_plugins\&. +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/print_e_conv.1 b/man/print_e_conv.1 new file mode 100644 index 00000000..3215451e --- /dev/null +++ b/man/print_e_conv.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "PRINT_E_CONV" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +print_e_conv \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/print_wf.1 b/man/print_wf.1 new file mode 100644 index 00000000..146c7de7 --- /dev/null +++ b/man/print_wf.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "PRINT_WF" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +print_wf \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/printing.1 b/man/printing.1 new file mode 100644 index 00000000..d19b737d --- /dev/null +++ b/man/printing.1 @@ -0,0 +1,83 @@ +.\" Man page generated from reStructuredText. +. +.TH "PRINTING" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +printing \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +Once obtained the near FCI energy, one can also take a closer look at the wave function stored in the \fI\%EZFIO\fP database. +If the wave function contains less than 10^4 determinants, you can directly read it with the +qp_edit command. Just run +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_edit file.ezfio +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +\fBIMPORTANT:\fP +.INDENT 0.0 +.INDENT 3.5 +The qp_edit mode virtually makes human\-friendly the architecture of the \fI\%EZFIO\fP database +through \fIvim\fP\-like editor. +.UNINDENT +.UNINDENT +.sp +Then, look for the word “hand” when you are in the qp_edit mode. If the research is negative, +then it means that the wave function stored in the \fI\%EZFIO\fP database is too large to be edited +interactively in qp_edit mode. An alternative is to use the \fBprint_wf\fP command: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +This program will, by default, print out the first 10^4 determinants whatever the size of the wave function stored in the \fI\%EZFIO\fP folder. If you want to change the number of printed Slater determinants, just change the \fBdeterminants n_det_print_wf\fP keyword using the qp_edit tool. +.sp +\fBSEE ALSO:\fP +.INDENT 0.0 +.INDENT 3.5 +The documentation of the print_wf program. +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/pt2.1 b/man/pt2.1 new file mode 100644 index 00000000..eb52a11d --- /dev/null +++ b/man/pt2.1 @@ -0,0 +1,95 @@ +.\" Man page generated from reStructuredText. +. +.TH "PT2" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +pt2 \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBfci/save_energy.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine save_energy(E,pt2) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Saves the energy in \fI\%EZFIO\fP\&. +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBn_states\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBrun_cipsi()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBrun_stochastic_cipsi()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBezfio_set_fci_energy()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBezfio_set_fci_energy_pt2()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_convert_output_to_ezfio.1 b/man/qp_convert_output_to_ezfio.1 new file mode 100644 index 00000000..594f0b50 --- /dev/null +++ b/man/qp_convert_output_to_ezfio.1 @@ -0,0 +1,92 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_convert_output_to_ezfio \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +This Python script uses the \fI\%resultsFile\fP Python library to gather the +geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and puts +this data in an \fI\%EZFIO\fP database. Some constraints are necessary in the output +file : the run needs to be a single point HF, DFT or CAS SCF\&. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-o, \-\-output=EZFIO_DIR +Renames the \fI\%EZFIO\fP directory. If this option is not present, the default +name fill be \fBFILE.ezfio\fP +.UNINDENT +.sp +\fBNOTE:\fP +.INDENT 0.0 +.INDENT 3.5 +All the parameters of the wave functgion need to be presente in the output +file : complete description of the AO basis set, full set of molecular +orbitals, etc. +.sp +The following keywords are necessary for GAU$$IAN +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +GFPRINT pop=Full +.ft P +.fi +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH EXAMPLE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_convert_output_to_ezfio h2o.out \-o h2o +.ft P +.fi +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_edit.1 b/man/qp_edit.1 new file mode 100644 index 00000000..8816b8e9 --- /dev/null +++ b/man/qp_edit.1 @@ -0,0 +1,107 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_EDIT" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_edit \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary +file containing the data. The data is presented as a \fIReStructured Text\fP (rst) +document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The +content of the file can be modified to change the input parameters. When the +text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory. +.sp +\fBNOTE:\fP +.INDENT 0.0 +.INDENT 3.5 +The text editor which will be opened is defined by the \fBEDITOR\fP +environment variable. If this variable is not set, the \fBvi\fP +text editor will be used by default. +.UNINDENT +.UNINDENT +.sp +\fBWARNING:\fP +.INDENT 0.0 +.INDENT 3.5 +When the wave function is too large (more than 10 000 determinants), the +determinants are not displayed. +.UNINDENT +.UNINDENT +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_edit [\-c] [\-h] [\-n ] [\-s ] [\-\-] EZFIO_DIR +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-c, \-\-check +Checks the input data +.UNINDENT +.INDENT 0.0 +.TP +.B \-h, \-\-help +Print the help text and exits +.UNINDENT +.INDENT 0.0 +.TP +.B \-n, \-\-ndet= +Truncates the wavefunction to the target number of determinants +.UNINDENT +.INDENT 0.0 +.TP +.B \-s, \-\-state= +Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions +as qp_set_mo_class\&. See example below. +.UNINDENT +.SH EXAMPLE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_edit \-\-state="[1,3\-5]" test.ezfio +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The +resulting \fI\%EZFIO\fP directory has 4 states. +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_export_as_tgz.1 b/man/qp_export_as_tgz.1 new file mode 100644 index 00000000..0c672ce8 --- /dev/null +++ b/man/qp_export_as_tgz.1 @@ -0,0 +1,70 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_EXPORT_AS_TGZ" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_export_as_tgz \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +In some HPC facilities, the access to the internet is limited for security +reasons. In such an environment, the installation of \fIQuantum Package\fP is sometimes very +painful because the OCaml compiler and the libraries can’t be installed by a +non\-root user. +.sp +This command creates a self\-contained binary distribution in the form of a +\fItar.gz\fP file that can be copied on another machine. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_export_as_tgz [\-h|\-\-help] +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-h, \-\-help +Prints the help message +.UNINDENT +.sp +\fBNOTE:\fP +.INDENT 0.0 +.INDENT 3.5 +There can be conflicts due to the version of glibc. The machine on which \fIQuantum Package\fP is +compiled should be the oldest one. +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_plugins.1 b/man/qp_plugins.1 new file mode 100644 index 00000000..35a09d9b --- /dev/null +++ b/man/qp_plugins.1 @@ -0,0 +1,179 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_PLUGINS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_plugins \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin repositories can +be downloaded, and the plugins in these repositories can be +installed/uninstalled or created. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins list [\-i] [\-u] [\-q] +qp_plugins download +qp_plugins install ... +qp_plugins uninstall +qp_plugins create \-n [\-r ] [...] +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B list +List all the available plugins. +.UNINDENT +.INDENT 0.0 +.TP +.B \-i, \-\-installed +List all the \fIinstalled\fP plugins. +.UNINDENT +.INDENT 0.0 +.TP +.B \-u, \-\-uninstalled +List all the \fIuninstalled\fP plugins. +.UNINDENT +.INDENT 0.0 +.TP +.B \-q, \-\-repositories +List all the downloaded repositories. +.UNINDENT +.INDENT 0.0 +.TP +.B download +Download an external repository. The URL points to a tar.gz file or a +git repository, for example: +.INDENT 7.0 +.IP \(bu 2 +\fI\%http://example.com/site/example.tar.gz\fP +.IP \(bu 2 +\fI\%git@gitlab.com\fP:user/example_repository +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B install +Install the plugin \fBplugin_name\fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B uninstall +Uninstall the plugin \fBplugin_name\fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B \-n, \-\-name= +Create a new plugin named \fBplugin_name\fP (in local repository by default). +.UNINDENT +.INDENT 0.0 +.TP +.B \-r, \-\-repository= +Specify in which repository the new plugin will be created. +.UNINDENT +.SH EXAMPLE +.sp +Let us download, install and compile some specific external plugins from +\fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP . +.sp +First, download the git repo associated to these plugins. To do so, first go +to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +This will create in the directory \fIplugins\fP a local copy of the git repo +located at the URL you indicated. Then, go in \fIqp_plugins_eginer/stable/\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +cd qp_plugins_eginer/stable/ +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +In the directory \fIstable\fP, there are many directories which all correspond to a +specific plugin that have been developed by the person in charge of the git +repo. All these plugins might use some global variables and routines contained +in the core modules of the \fIQuantum Package\fP\&. +.sp +Now let us install the plugin \fIrsdft_cipsi\fP: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_plugins install rsdft_cipsi +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +This will link this directory to the \fIQuantum Package\fP which means that when the code will +be compiled, this plugin will be compiled to and therefore all the +executables/scripts/input keywords contained in this module will be available +as if there were part of the core of the \fIQuantum Package\fP\&. +.sp +Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by going at +the root of the \fIQuantum Package\fP directory: +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +cd $QP_ROOT +ninja +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Finally, if you go back to the plugin directory you just installed, you should see +all the executables/scripts which have been created and which are now available +with the \fIqp_run\fP command. +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_run.1 b/man/qp_run.1 new file mode 100644 index 00000000..5512094f --- /dev/null +++ b/man/qp_run.1 @@ -0,0 +1,84 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_RUN" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_run \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +Command used to run a calculation. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_run [\-h] [\-p ] [\-s] [\-\-] PROGRAM EZFIO_DIR +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +\fBPROGRAM\fP is the name of the \fIQuantum Package\fP program to be run, and \fBEZFIO_DIR\fP is +the name of the \fI\%EZFIO\fP directory containing the data. +.INDENT 0.0 +.TP +.B \-h, \-\-help +Displays the list of available \fIQuantum Package\fP programs. +.UNINDENT +.INDENT 0.0 +.TP +.B \-p , \-\-prefix= +Prefix before running the program. This option is used to run programs like +like gdb or valgrind. +.UNINDENT +.INDENT 0.0 +.TP +.B \-s, \-\-slave +This option needs to be set to run a slave job for \fBPROGRAM\fP, to accelerate +another running instance of the \fIQuantum Package\fP\&. +.UNINDENT +.SH EXAMPLE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_run fci h2o.ezfio & +srun qp_run \-\-slave fci h2o.ezfio +wait +.ft P +.fi +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_set_frozen_core.1 b/man/qp_set_frozen_core.1 new file mode 100644 index 00000000..e39cc516 --- /dev/null +++ b/man/qp_set_frozen_core.1 @@ -0,0 +1,64 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_SET_FROZEN_CORE" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_set_frozen_core \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +Automatically finds n, the number of core electrons. Calls +qp_set_mo_class setting all MOs as \fBActive\fP, except the n/2 +first ones which are set as \fBCore\fP\&. If pseudo\-potentials are used, all the +MOs are set as \fBActive\fP\&. +.sp +For elements on the right of the periodic table, \fIqp_set_frozen_core\fP will +work as expected. But for elements on the left, a small core will be chosen. For +example, a Carbon atom will have 2 core electrons, but a Lithium atom will have +zero. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_set_frozen_core [\-q] EZFIO_DIR +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-q +Prints in the standard output the number of core electrons. +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_set_mo_class.1 b/man/qp_set_mo_class.1 new file mode 100644 index 00000000..be03386c --- /dev/null +++ b/man/qp_set_mo_class.1 @@ -0,0 +1,111 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_SET_MO_CLASS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_set_mo_class \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +This command sets the orbital classes in an \fI\%EZFIO\fP directory. +.INDENT 0.0 +.TP +.B Core +MOs which are always doubly occupied +.TP +.B Deleted +MOs which are never occupied +.TP +.B Active +MOs in which any number of holes/particles can be made +.TP +.B Inactive +MOs in which only holes can be made +.TP +.B Virtual +MOs in which only particles can be made +.UNINDENT +.sp +To avoid errors, all the MOs should be given a class. +The range of MOs are given like the ranges in \fI\%SLURM\fP commands. For example, +\fB"[36\-53,72\-107,126\-131]"\fP\&. +.sp +\fBTIP:\fP +.INDENT 0.0 +.INDENT 3.5 +To quickly setup a frozen core calculation, the script qp_set_frozen_core +can be used. +.UNINDENT +.UNINDENT +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_set_mo_class [\-a ] [\-c ] [\-d ] [\-h] [\-i ] + [\-q] [\-v ] [\-\-] EZFIO_DIR +.ft P +.fi +.UNINDENT +.UNINDENT +.INDENT 0.0 +.TP +.B \-a, \-\-act= +Range of active orbitals +.UNINDENT +.INDENT 0.0 +.TP +.B \-c, \-\-core= +Range of core orbitals +.UNINDENT +.INDENT 0.0 +.TP +.B \-d, \-\-del= +Range of deleted orbitals +.UNINDENT +.INDENT 0.0 +.TP +.B \-i, \-\-inact= +Range of inactive orbitals +.UNINDENT +.INDENT 0.0 +.TP +.B \-q, \-\-query +Print the MO classes +.UNINDENT +.INDENT 0.0 +.TP +.B \-v, \-\-virt= +Range of virtual orbitals +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qp_update.1 b/man/qp_update.1 new file mode 100644 index 00000000..553c8142 --- /dev/null +++ b/man/qp_update.1 @@ -0,0 +1,51 @@ +.\" Man page generated from reStructuredText. +. +.TH "QP_UPDATE" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qp_update \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +This command makes an update of the \fIQuantum Package\fP to the latest stable version. +.SH USAGE +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp_update [\-h] +.ft P +.fi +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/qpsh.1 b/man/qpsh.1 new file mode 100644 index 00000000..68d8e039 --- /dev/null +++ b/man/qpsh.1 @@ -0,0 +1,223 @@ +.\" Man page generated from reStructuredText. +. +.TH "QPSH" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +qpsh \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.sp +\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a Bash shell with all +the required evironment variables loaded, a modified prompt, and the +\fI\%qp\fP command. +.SH QP +.sp +This command is a hub to the most used command within \fIQuantum Package\fP\&. +The power of the \fI\%qpsh\fP shell is the auto\-completion that comes +when the \fB\fP key is pressed with the \fI\%qp\fP command. +.SS EZFIO access +.INDENT 0.0 +.TP +.B set_file +.INDENT 7.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp set_file EZFIO_DIR +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Sets the current \fI\%EZFIO\fP directory. All the following instruction will be +relative to this directory. +.sp +This command is equivalent to \fBezfio set_file EZFIO_DIR\fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B unset_file +.INDENT 7.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp unset_file +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Unsets the current \fI\%EZFIO\fP directory. +.sp +This command is equivalent to \fBezfio unset_file\fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B has +.INDENT 7.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp has +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +If the \fI/\fP is set in the \fI\%EZFIO\fP directory, returns 1. +Otherwise returns 0. +.sp +This command is equivalent to \fBezfio has \fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B get +.INDENT 7.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp get +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Returns the value of \fI/\fP\&. +.sp +This command is equivalent to \fBezfio get \fP\&. +.UNINDENT +.INDENT 0.0 +.TP +.B set +.INDENT 7.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp set [] +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Sets the value of \fI/\fP\&. If the value is not given in +the command line it is read from the standard input. +.sp +This command is equivalent to +\fBezfio set []\fP\&. +.UNINDENT +.SS Running programs +.INDENT 0.0 +.TP +.B run +.INDENT 7.0 +.INDENT 3.5 +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp (run|srun|mpirun) [options] +.ft P +.fi +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.sp +Runs qp_run, qp_srun, or qp_mpirun using the current +\fI\%EZFIO\fP directory. +.UNINDENT +.SS Getting help +.INDENT 0.0 +.TP +.B man +.INDENT 7.0 +.INDENT 3.5 +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +qp man (|) +.ft P +.fi +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.sp +Displays a man page for a \fIQuantum Package\fP program or a \fIQuantum Package\fP command. +.UNINDENT +.SS Running quantum package commands +.sp +The \fBqp_\fP commands can be run without specifying the \fI\%EZFIO\fP directory: +.INDENT 0.0 +.TP +.B convert_output_to_ezfio +\fBqp convert_output_to_ezfio\fP : runs qp_convert_output_to_ezfio +.UNINDENT +.INDENT 0.0 +.TP +.B create_ezfio +\fBqp create_ezfio\fP : runs qp_create_ezfio +.UNINDENT +.INDENT 0.0 +.TP +.B plugins +\fBqp plugins\fP : runs qp_plugins +.UNINDENT +.INDENT 0.0 +.TP +.B reset +\fBqp reset\fP : runs qp_reset +.UNINDENT +.INDENT 0.0 +.TP +.B set_frozen_core +\fBqp set_frozen_core\fP : runs qp_set_frozen_core +.UNINDENT +.INDENT 0.0 +.TP +.B set_mo_class +\fBqp set_mo_class\fP : runs qp_set_mo_class +.UNINDENT +.INDENT 0.0 +.TP +.B update +\fBqp update\fP : runs qp_update +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/rs_ks_scf.1 b/man/rs_ks_scf.1 new file mode 100644 index 00000000..fe9b46f1 --- /dev/null +++ b/man/rs_ks_scf.1 @@ -0,0 +1,118 @@ +.\" Man page generated from reStructuredText. +. +.TH "RS_KS_SCF" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +rs_ks_scf \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBrs_ks_scf.irp.f\fP +.sp +Produce \fIRange_separated_Kohn_Sham\fP MO orbital +output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +output: kohn_sham.energy +optional: mo_basis.mo_coef +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBio_mo_one_e_integrals\fP +.IP \(bu 2 +\fBmu_erf_dft\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBdensity_for_dft\fP +.IP \(bu 2 +\fBio_ao_one_e_integrals\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBread_wf\fP +.UNINDENT +.UNINDENT +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBcheck_coherence_functional()\fP +.IP \(bu 2 +\fBcreate_guess()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBorthonormalize_mos()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBrun()\fP +.UNINDENT +.UNINDENT +.sp +Touches: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBdensity_for_dft\fP +.IP \(bu 2 +\fBio_ao_one_e_integrals\fP +.IP \(bu 2 +\fBio_mo_one_e_integrals\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBlevel_shift\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBmo_label\fP +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/save_natorb.1 b/man/save_natorb.1 new file mode 100644 index 00000000..f818b035 --- /dev/null +++ b/man/save_natorb.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "SAVE_NATORB" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +save_natorb \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/save_one_e_dm.1 b/man/save_one_e_dm.1 new file mode 100644 index 00000000..943f0f90 --- /dev/null +++ b/man/save_one_e_dm.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "SAVE_ONE_E_DM" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +save_one_e_dm \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/save_ortho_mos.1 b/man/save_ortho_mos.1 new file mode 100644 index 00000000..d0258557 --- /dev/null +++ b/man/save_ortho_mos.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "SAVE_ORTHO_MOS" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +save_ortho_mos \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/scf.1 b/man/scf.1 new file mode 100644 index 00000000..dbd99ea4 --- /dev/null +++ b/man/scf.1 @@ -0,0 +1,93 @@ +.\" Man page generated from reStructuredText. +. +.TH "SCF" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +scf \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBhartree_fock/scf.irp.f\fP +.sp +Produce \fIHartree_Fock\fP MOs +.sp +output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +.sp +output: hartree_fock.energy +.sp +optional: mo_basis.mo_coef +.sp +Calls: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBcreate_guess()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBorthonormalize_mos()\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBrun()\fP +.UNINDENT +.UNINDENT +.sp +Touches: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBfock_matrix_ao_alpha\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBlevel_shift\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBmo_label\fP +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/man/write_integrals_erf.1 b/man/write_integrals_erf.1 new file mode 100644 index 00000000..746886ba --- /dev/null +++ b/man/write_integrals_erf.1 @@ -0,0 +1,89 @@ +.\" Man page generated from reStructuredText. +. +.TH "WRITE_INTEGRALS_ERF" "1" "Jan 17, 2019" "2.0" "Quantum Package" +.SH NAME +write_integrals_erf \- | Quantum Package > +. +.nr rst2man-indent-level 0 +. +.de1 rstReportMargin +\\$1 \\n[an-margin] +level \\n[rst2man-indent-level] +level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] +- +\\n[rst2man-indent0] +\\n[rst2man-indent1] +\\n[rst2man-indent2] +.. +.de1 INDENT +.\" .rstReportMargin pre: +. RS \\$1 +. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] +. nr rst2man-indent-level +1 +.\" .rstReportMargin post: +.. +.de UNINDENT +. RE +.\" indent \\n[an-margin] +.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] +.nr rst2man-indent-level -1 +.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] +.in \\n[rst2man-indent\\n[rst2man-indent-level]]u +.. +.INDENT 0.0 +.INDENT 3.5 +File : \fBmolden.irp.f\fP +.INDENT 0.0 +.INDENT 3.5 +.sp +.nf +.ft C +subroutine write_Mo_basis(i_unit_output) +.ft P +.fi +.UNINDENT +.UNINDENT +.sp +Needs: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmo_num\fP +.IP \(bu 2 +\fBmo_coef\fP +.IP \(bu 2 +\fBao_num\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_l_char_space\fP +.IP \(bu 2 +\fBnucl_charge\fP +.UNINDENT +.INDENT 2.0 +.IP \(bu 2 +\fBao_nucl\fP +.IP \(bu 2 +\fBelement_name\fP +.UNINDENT +.UNINDENT +.sp +Called by: +.INDENT 0.0 +.INDENT 2.0 +.IP \(bu 2 +\fBmolden()\fP +.UNINDENT +.INDENT 2.0 +.UNINDENT +.INDENT 2.0 +.UNINDENT +.UNINDENT +.UNINDENT +.UNINDENT +.SH AUTHOR +A. Scemama, E. Giner +.SH COPYRIGHT +2018, A. Scemama, E. Giner +.\" Generated by docutils manpage writer. +. diff --git a/ocaml/.merlin b/ocaml/.merlin new file mode 100644 index 00000000..3683fed6 --- /dev/null +++ b/ocaml/.merlin @@ -0,0 +1,4 @@ +PKG core ZMQ cryptokit +B _build/ + + diff --git a/ocaml/Address.ml b/ocaml/Address.ml new file mode 100644 index 00000000..46291748 --- /dev/null +++ b/ocaml/Address.ml @@ -0,0 +1,59 @@ + +module Tcp : sig + type t + val of_string : string -> t + val to_string : t -> string + val create : host:string -> port:int -> t +end = struct + type t = string + let of_string x = + if not (String_ext.is_prefix ~prefix:"tcp://" x) then + invalid_arg "Address Invalid" + ; + x + let create ~host ~port = + assert (port > 0); + Printf.sprintf "tcp://%s:%d" host port + let to_string x = x +end + +module Ipc : sig + type t + val of_string : string -> t + val to_string : t -> string + val create : string -> t +end = struct + type t = string + let of_string x = + assert (String_ext.is_prefix ~prefix:"ipc://" x); + x + let create name = + Printf.sprintf "ipc://%s" name + let to_string x = x +end + +module Inproc : sig + type t + val of_string : string -> t + val to_string : t -> string + val create : string -> t +end = struct + type t = string + let of_string x = + assert (String_ext.is_prefix ~prefix:"inproc://" x); + x + let create name = + Printf.sprintf "inproc://%s" name + let to_string x = x +end + +type t = +| Tcp of Tcp.t +| Ipc of Ipc.t +| Inproc of Inproc.t + +let to_string = function +| Tcp x -> Tcp.to_string x +| Ipc x -> Ipc.to_string x +| Inproc x -> Inproc.to_string x + diff --git a/ocaml/Atom.ml b/ocaml/Atom.ml new file mode 100644 index 00000000..bfe71c4c --- /dev/null +++ b/ocaml/Atom.ml @@ -0,0 +1,44 @@ +open Core + +exception AtomError of string + +type t = +{ element : Element.t ; + charge : Charge.t ; + coord : Point3d.t ; +} [@@deriving sexp] + +(** Read xyz coordinates of the atom *) +let of_string ~units s = + let buffer = s + |> String.split ~on:' ' + |> List.filter ~f:(fun x -> x <> "") + in + match buffer with + | [ name; charge; x; y; z ] -> + { element = Element.of_string name ; + charge = Charge.of_string charge ; + coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ") + } + | [ name; x; y; z ] -> + let e = Element.of_string name in + { element = e ; + charge = Element.to_charge e; + coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ") + } + | _ -> raise (AtomError s) + + +let to_string ~units a = + [ Element.to_string a.element ; + Charge.to_string a.charge ; + Point3d.to_string ~units a.coord ] + |> String.concat ~sep:" " + + +let to_xyz a = + Printf.sprintf "%-3s %s" + (Element.to_string a.element) + (Point3d.to_string ~units:Units.Angstrom a.coord) + + diff --git a/ocaml/Atom.mli b/ocaml/Atom.mli new file mode 100644 index 00000000..d063080c --- /dev/null +++ b/ocaml/Atom.mli @@ -0,0 +1,10 @@ +exception AtomError of string + +type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; } + +val t_of_sexp : Sexplib.Sexp.t -> t +val sexp_of_t : t -> Sexplib.Sexp.t + +val of_string : units:Units.units -> string -> t +val to_string : units:Units.units -> t -> string +val to_xyz : t -> string diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml new file mode 100644 index 00000000..9b0c6a38 --- /dev/null +++ b/ocaml/Basis.ml @@ -0,0 +1,77 @@ +open Sexplib.Std +open Qptypes + +type t = (Gto.t * Nucl_number.t) list [@@deriving sexp] + +(** Read all the basis functions of an element *) +let read in_channel at_number = + let rec read result = + try + let gto = Gto.read_one in_channel in + read ( (gto,at_number)::result) + with + | Gto.End_Of_Basis -> List.rev result + in read [] + + +(** Find an element in the basis set file *) +let find in_channel element = + seek_in in_channel 0; + let element_read = ref Element.X in + while !element_read <> element + do + let buffer = input_line in_channel in + try + element_read := Element.of_string buffer + with + | Element.ElementError _ -> () + done ; + !element_read + + +(** Read an element from the file *) +let read_element in_channel at_number element = + ignore (find in_channel element) ; + read in_channel at_number + + + +let to_string_general ~fmt ~atom_sep ?ele_array b = + let new_nucleus n = + match ele_array with + | None -> Printf.sprintf "Atom %d" n + | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1)) + in + let rec do_work accu current_nucleus = function + | [] -> List.rev accu + | (g,n)::tail -> + let n = Nucl_number.to_int n + in + let accu = + if (n <> current_nucleus) then + (new_nucleus n)::atom_sep::accu + else + accu + in + do_work ((Gto.to_string ~fmt g)::accu) n tail + in + do_work [new_nucleus 1] 1 b + |> String.concat "\n" + +let to_string_gamess ?ele_array = + to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:"" + +let to_string_gaussian ?ele_array b = + String.concat "\n" + [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] + +let to_string ?(fmt=Gto.Gamess) = + match fmt with + | Gto.Gamess -> to_string_gamess + | Gto.Gaussian -> to_string_gaussian + + +include To_md5 +let to_md5 = to_md5 sexp_of_t + + diff --git a/ocaml/Basis.mli b/ocaml/Basis.mli new file mode 100644 index 00000000..41ddc184 --- /dev/null +++ b/ocaml/Basis.mli @@ -0,0 +1,20 @@ +open Qptypes;; + +type t = (Gto.t * Nucl_number.t) list + +(** Read all the basis functions of an element and set the number of the + * atom *) +val read : in_channel -> Nucl_number.t -> (Gto.t * Nucl_number.t) list + +(** Find an element in the basis set file *) +val find : in_channel -> Element.t -> Element.t + +(** Read the basis of an element from the file *) +val read_element : + in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list + +(** Convert the basis to a string *) +val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string + +(** Convert the basis to an MD5 hash *) +val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t diff --git a/ocaml/Bit.ml b/ocaml/Bit.ml new file mode 100644 index 00000000..ad532a44 --- /dev/null +++ b/ocaml/Bit.ml @@ -0,0 +1,46 @@ +open Core;; + +(* +Type for bits +============== + +Zero | One + +*) + +type t = +| One +| Zero +[@@deriving sexp] + +let to_string = function + | Zero -> "0" + | One -> "1" +;; + +let and_operator a b = + match a, b with + | Zero, _ -> Zero + | _, Zero -> Zero + | _, _ -> One +;; + +let or_operator a b = + match a, b with + | One, _ -> One + | _, One -> One + | _, _ -> Zero +;; + +let xor_operator a b = + match a, b with + | One, Zero -> One + | Zero, One -> One + | _, _ -> Zero +;; + +let not_operator = function + | One -> Zero + | Zero -> One +;; + diff --git a/ocaml/Bit.mli b/ocaml/Bit.mli new file mode 100644 index 00000000..bc62d13c --- /dev/null +++ b/ocaml/Bit.mli @@ -0,0 +1,10 @@ +type t = One | Zero [@@deriving sexp] + +(** String conversions for printing *) +val to_string : t -> string + +(** Logical operations *) +val and_operator : t -> t -> t +val or_operator : t -> t -> t +val xor_operator : t -> t -> t +val not_operator : t -> t diff --git a/ocaml/Bitlist.ml b/ocaml/Bitlist.ml new file mode 100644 index 00000000..0a230d57 --- /dev/null +++ b/ocaml/Bitlist.ml @@ -0,0 +1,192 @@ +open Qptypes +open Core + +(* +Type for bits strings +===================== + +list of Bits +*) + +type t = Bit.t list + +(* String representation *) +let to_string b = + let rec do_work accu = function + | [] -> accu + | head :: tail -> + let new_accu = (Bit.to_string head) ^ accu + in do_work new_accu tail + in + do_work "" b + + +let of_string ?(zero='0') ?(one='1') s = + String.to_list s + |> List.rev_map ~f:( fun c -> + if (c = zero) then Bit.Zero + else if (c = one) then Bit.One + else (failwith ("Error in bitstring ") ) ) + +let of_string_mp s = + String.to_list s + |> List.rev_map ~f:(function + | '-' -> Bit.Zero + | '+' -> Bit.One + | _ -> failwith ("Error in bitstring ") ) + + +(* Create a bit list from an int64 *) +let of_int64 i = + + let rec do_work accu = function + | 0L -> Bit.Zero :: accu |> List.rev + | 1L -> Bit.One :: accu |> List.rev + | i -> + let b = + match (Int64.bit_and i 1L ) with + | 0L -> Bit.Zero + | 1L -> Bit.One + | _ -> raise (Failure "i land 1 not in (0,1)") + in + do_work (b :: accu) (Int64.shift_right_logical i 1) + in + + let adjust_length result = + let rec do_work accu = function + | 64 -> List.rev accu + | i when i>64 -> raise (Failure "Error in of_int64 > 64") + | i when i<0 -> raise (Failure "Error in of_int64 < 0") + | i -> do_work (Bit.Zero :: accu) (i+1) + in + do_work (List.rev result) (List.length result) + in + adjust_length (do_work [] i) + + +(* Create an int64 from a bit list *) +let to_int64 l = + assert ( (List.length l) <= 64) ; + let rec do_work accu = function + | [] -> accu + | Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail + | Bit.One::tail -> do_work Int64.(bit_or one (shift_left accu 1)) tail + in do_work Int64.zero (List.rev l) + + +(* Create a bit list from a list of int64 *) +let of_int64_list l = + List.map ~f:of_int64 l + |> List.concat + +(* Create a bit list from an array of int64 *) +let of_int64_array l = + Array.map ~f:of_int64 l + |> Array.to_list + |> List.concat + + +(* Compute n_int *) +let n_int_of_mo_num mo_num = + let bit_kind_size = Bit_kind_size.to_int (Lazy.force Qpackage.bit_kind_size) in + N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 ) + + +(* Create a zero bit list *) +let zero n_int = + let n_int = N_int_number.to_int n_int in + let a = Array.init n_int (fun i-> 0L) in + of_int64_list ( Array.to_list a ) + + +(* Create an int64 list from a bit list *) +let to_int64_list l = + let rec do_work accu buf counter = function + | [] -> + begin + match buf with + | [] -> accu + | _ -> (List.rev buf)::accu + end + | i::tail -> + if (counter < 64) then + do_work accu (i::buf) (counter+1) tail + else + do_work ( (List.rev (i::buf))::accu) [] 1 tail + in + let l = do_work [] [] 1 l + in + List.rev_map ~f:to_int64 l + +(* Create an array of int64 from a bit list *) +let to_int64_array l = + to_int64_list l + |> Array.of_list + +(* Create a bit list from a list of MO indices *) +let of_mo_number_list n_int l = + let n_int = N_int_number.to_int n_int in + let length = n_int*64 in + let a = Array.create length (Bit.Zero) in + List.iter ~f:(fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l; + Array.to_list a + + +let to_mo_number_list l = + let a = Array.of_list l in + let mo_num = MO_number.get_max () in + let rec do_work accu = function + | 0 -> accu + | i -> + begin + let new_accu = + match a.(i-1) with + | Bit.One -> (MO_number.of_int ~max:mo_num i)::accu + | Bit.Zero -> accu + in + do_work new_accu (i-1) + end + in + do_work [] (List.length l) + + + + +(* logical operations on bit_list *) +let logical_operator2 op a b = + let rec do_work_binary result a b = + match a, b with + | [], [] -> result + | [], _ | _ , [] -> raise (Failure "Lists should have same length") + | (ha::ta), (hb::tb) -> + let newbit = op ha hb + in do_work_binary (newbit::result) ta tb + in + List.rev (do_work_binary [] a b) + + +let logical_operator1 op b = + let rec do_work_unary result b = + match b with + | [] -> result + | (hb::tb) -> + let newbit = op hb + in do_work_unary (newbit::result) tb + in + List.rev (do_work_unary [] b) + + +let and_operator a b = logical_operator2 Bit.and_operator a b +let xor_operator a b = logical_operator2 Bit.xor_operator a b +let or_operator a b = logical_operator2 Bit.or_operator a b +let not_operator b = logical_operator1 Bit.not_operator b + + +let popcnt b = + List.fold_left b ~init:0 ~f:(fun accu -> function + | Bit.One -> accu+1 + | Bit.Zero -> accu + ) + + + diff --git a/ocaml/Bitlist.mli b/ocaml/Bitlist.mli new file mode 100644 index 00000000..1f230f08 --- /dev/null +++ b/ocaml/Bitlist.mli @@ -0,0 +1,40 @@ +type t = Bit.t list + +(** The zero bit list *) +val zero : Qptypes.N_int_number.t -> t + +(** Convert to a string for printing *) +val to_string : t -> string + +(** Read from a string *) +val of_string : ?zero:char -> ?one:char -> string -> t + +(** Read from a string with the ++-- notation *) +val of_string_mp : string -> t + +(** int64 conversion functions *) + +val of_int64 : int64 -> t +val to_int64 : t -> int64 + +val of_int64_list : int64 list -> t +val of_int64_array : int64 array -> t +val to_int64_list : t -> int64 list +val to_int64_array : t -> int64 array + +(** Get the number of needed int64 elements to encode the bit list *) +val n_int_of_mo_num : int -> Qptypes.N_int_number.t + +(** Conversion to MO numbers *) +val to_mo_number_list : t -> Qptypes.MO_number.t list +val of_mo_number_list : + Qptypes.N_int_number.t -> Qptypes.MO_number.t list -> t + +(** Logical operators *) +val and_operator : t -> t -> t +val xor_operator : t -> t -> t +val or_operator : t -> t -> t +val not_operator : t -> t + +(** Count the number of bits set to one *) +val popcnt : t -> int diff --git a/ocaml/Charge.ml b/ocaml/Charge.ml new file mode 100644 index 00000000..64ecbd81 --- /dev/null +++ b/ocaml/Charge.ml @@ -0,0 +1,17 @@ +open Core + +type t = float [@@deriving sexp] + +let of_float x = x +let of_int i = Float.of_int i +let of_string s = Float.of_string s + + +let to_float x = x +let to_int x = Float.to_int x +let to_string x = + if x >= 0. then + Printf.sprintf "+%f" x + else + Printf.sprintf "%f" x + diff --git a/ocaml/Charge.mli b/ocaml/Charge.mli new file mode 100644 index 00000000..7452cdc1 --- /dev/null +++ b/ocaml/Charge.mli @@ -0,0 +1,13 @@ +type t = float [@@deriving sexp] + +(** Float conversion functions *) +val to_float : t -> float +val of_float : float -> t + +(** Int conversion functions *) +val to_int : t -> int +val of_int : int -> t + +(** String conversion functions *) +val to_string: t -> string +val of_string: string -> t diff --git a/ocaml/Command_line.ml b/ocaml/Command_line.ml new file mode 100644 index 00000000..1dd57892 --- /dev/null +++ b/ocaml/Command_line.ml @@ -0,0 +1,199 @@ +type short_opt = char +type long_opt = string +type optional = Mandatory | Optional +type documentation = string +type argument = With_arg of string | Without_arg | With_opt_arg of string + +type description = { + short: short_opt ; + long : long_opt ; + opt : optional ; + doc : documentation ; + arg : argument ; + } + +let anon_args = ref [] +and header_doc = ref "" +and description_doc = ref "" +and footer_doc = ref "" +and specs = ref [] + +let set_header_doc s = header_doc := s +let set_description_doc s = description_doc := s +let set_footer_doc s = footer_doc := s + +(* Hash table containing all the options *) +let dict = Hashtbl.create 67 + +let get_bool x = Hashtbl.mem dict x + +let show_help () = get_bool "help" + +let get x = + try Some (Hashtbl.find dict x) + with Not_found -> None + +let anonymous name opt doc = + { short=' ' ; long=name; opt; doc; arg=Without_arg; } + +let output_text t = + Format.printf "@["; + begin + match Str.split (Str.regexp "\n") t with + | x :: [] -> Format.printf "@["; + Str.split (Str.regexp " ") x + |> List.iter (fun y -> Format.printf "@[%s@]@ " y) ; + Format.printf "@]" + | t -> List.iter (fun x -> + Format.printf "@["; + Str.split (Str.regexp " ") x + |> List.iter (fun y -> Format.printf "@[%s@]@ " y) ; + Format.printf "@]@;") t + end; + Format.printf "@]" +;; + + +let output_short x = + match x.short, x.opt, x.arg with + | ' ', Mandatory, _ -> Format.printf "@[%s@]" x.long + | ' ', Optional , _ -> Format.printf "@[[%s]@]" x.long + | _ , Mandatory, Without_arg -> Format.printf "@[-%c@]" x.short + | _ , Optional , Without_arg -> Format.printf "@[[-%c]@]" x.short + | _ , Mandatory, With_arg arg -> Format.printf "@[-%c %s@]" x.short arg + | _ , Optional , With_arg arg -> Format.printf "@[[-%c %s]@]" x.short arg + | _ , Mandatory, With_opt_arg arg -> Format.printf "@[-%c [%s]@]" x.short arg + | _ , Optional , With_opt_arg arg -> Format.printf "@[[-%c [%s]]@]" x.short arg + + +let output_long max_width x = + let arg = + match x.short, x.arg with + | ' ' , _ -> x.long + | _ , Without_arg -> x.long + | _ , With_arg arg -> Printf.sprintf "%s=%s" x.long arg + | _ , With_opt_arg arg -> Printf.sprintf "%s[=%s]" x.long arg + in + let long = + let l = String.length arg in + arg^(String.make (max_width-l) ' ') + in + Format.printf "@["; + begin + match x.short with + | ' ' -> Format.printf "@[%s @]" long + | short -> Format.printf "@[-%c --%s @]" short long + end; + Format.printf "@]"; + output_text x.doc + + +let help () = + + (* Print the header *) + output_text !header_doc; + Format.printf "@.@."; + + (* Find the anonymous arguments *) + let anon = + List.filter (fun x -> x.short = ' ') !specs + in + + (* Find the options *) + let options = + List.filter (fun x -> x.short <> ' ') !specs + |> List.sort (fun x y -> Char.compare x.short y.short) + in + + (* Find column lengths *) + let max_width = + List.map (fun x -> + ( match x.arg with + | Without_arg -> String.length x.long + | With_arg arg -> String.length x.long + String.length arg + | With_opt_arg arg -> String.length x.long + String.length arg + 2 + ) + + ( if x.opt = Optional then 2 else 0) + ) !specs + |> List.fold_left max 0 + in + + + (* Print usage *) + Format.printf "@[@[Usage:@,@,@[@[%s@]" Sys.argv.(0); + List.iter (fun x -> Format.printf "@ "; output_short x) options; + Format.printf "@ @[[--]@]"; + List.iter (fun x -> Format.printf "@ "; output_short x;) anon; + Format.printf "@]@,@]@,"; + + + (* Print arguments and doc *) + Format.printf "@[Arguments:@,"; + Format.printf "@[" ; + List.iter (fun x -> Format.printf "@ "; output_long max_width x) anon; + Format.printf "@]@,@]@,"; + + + (* Print options and doc *) + Format.printf "@[Options:@,"; + + Format.printf "@[" ; + List.iter (fun x -> Format.printf "@ "; output_long max_width x) options; + Format.printf "@]@,@]@,"; + + + (* Print footer *) + if !description_doc <> "" then + begin + Format.printf "@[Description:@,@,"; + output_text !description_doc; + Format.printf "@," + end; + + (* Print footer *) + output_text !footer_doc; + Format.printf "@." + + + +let set_specs specs_in = + specs := { short='h' ; + long ="help" ; + doc ="Prints the help message." ; + arg =Without_arg ; + opt =Optional ; + } :: specs_in; + + let cmd_specs = + List.filter (fun x -> x.short != ' ') !specs + |> List.map (fun { short ; long ; opt ; doc ; arg } -> + match arg with + | With_arg _ -> + (short, long, None, Some (fun x -> Hashtbl.replace dict long x) ) + | Without_arg -> + (short, long, Some (fun () -> Hashtbl.replace dict long ""), None) + | With_opt_arg _ -> + (short, long, Some (fun () -> Hashtbl.replace dict long ""), + Some (fun x -> Hashtbl.replace dict long x) ) + ) + in + + Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]); + + if show_help () then + (help () ; exit 0); + + (* Check that all mandatory arguments are set *) + List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs + |> List.iter (fun x -> + match get x.long with + | Some _ -> () + | None -> failwith ("Error: --"^x.long^" option is missing.") + ) +;; + + +let anon_args () = !anon_args + + + diff --git a/ocaml/Command_line.mli b/ocaml/Command_line.mli new file mode 100644 index 00000000..9f6e7022 --- /dev/null +++ b/ocaml/Command_line.mli @@ -0,0 +1,126 @@ +(** Handles command-line arguments, using getopt. + +Example: + +let () = + + (* Command-line specs *) + let open Command_line in + begin + set_header_doc (Sys.argv.(0) ^ " - quantum_package command"); + set_description_doc + "Opens a text editor to edit the parameters of an EZFIO directory."; + + [ { short='c'; long="check"; opt=Optional; + doc="Checks the input data"; + arg=Without_arg; }; + + { short='n'; long="ndet"; opt=Optional; + doc="Truncate the wavefunction to the target number of determinants"; + arg=With_arg ""; }; + + { short='s'; long="state"; opt=Optional; + doc="Extract selected states, for example \"[1,3-5]\""; + arg=With_arg ""; }; + + anonymous "EZFIO_DIR" Mandatory "EZFIO directory"; + ] + |> set_specs ; + + end; + + + (* Handle options *) + let ndet = + match Command_line.get "ndet" with + | None -> None + | Some s -> (try Some (int_of_string s) + with _ -> failwith "[-n|--ndet] expects an integer") + in + let state = + match Command_line.get "state" with + | None -> None + | Some s -> (try Some (Range.of_string s) + with _ -> failwith "[-s|--state] expects a range") + in + + let c = Command_line.get_bool "check" in + + let filename = + match Command_line.anon_args () with + | [x] -> x + | _ -> (Command_line.help () ; failwith "EZFIO_DIR is missing") + in + + (* Run the program *) + run c ?ndet ?state filename + + +*) + + +type short_opt = char + +type long_opt = string + +type optional = Mandatory + | Optional + +type documentation = string + +type argument = With_arg of string + | Without_arg + | With_opt_arg of string + + +type description = +{ + short : short_opt; + long : long_opt; + opt : optional; + doc : documentation; + arg : argument; +} + + +(** Sets the header of the help message. *) +val set_header_doc : string -> unit + + +(** Sets the description of the help message. *) +val set_description_doc : string -> unit + +(** Sets the footer of the help message. *) +val set_footer_doc : string -> unit + + +(** Gets the value of an option. If the option is not set, returns [None]. If + the option is set, returns Some . *) +val get : string -> string option + + +(** Gets the value of an option with no argument. If the option is set, returns [true]. *) +val get_bool : string -> bool + + +(** True if the '-h' or "--help" option was found. *) +val show_help : unit -> bool + + +(** Creates a specification of an anonymous argument. *) +val anonymous : long_opt -> optional -> documentation -> description + + +(** Prints the help message *) +val help : unit -> unit + + +(** Sets the specification list as a list of tuples: + ( short option, long option, documentation, argument ) *) +val set_specs : description list -> unit + + +(** Returns the list of anonymous arguments *) +val anon_args : unit -> string list + + diff --git a/ocaml/Determinant.ml b/ocaml/Determinant.ml new file mode 100644 index 00000000..c27aefc4 --- /dev/null +++ b/ocaml/Determinant.ml @@ -0,0 +1,84 @@ +open Qptypes +open Sexplib.Std + +type t = int64 array [@@deriving sexp] + +let to_int64_array (x:t) = (x:int64 array) + + +let to_alpha_beta x = + let x = to_int64_array x in + let n_int = (Array.length x)/2 in + ( Array.init n_int (fun i -> x.(i)) , + Array.init n_int (fun i -> x.(i+n_int)) ) + + +let to_bitlist_couple x = + let (xa,xb) = to_alpha_beta x in + let xa = + to_int64_array xa + |> Bitlist.of_int64_array + and xb = + to_int64_array xb + |> Bitlist.of_int64_array + in (xa,xb) + + +let bitlist_to_string ~mo_num x = + let len = + MO_number.to_int mo_num + in + let s = + List.map (function + | Bit.Zero -> "-" + | Bit.One -> "+" + ) x + |> String.concat "" + in + String.sub s 0 len + + + +let of_int64_array ~n_int ~alpha ~beta x = + assert ((Array.length x) = (N_int_number.to_int n_int)*2) ; + let (a,b) = to_bitlist_couple x + and alpha = Elec_alpha_number.to_int alpha + and beta = Elec_beta_number.to_int beta + in + if ( (Bitlist.popcnt a) <> alpha) then + begin + let mo_num = MO_number.get_max () in + let mo_num = MO_number.of_int mo_num ~max:mo_num in + failwith (Printf.sprintf "Expected %d electrons in alpha determinant +%s" alpha (bitlist_to_string ~mo_num:mo_num a) ) + end; + if ( (Bitlist.popcnt b) <> beta ) then + begin + let mo_num = MO_number.get_max () in + let mo_num = MO_number.of_int mo_num ~max:mo_num in + failwith (Printf.sprintf "Expected %d electrons in beta determinant +%s" beta (bitlist_to_string ~mo_num:mo_num b) ) + end; + x + +let of_int64_array_no_check x = x + +let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) = + let ba, bb = + Bitlist.to_int64_array xa , + Bitlist.to_int64_array xb + and n_int = + match n_int with + | Some x -> x + | None -> Bitlist.n_int_of_mo_num (List.length xa) + in + of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb]) + + +let to_string ~mo_num x = + let (xa,xb) = to_bitlist_couple x in + [ " " ; bitlist_to_string ~mo_num xa ; "\n" ; + " " ; bitlist_to_string ~mo_num xb ] + |> String.concat "" + + diff --git a/ocaml/Determinant.mli b/ocaml/Determinant.mli new file mode 100644 index 00000000..49ba1057 --- /dev/null +++ b/ocaml/Determinant.mli @@ -0,0 +1,33 @@ +(** Determinants are stored as follows : + * <-------- N_int ----------> + * [| i1_alpha ; i2_alpha ; ... ; + * i1_beta ; i2_beta ; ... ; |] + * where each int64 is a list of 64 MOs. When the bit is set + * to 1, the MO is occupied. + *) +type t = int64 array [@@deriving sexp] + +(** Transform to an int64 array *) +val to_int64_array : t -> int64 array + +(** Create from an int64 array, checking the number of alpha + * and beta electrons *) +val of_int64_array : n_int:Qptypes.N_int_number.t -> + alpha:Qptypes.Elec_alpha_number.t -> + beta:Qptypes.Elec_beta_number.t -> + int64 array -> t + +(** Split into an alpha-only and a beta-only determinant *) +val to_alpha_beta : t -> (int64 array)*(int64 array) + +(** Transform to a bit list *) +val to_bitlist_couple : t -> Bitlist.t * Bitlist.t + +(** Create from a bit list *) +val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t -> + alpha:Qptypes.Elec_alpha_number.t -> + beta:Qptypes.Elec_beta_number.t -> + Bitlist.t * Bitlist.t -> t + +(** String representation *) +val to_string : mo_num:Qptypes.MO_number.t -> t -> string diff --git a/ocaml/Element.ml b/ocaml/Element.ml new file mode 100644 index 00000000..9bede291 --- /dev/null +++ b/ocaml/Element.ml @@ -0,0 +1,502 @@ +open Core +open Qptypes + +exception ElementError of string + +type t = +|X +|H |He +|Li|Be |B |C |N |O |F |Ne +|Na|Mg |Al|Si|P |S |Cl|Ar +|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr +|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe + |Pt +[@@deriving sexp] + +let of_string x = + match (String.capitalize (String.lowercase x)) with +| "X" | "Dummy" -> X +| "H" | "Hydrogen" -> H +| "He" | "Helium" -> He +| "Li" | "Lithium" -> Li +| "Be" | "Beryllium" -> Be +| "B" | "Boron" -> B +| "C" | "Carbon" -> C +| "N" | "Nitrogen" -> N +| "O" | "Oxygen" -> O +| "F" | "Fluorine" -> F +| "Ne" | "Neon" -> Ne +| "Na" | "Sodium" -> Na +| "Mg" | "Magnesium" -> Mg +| "Al" | "Aluminum" -> Al +| "Si" | "Silicon" -> Si +| "P" | "Phosphorus" -> P +| "S" | "Sulfur" -> S +| "Cl" | "Chlorine" -> Cl +| "Ar" | "Argon" -> Ar +| "K" | "Potassium" -> K +| "Ca" | "Calcium" -> Ca +| "Sc" | "Scandium" -> Sc +| "Ti" | "Titanium" -> Ti +| "V" | "Vanadium" -> V +| "Cr" | "Chromium" -> Cr +| "Mn" | "Manganese" -> Mn +| "Fe" | "Iron" -> Fe +| "Co" | "Cobalt" -> Co +| "Ni" | "Nickel" -> Ni +| "Cu" | "Copper" -> Cu +| "Zn" | "Zinc" -> Zn +| "Ga" | "Gallium" -> Ga +| "Ge" | "Germanium" -> Ge +| "As" | "Arsenic" -> As +| "Se" | "Selenium" -> Se +| "Br" | "Bromine" -> Br +| "Kr" | "Krypton" -> Kr +| "Rb" | "Rubidium" -> Rb +| "Sr" | "Strontium" -> Sr +| "Y" | "Yttrium" -> Y +| "Zr" | "Zirconium" -> Zr +| "Nb" | "Niobium" -> Nb +| "Mo" | "Molybdenum" -> Mo +| "Tc" | "Technetium" -> Tc +| "Ru" | "Ruthenium" -> Ru +| "Rh" | "Rhodium" -> Rh +| "Pd" | "Palladium" -> Pd +| "Ag" | "Silver" -> Ag +| "Cd" | "Cadmium" -> Cd +| "In" | "Indium" -> In +| "Sn" | "Tin" -> Sn +| "Sb" | "Antimony" -> Sb +| "Te" | "Tellurium" -> Te +| "I" | "Iodine" -> I +| "Xe" | "Xenon" -> Xe +| "Pt" | "Platinum" -> Pt +| x -> raise (ElementError ("Element "^x^" unknown")) + + +let to_string = function +| X -> "X" +| H -> "H" +| He -> "He" +| Li -> "Li" +| Be -> "Be" +| B -> "B" +| C -> "C" +| N -> "N" +| O -> "O" +| F -> "F" +| Ne -> "Ne" +| Na -> "Na" +| Mg -> "Mg" +| Al -> "Al" +| Si -> "Si" +| P -> "P" +| S -> "S" +| Cl -> "Cl" +| Ar -> "Ar" +| K -> "K" +| Ca -> "Ca" +| Sc -> "Sc" +| Ti -> "Ti" +| V -> "V" +| Cr -> "Cr" +| Mn -> "Mn" +| Fe -> "Fe" +| Co -> "Co" +| Ni -> "Ni" +| Cu -> "Cu" +| Zn -> "Zn" +| Ga -> "Ga" +| Ge -> "Ge" +| As -> "As" +| Se -> "Se" +| Br -> "Br" +| Kr -> "Kr" +| Rb -> "Rb" +| Sr -> "Sr" +| Y -> "Y" +| Zr -> "Zr" +| Nb -> "Nb" +| Mo -> "Mo" +| Tc -> "Tc" +| Ru -> "Ru" +| Rh -> "Rh" +| Pd -> "Pd" +| Ag -> "Ag" +| Cd -> "Cd" +| In -> "In" +| Sn -> "Sn" +| Sb -> "Sb" +| Te -> "Te" +| I -> "I" +| Xe -> "Xe" +| Pt -> "Pt" + + +let to_long_string = function +| X -> "Dummy" +| H -> "Hydrogen" +| He -> "Helium" +| Li -> "Lithium" +| Be -> "Beryllium" +| B -> "Boron" +| C -> "Carbon" +| N -> "Nitrogen" +| O -> "Oxygen" +| F -> "Fluorine" +| Ne -> "Neon" +| Na -> "Sodium" +| Mg -> "Magnesium" +| Al -> "Aluminum" +| Si -> "Silicon" +| P -> "Phosphorus" +| S -> "Sulfur" +| Cl -> "Chlorine" +| Ar -> "Argon" +| K -> "Potassium" +| Ca -> "Calcium" +| Sc -> "Scandium" +| Ti -> "Titanium" +| V -> "Vanadium" +| Cr -> "Chromium" +| Mn -> "Manganese" +| Fe -> "Iron" +| Co -> "Cobalt" +| Ni -> "Nickel" +| Cu -> "Copper" +| Zn -> "Zinc" +| Ga -> "Gallium" +| Ge -> "Germanium" +| As -> "Arsenic" +| Se -> "Selenium" +| Br -> "Bromine" +| Kr -> "Krypton" +| Rb -> "Rubidium" +| Sr -> "Strontium" +| Y -> "Yttrium" +| Zr -> "Zirconium" +| Nb -> "Niobium" +| Mo -> "Molybdenum" +| Tc -> "Technetium" +| Ru -> "Ruthenium" +| Rh -> "Rhodium" +| Pd -> "Palladium" +| Ag -> "Silver" +| Cd -> "Cadmium" +| In -> "Indium" +| Sn -> "Tin" +| Sb -> "Antimony" +| Te -> "Tellurium" +| I -> "Iodine" +| Xe -> "Xenon" +| Pt -> "Platinum" + + +let to_charge c = + let result = match c with + | X -> 0 + | H -> 1 + | He -> 2 + | Li -> 3 + | Be -> 4 + | B -> 5 + | C -> 6 + | N -> 7 + | O -> 8 + | F -> 9 + | Ne -> 10 + | Na -> 11 + | Mg -> 12 + | Al -> 13 + | Si -> 14 + | P -> 15 + | S -> 16 + | Cl -> 17 + | Ar -> 18 + | K -> 19 + | Ca -> 20 + | Sc -> 21 + | Ti -> 22 + | V -> 23 + | Cr -> 24 + | Mn -> 25 + | Fe -> 26 + | Co -> 27 + | Ni -> 28 + | Cu -> 29 + | Zn -> 30 + | Ga -> 31 + | Ge -> 32 + | As -> 33 + | Se -> 34 + | Br -> 35 + | Kr -> 36 + | Rb -> 37 + | Sr -> 38 + | Y -> 39 + | Zr -> 40 + | Nb -> 41 + | Mo -> 42 + | Tc -> 43 + | Ru -> 44 + | Rh -> 45 + | Pd -> 46 + | Ag -> 47 + | Cd -> 48 + | In -> 49 + | Sn -> 50 + | Sb -> 51 + | Te -> 52 + | I -> 53 + | Xe -> 54 + | Pt -> 78 + in Charge.of_int result + + +let of_charge c = match (Charge.to_int c) with +| 0 -> X +| 1 -> H +| 2 -> He +| 3 -> Li +| 4 -> Be +| 5 -> B +| 6 -> C +| 7 -> N +| 8 -> O +| 9 -> F +| 10 -> Ne +| 11 -> Na +| 12 -> Mg +| 13 -> Al +| 14 -> Si +| 15 -> P +| 16 -> S +| 17 -> Cl +| 18 -> Ar +| 19 -> K +| 20 -> Ca +| 21 -> Sc +| 22 -> Ti +| 23 -> V +| 24 -> Cr +| 25 -> Mn +| 26 -> Fe +| 27 -> Co +| 28 -> Ni +| 29 -> Cu +| 30 -> Zn +| 31 -> Ga +| 32 -> Ge +| 33 -> As +| 34 -> Se +| 35 -> Br +| 36 -> Kr +| 37 -> Rb +| 38 -> Sr +| 39 -> Y +| 40 -> Zr +| 41 -> Nb +| 42 -> Mo +| 43 -> Tc +| 44 -> Ru +| 45 -> Rh +| 46 -> Pd +| 47 -> Ag +| 48 -> Cd +| 49 -> In +| 50 -> Sn +| 51 -> Sb +| 52 -> Te +| 53 -> I +| 54 -> Xe +| 78 -> Pt +| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown")) + + +let covalent_radius x = + let result = function + | X -> 0. + | H -> 0.37 + | He -> 0.70 + | Li -> 1.23 + | Be -> 0.89 + | B -> 0.90 + | C -> 0.85 + | N -> 0.74 + | O -> 0.74 + | F -> 0.72 + | Ne -> 0.70 + | Na -> 1.00 + | Mg -> 1.36 + | Al -> 1.25 + | Si -> 1.17 + | P -> 1.10 + | S -> 1.10 + | Cl -> 0.99 + | Ar -> 0.70 + | K -> 2.03 + | Ca -> 1.74 + | Sc -> 1.44 + | Ti -> 1.32 + | V -> 1.22 + | Cr -> 0.00 + | Mn -> 1.16 + | Fe -> 0.00 + | Co -> 1.15 + | Ni -> 1.17 + | Cu -> 1.25 + | Zn -> 1.25 + | Ga -> 1.20 + | Ge -> 1.21 + | As -> 1.16 + | Se -> 0.70 + | Br -> 1.24 + | Kr -> 1.91 + | Rb -> 2.20 + | Sr -> 1.95 + | Y -> 1.90 + | Zr -> 1.75 + | Nb -> 1.64 + | Mo -> 1.54 + | Tc -> 1.47 + | Ru -> 1.46 + | Rh -> 1.42 + | Pd -> 1.39 + | Ag -> 1.45 + | Cd -> 1.44 + | In -> 1.42 + | Sn -> 1.39 + | Sb -> 1.39 + | Te -> 1.38 + | I -> 1.39 + | Xe -> 1.40 + | Pt -> 1.30 + in + Units.angstrom_to_bohr *. (result x) + |> Positive_float.of_float + +let vdw_radius x = + let result = function + | X -> 0. + | H -> 1.20 + | He -> 1.70 + | Li -> 1.70 + | Be -> 1.70 + | B -> 1.70 + | C -> 1.70 + | N -> 1.55 + | O -> 1.52 + | F -> 1.47 + | Ne -> 1.70 + | Na -> 1.70 + | Mg -> 1.70 + | Al -> 1.94 + | Si -> 2.10 + | P -> 1.80 + | S -> 1.80 + | Cl -> 1.75 + | Ar -> 1.70 + | K -> 1.70 + | Ca -> 1.70 + | Sc -> 1.70 + | Ti -> 1.70 + | V -> 1.98 + | Cr -> 1.94 + | Mn -> 1.93 + | Fe -> 1.93 + | Co -> 1.92 + | Ni -> 1.70 + | Cu -> 1.70 + | Zn -> 1.70 + | Ga -> 2.02 + | Ge -> 1.70 + | As -> 1.96 + | Se -> 1.70 + | Br -> 2.10 + | Kr -> 1.70 + | Rb -> 3.03 + | Sr -> 2.49 + | Y -> 0. + | Zr -> 0. + | Nb -> 0. + | Mo -> 0. + | Tc -> 0. + | Ru -> 0. + | Rh -> 0. + | Pd -> 1.63 + | Ag -> 1.72 + | Cd -> 1.58 + | In -> 1.93 + | Sn -> 2.17 + | Sb -> 2.06 + | Te -> 2.06 + | I -> 1.98 + | Xe -> 2.16 + | Pt -> 1.75 + in + Units.angstrom_to_bohr *. (result x) + |> Positive_float.of_float + +let mass x = + let result = function + | X -> 0. + | H -> 1.0079 + | He -> 4.00260 + | Li -> 6.941 + | Be -> 9.01218 + | B -> 10.81 + | C -> 12.011 + | N -> 14.0067 + | O -> 15.9994 + | F -> 18.998403 + | Ne -> 20.179 + | Na -> 22.98977 + | Mg -> 24.305 + | Al -> 26.98154 + | Si -> 28.0855 + | P -> 30.97376 + | S -> 32.06 + | Cl -> 35.453 + | Ar -> 39.948 + | K -> 39.0983 + | Ca -> 40.08 + | Sc -> 44.9559 + | Ti -> 47.90 + | V -> 50.9415 + | Cr -> 51.996 + | Mn -> 54.9380 + | Fe -> 55.9332 + | Co -> 58.9332 + | Ni -> 58.70 + | Cu -> 63.546 + | Zn -> 65.38 + | Ga -> 69.72 + | Ge -> 72.59 + | As -> 74.9216 + | Se -> 78.96 + | Br -> 79.904 + | Kr -> 83.80 + | Rb -> 85.4678 + | Sr -> 87.62 + | Y -> 88.90584 + | Zr -> 91.224 + | Nb -> 92.90637 + | Mo -> 95.95 + | Tc -> 98. + | Ru -> 101.07 + | Rh -> 102.90550 + | Pd -> 106.42 + | Ag -> 107.8682 + | Cd -> 112.414 + | In -> 114.818 + | Sn -> 118.710 + | Sb -> 121.760 + | Te -> 127.60 + | I -> 126.90447 + | Xe -> 131.293 + | Pt -> 195.084 + in + result x + |> Positive_float.of_float + + diff --git a/ocaml/Element.mli b/ocaml/Element.mli new file mode 100644 index 00000000..fc6c679f --- /dev/null +++ b/ocaml/Element.mli @@ -0,0 +1,23 @@ +exception ElementError of string + +type t = +|X +|H |He +|Li|Be |B |C |N |O |F |Ne +|Na|Mg |Al|Si|P |S |Cl|Ar +|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr +|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe + |Pt +[@@deriving sexp] + +(** String conversion functions *) +val of_string : string -> t +val to_string : t -> string +val to_long_string : t -> string + +(** Properties *) +val to_charge : t -> Charge.t +val of_charge : Charge.t -> t +val covalent_radius : t -> Qptypes.Positive_float.t +val vdw_radius : t -> Qptypes.Positive_float.t +val mass : t -> Qptypes.Positive_float.t diff --git a/ocaml/Excitation.ml b/ocaml/Excitation.ml new file mode 100644 index 00000000..58e18b11 --- /dev/null +++ b/ocaml/Excitation.ml @@ -0,0 +1,72 @@ +open Core +open Qptypes + +module Hole = struct + type t = MO_class.t [@@deriving sexp] + let of_mo_class x = x + let to_mo_class x = x +end + +module Particle = struct + type t = MO_class.t [@@deriving sexp] + let of_mo_class x = x + let to_mo_class x = x +end + +type t = +| Single of Hole.t*Particle.t +| Double of Hole.t*Particle.t*Hole.t*Particle.t +[@@deriving sexp] + +let create_single ~hole ~particle = + MO_class.( + match (hole,particle) with + | ( Core _, _ ) -> failwith "Holes can not be in core MOs" + | ( _, Core _ ) -> failwith "Particles can not be in core MOs" + | ( Deleted _, _ ) -> failwith "Holes can not be in deleted MOs" + | ( _, Deleted _ ) -> failwith "Particles can not be in deleted MOs" + | ( Virtual _, _ ) -> failwith "Holes can not be in virtual MOs" + | ( _, Inactive _ ) -> failwith "Particles can not be in virtual MOs" + | (h, p) -> Single ( (Hole.of_mo_class h), (Particle.of_mo_class p) ) + ) + + +let double_of_singles s1 s2 = + let (h1,p1) = match s1 with + | Single (h,p) -> (h,p) + | _ -> assert false + and (h2,p2) = match s2 with + | Single (h,p) -> (h,p) + | _ -> assert false + in + Double (h1,p1,h2,p2) + + +let create_double ~hole1 ~particle1 ~hole2 ~particle2 = + let s1 = create_single ~hole:hole1 ~particle:particle1 + and s2 = create_single ~hole:hole2 ~particle:particle2 + in + double_of_singles s1 s2 + + +let to_string = function + | Single (h,p) -> + [ "Single Exc. : [" ; + (MO_class.to_string (Hole.to_mo_class h)); + "," ; + (MO_class.to_string (Particle.to_mo_class p)); + "]"] + |> String.concat ~sep:" " + | Double (h1,p1,h2,p2) -> + [ "Double Exc. : [" ; + (MO_class.to_string (Hole.to_mo_class h1)); + "," ; + (MO_class.to_string (Particle.to_mo_class p1)); + ";" ; + (MO_class.to_string (Hole.to_mo_class h2)); + "," ; + (MO_class.to_string (Particle.to_mo_class p2)); + "]"] + |> String.concat ~sep:" " + + diff --git a/ocaml/Excitation.mli b/ocaml/Excitation.mli new file mode 100644 index 00000000..ab9e083c --- /dev/null +++ b/ocaml/Excitation.mli @@ -0,0 +1,30 @@ +module Hole : + sig + type t + val to_mo_class : t -> MO_class.t + val of_mo_class : MO_class.t -> t + val t_of_sexp : Sexplib.Sexp.t -> t + val sexp_of_t : t -> Sexplib.Sexp.t + end +module Particle : + sig + type t + val to_mo_class : t -> MO_class.t + val of_mo_class : MO_class.t -> t + val t_of_sexp : Sexplib.Sexp.t -> t + val sexp_of_t : t -> Sexplib.Sexp.t + end + +type t = + | Single of Hole.t * Particle.t + | Double of Hole.t * Particle.t * Hole.t * Particle.t +[@@deriving sexp] + +val create_single : hole:MO_class.t -> particle:MO_class.t -> t + +val double_of_singles : t -> t -> t + +val create_double : hole1:MO_class.t -> particle1:MO_class.t -> + hole2:MO_class.t -> particle2:MO_class.t -> t + +val to_string : t -> string diff --git a/ocaml/Gamess.ml b/ocaml/Gamess.ml new file mode 100644 index 00000000..e0f07957 --- /dev/null +++ b/ocaml/Gamess.ml @@ -0,0 +1,457 @@ +(** CONTRL *) +type scftyp_t = RHF | ROHF | MCSCF | NONE +let string_of_scftyp = function +| RHF -> "RHF" +| ROHF -> "ROHF" +| MCSCF -> "MCSCF" +| NONE -> "NONE" + +type contrl = +{ scftyp: scftyp_t ; + maxit: int; + ispher: int; + icharg: int; + mult: int; + mplevl: int; +} + +let string_of_contrl c = + Printf.sprintf " $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=%s CITYP=NONE + MAXIT=%d + ISPHER=%d + MULT=%d + ICHARG=%d + MPLEVL=%d + $END" + (string_of_scftyp c.scftyp) + c.maxit c.ispher c.mult c.icharg c.mplevl + +let make_contrl ?(maxit=100) ?(ispher=1) ?(mplevl=0) ~mult ~charge scftyp = + { scftyp ; maxit ; ispher ; mult ; icharg=charge ; mplevl } + + +(** Vec *) +type vec_t = +| Canonical of string +| Natural of string + +let read_mos guide filename = + let text = + let ic = open_in filename in + let n = in_channel_length ic in + let s = Bytes.create n in + really_input ic s 0 n; + close_in ic; + s + in + + let re_vec = + Str.regexp " \\$VEC *\n" + and re_natural = + Str.regexp guide + and re_end = + Str.regexp " \\$END *\n" + and re_eol = + Str.regexp "\n" + in + let i = + Str.search_forward re_natural text 0 + in + let start = + Str.search_forward re_vec text i + in + let i = + Str.search_forward re_end text start + in + let finish = + Str.search_forward re_eol text i + in + String.sub text start (finish-start) + +let read_until_found f tries = + let result = + List.fold_left (fun accu x -> + match accu with + | Some mos -> Some mos + | None -> + begin + try + Some (read_mos x f) + with Caml.Not_found -> + None + end + ) None tries + in + match result with + | Some mos -> mos + | None -> raise Caml.Not_found + +let read_natural_mos f = + let tries = [ + "--- NATURAL ORBITALS OF MCSCF ---" ; + "MP2 NATURAL ORBITALS" ] + in + read_until_found f tries + +let read_canonical_mos f = + let tries = [ + "--- OPTIMIZED MCSCF MO-S ---" ; + "--- CLOSED SHELL ORBITALS ---" ; + "--- OPEN SHELL ORBITALS ---" + ] + in + read_until_found f tries + +let string_of_vec = function +| Natural filename -> read_natural_mos filename +| Canonical filename -> read_canonical_mos filename + +(** GUESS *) +type guess_t = +| Huckel +| Hcore +| Canonical of (int*string) +| Natural of (int*string) + +let guess_of_string s = + match String.lowercase s with + | "huckel" -> Huckel + | "hcore" -> Hcore + | _ -> raise (Invalid_argument "Bad MO guess") + +let string_of_guess g = + [ + " $GUESS\n" ; " GUESS=" ; + begin + match g with + | Hcore -> "HCORE\n" + | Huckel -> "HUCKEL\n" + | Canonical (norb,_) | Natural (norb,_) -> Printf.sprintf "MOREAD\n NORB=%d\n" norb + end + ; " $END" ; + match g with + | Hcore + | Huckel -> "" + | Natural (_,filename) -> "\n\n"^(string_of_vec (Natural filename)) + | Canonical (_,filename) ->"\n\n"^(string_of_vec (Canonical filename)) + ] |> String.concat "" + + +(** BASIS *) +let string_of_basis = + Printf.sprintf " $BASIS + GBASIS=%s + $END" + + +(** DATA *) +type coord_t = +| Atom of Element.t +| Diatomic_homo of (Element.t*float) +| Diatomic of (Element.t*Element.t*float) +| Xyz of (Element.t*float*float*float) list + + +type data_t = +{ sym: Sym.t ; + title: string; + xyz: string; + nucl_charge: int; +} + +let data_of_atom ele = + let atom = + Element.to_string ele + in + let charge = + Element.to_charge ele + |> Charge.to_int + in + { sym=Sym.D4h ; + title=Printf.sprintf "%s" atom ; + xyz=Printf.sprintf "%s %d.0 0. 0. 0." atom charge ; + nucl_charge = charge + } + +let data_of_diatomic_homo ele r = + assert (r > 0.); + let atom = + Element.to_string ele + in + let charge = + Element.to_charge ele + |> Charge.to_int + in + { sym=Sym.D4h ; + title=Printf.sprintf "%s2" atom ; + xyz=Printf.sprintf "%s %d.0 0. 0. %f" atom charge (-.r *. 0.5) ; + nucl_charge = 2*charge + } + +let data_of_diatomic ele1 ele2 r = + assert (r > 0.); + let atom1, atom2 = + Element.to_string ele1, + Element.to_string ele2 + in + let charge1, charge2 = + Charge.to_int @@ Element.to_charge ele1, + Charge.to_int @@ Element.to_charge ele2 + in + { sym=Sym.C4v ; + title=Printf.sprintf "%s%s" atom1 atom2 ; + xyz=Printf.sprintf "%s %d.0 0. 0. 0.\n%s %d.0 0. 0. %f" + atom1 charge1 atom2 charge2 r ; + nucl_charge = charge1 + charge2 + } + +let data_of_xyz l = + { sym = Sym.C1 ; + title = "..." ; + xyz = String.concat "\n" ( + List.map (fun (e,x,y,z) -> Printf.sprintf "%s %f %f %f %f" + (Element.to_string e) (Element.to_charge e) + x y z) l ) ; + nucl_charge = List.fold_left (fun accu (e,_,_,_) -> + accu + (int_of_float @@ Element.to_charge e) ) 0 l + } + +let make_data = function +| Atom ele -> data_of_atom ele +| Diatomic_homo (ele,r) -> data_of_diatomic_homo ele r +| Diatomic (ele1,ele2,r) -> data_of_diatomic ele1 ele2 r +| Xyz l -> data_of_xyz l + +let string_of_data d = + String.concat "\n" [ " $DATA" ; + d.title ; + Sym.to_data d.sym ; + ] ^ d.xyz ^ "\n $END" + + +(** GUGDM *) +type gugdm2_t = int + +let string_of_gugdm2 = function +| 1 -> "" +| i when i<1 -> raise (Invalid_argument "Nstates must be > 0") +| i -> + let s = + Array.make i "1." + |> Array.to_list + |> String.concat "," + in + Printf.sprintf " + $GUGDM2 + WSTATE(1)=%s + $END +" s + + +type gugdia_t = +{ nstate : int ; + itermx : int ; +} + +let string_of_gugdia g = + Printf.sprintf " + $GUGDIA + PRTTOL=0.0001 + NSTATE=%d + ITERMX=%d + $END +" g.nstate g.itermx + + +let make_gugdia ?(itermx=500) nstate = + assert (nstate > 0); + assert (itermx > 1); + { nstate ; itermx } + + +(** MCSCF *) +type mcscf_t = FULLNR | SOSCF | FOCAS + +let string_of_mcscf m = + " $MCSCF\n" ^ + begin + match m with + | FOCAS -> " FOCAS=.T. SOSCF=.F. FULLNR=.F." + | SOSCF -> " FOCAS=.F. SOSCF=.T. FULLNR=.F." + | FULLNR -> " FOCAS=.F. SOSCF=.F. FULLNR=.T." + end ^ " + CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. + MAXIT=1000 + $END" + + +type drt_t = +{ nmcc: int ; + ndoc: int ; + nalp: int ; + nval: int ; + istsym: int; +} + + +let make_drt ?(istsym=1) n_elec_alpha n_elec_beta n_e n_act = + let n_elec_tot = + n_elec_alpha + n_elec_beta + in + let nmcc = + (n_elec_tot - n_e)/2 + in + let ndoc = + n_elec_beta - nmcc + in + let nalp = + (n_elec_alpha - nmcc - ndoc) + in + let nval = + n_act - ndoc - nalp + in + { nmcc ; ndoc ; nalp ; nval ; istsym } + +let string_of_drt drt sym = + Printf.sprintf " $DRT + NMCC=%d + NDOC=%d + NALP=%d + NVAL=%d + NEXT=0 + ISTSYM=%d + FORS=.TRUE. + GROUP=C1 + MXNINT= 600000 + NPRT=2 + $END" + drt.nmcc drt.ndoc drt.nalp drt.nval drt.istsym + +(** MP2 *) +let string_of_mp2 = " $MP2 + MP2PRP=.TRUE. + $END" + + +(** Computation *) +type computation = HF | MP2 | CAS of (int*int) + +type system = +{ mult: int ; charge: int ; basis: string ; coord: coord_t } + +let n_elec system = + let data = + make_data system.coord + in + data.nucl_charge - system.charge + +let n_elec_alpha_beta system = + let n = + n_elec system + and m = + system.mult + in + let alpha = + (n+m-1)/2 + in + let beta = + n - alpha + in + (alpha, beta) + + +let create_single_det_input ~mp2 ~guess ?(vecfile="") s = + let scftyp = + match s.mult with + | 1 -> RHF + | _ -> ROHF + and mult = s.mult + and charge = s.charge + and n_elec_alpha, _ = + n_elec_alpha_beta s + and mplevl = + if mp2 then 2 else 0 + in + [ + make_contrl ~mult ~charge ~mplevl scftyp + |> string_of_contrl + ; + begin + match vecfile with + | "" -> string_of_guess guess + | vecfile -> string_of_guess (Canonical (n_elec_alpha, vecfile)) + end + ; + string_of_basis s.basis + ; + if mp2 then + string_of_mp2 + else + "" + ; + make_data s.coord + |> string_of_data + ] |> String.concat "\n\n" + + +let create_hf_input ~guess = + create_single_det_input ~mp2:false ~guess + +let create_mp2_input ~guess = + create_single_det_input ~mp2:true ~guess + + +let create_cas_input ?(vecfile="") ~guess ~nstate s n_e n_a = + let scftyp = MCSCF + and mult = s.mult + and charge = s.charge + in + let n_elec_alpha, n_elec_beta = + n_elec_alpha_beta s + in + let drt = + make_drt n_elec_alpha n_elec_beta n_e n_a + in + let data = + make_data s.coord + in + [ + make_contrl ~mult ~charge scftyp + |> string_of_contrl + ; + begin + match vecfile with + | "" -> string_of_guess guess + | vecfile -> + let norb = + drt.nmcc + drt.ndoc + drt.nval + drt.nalp + in + try + string_of_guess (Natural (norb, vecfile)) + with Caml.Not_found -> + string_of_guess (Canonical (norb, vecfile)) + end + ; + string_of_basis s.basis + ; + string_of_mcscf FULLNR + ; + string_of_drt drt data.sym + ; + make_gugdia nstate + |> string_of_gugdia + ; + string_of_gugdm2 nstate + ; + string_of_data data + ] |> String.concat "\n\n" + + +let create_input ?(vecfile="") ?(guess=Huckel) ~system ~nstate = function +| HF -> create_hf_input ~vecfile ~guess system +| MP2 -> create_mp2_input ~vecfile ~guess system +| CAS (n_e,n_a) -> create_cas_input ~vecfile ~nstate ~guess system n_e n_a + + diff --git a/ocaml/GaussianPrimitive.ml b/ocaml/GaussianPrimitive.ml new file mode 100644 index 00000000..0b5e910c --- /dev/null +++ b/ocaml/GaussianPrimitive.ml @@ -0,0 +1,17 @@ +open Qptypes +open Core + +type t = +{ sym : Symmetry.t ; + expo : AO_expo.t ; +} [@@deriving sexp] + +let to_string p = + let { sym = s ; expo = e } = p in + Printf.sprintf "(%s, %22e)" + (Symmetry.to_string s) + (AO_expo.to_float e) + + +let of_sym_expo s e = + { sym=s ; expo=e} diff --git a/ocaml/Generic_input_of_rst.ml b/ocaml/Generic_input_of_rst.ml new file mode 100644 index 00000000..cd2607b6 --- /dev/null +++ b/ocaml/Generic_input_of_rst.ml @@ -0,0 +1,60 @@ +open Core;; +open Qptypes;; + + +let fail_msg str (ex,range) = + let msg = match ex with + | Failure msg -> msg + | _ -> raise ex + in + let range = match range with + | Sexp.Annotated.Atom (range,_) -> range + | Sexp.Annotated.List (range,_,_) -> range + in + let open Sexp.Annotated in + let start_pos = range.start_pos.offset + and end_pos = range.end_pos.offset + in + let pre = String.sub ~pos:0 ~len:start_pos str + and mid = String.sub ~pos:start_pos ~len:(end_pos-start_pos) str + and post = String.sub ~pos:(end_pos) + ~len:((String.length str)-(end_pos)) str + in + let str = Printf.sprintf "%s ## %s ## %s" pre mid post + in + let str = String.tr str ~target:'(' ~replacement:' ' + |> String.split ~on:')' + |> List.map ~f:String.strip + |> List.filter ~f:(fun x -> + match String.substr_index x ~pos:0 ~pattern:"##" with + | None -> false + | Some _ -> true + ) + |> String.concat ~sep:"\n" + in + Printf.eprintf "Error: (%s)\n\n %s\n\n" msg str; +;; + + +let evaluate_sexp t_of_sexp s = + let sexp = ("("^s^")") in + match ( Sexp.of_string_conv sexp t_of_sexp ) with + | `Result r -> Some r + | `Error ex -> ( fail_msg sexp ex; None) +;; + +let of_rst t_of_sexp s = + Rst_string.to_string s + |> String.split ~on:'\n' + |> List.filter ~f:(fun line -> + String.contains line '=') + |> List.map ~f:(fun line -> + "("^( + String.tr line ~target:'=' ~replacement:' ' + )^")" ) + |> String.concat + |> evaluate_sexp t_of_sexp +;; + + + diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml new file mode 100644 index 00000000..8a43333a --- /dev/null +++ b/ocaml/Gto.ml @@ -0,0 +1,125 @@ +open Qptypes +open Sexplib.Std + +exception GTO_Read_Failure of string +exception End_Of_Basis + +type fmt = +| Gamess +| Gaussian + +type t = +{ sym : Symmetry.t ; + lc : ((GaussianPrimitive.t * AO_coef.t) list) +} [@@deriving sexp] + + +let of_prim_coef_list pc = + let (p,c) = List.hd pc in + let sym = p.GaussianPrimitive.sym in + let rec check = function + | [] -> `OK + | (p,c)::tl -> + if p.GaussianPrimitive.sym <> sym then + `Failed + else + check tl + in + match check pc with + | `Failed -> raise (Failure "Failed in of_prim_coef_list") + | `OK -> + { sym = sym ; + lc = pc + } + + + +let read_one in_channel = + (* Fetch number of lines to read on first line *) + let buffer = + try input_line in_channel with + | End_of_file -> raise End_Of_Basis + in + if ( (String_ext.strip buffer) = "" ) then + raise End_Of_Basis; + let sym_str = String.sub buffer 0 2 in + let n_str = String.sub buffer 2 ((String.length buffer)-2) in + let sym = Symmetry.of_string (String_ext.strip sym_str) in + let n = int_of_string (String_ext.strip n_str) in + (* Read all the primitives *) + let rec read_lines result = function + | 0 -> result + | i -> + begin + let line_buffer = input_line in_channel in + let buffer = line_buffer + |> String_ext.split ~on:' ' + |> List.filter (fun x -> x <> "") + in + match buffer with + | [ j ; expo ; coef ] -> + begin + let coef = + Str.global_replace (Str.regexp "D") "e" coef + in + let p = + GaussianPrimitive.of_sym_expo sym + (AO_expo.of_float (float_of_string expo) ) + and c = AO_coef.of_float (float_of_string coef) in + read_lines ( (p,c)::result) (i-1) + end + | _ -> raise (GTO_Read_Failure line_buffer) + end + in read_lines [] n + |> List.rev + |> of_prim_coef_list + + + +(** Write the GTO in Gamess format *) +let to_string_gamess { sym = sym ; lc = lc } = + let result = + Printf.sprintf "%s %3d" (Symmetry.to_string sym) (List.length lc) + in + let rec do_work accu i = function + | [] -> List.rev accu + | (p,c)::tail -> + let p = AO_expo.to_float p.GaussianPrimitive.expo + and c = AO_coef.to_float c + in + let result = + Printf.sprintf "%3d %16f %16f" i p c + in + do_work (result::accu) (i+1) tail + in + (do_work [result] 1 lc) + |> String.concat "\n" + + +(** Write the GTO in Gaussian format *) +let to_string_gaussian { sym = sym ; lc = lc } = + let result = + Printf.sprintf "%s %3d 1.00" (Symmetry.to_string sym) (List.length lc) + in + let rec do_work accu i = function + | [] -> List.rev accu + | (p,c)::tail -> + let p = AO_expo.to_float p.GaussianPrimitive.expo + and c = AO_coef.to_float c + in + let result = + Printf.sprintf "%15.7f %15.7f" p c + in + do_work (result::accu) (i+1) tail + in + (do_work [result] 1 lc) + |> String.concat "\n" + + +(** Transform the gto to a string *) +let to_string ?(fmt=Gamess) = + match fmt with + | Gamess -> to_string_gamess + | Gaussian -> to_string_gaussian + + diff --git a/ocaml/Gto.mli b/ocaml/Gto.mli new file mode 100644 index 00000000..91534ebe --- /dev/null +++ b/ocaml/Gto.mli @@ -0,0 +1,20 @@ +exception GTO_Read_Failure of string +exception End_Of_Basis +type fmt = +| Gamess +| Gaussian + +type t = + { sym : Symmetry.t ; + lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list; + } [@@deriving sexp] + +(** Create from a list of GaussianPrimitive.t * Qptypes.AO_coef.t *) +val of_prim_coef_list : + (GaussianPrimitive.t * Qptypes.AO_coef.t) list -> t + +(** Read from a file *) +val read_one : in_channel -> t + +(** Convert to string for printing *) +val to_string : ?fmt:fmt -> t -> string diff --git a/ocaml/Id.ml b/ocaml/Id.ml new file mode 100644 index 00000000..e744db12 --- /dev/null +++ b/ocaml/Id.ml @@ -0,0 +1,29 @@ +module Id = struct + type t = int + + let of_int x = + assert (x>0); x + + let to_int x = x + + let of_string x = + int_of_string x + |> of_int + + let to_string x = + string_of_int x + + let increment x = x + 1 + let decrement x = x - 1 + + let compare = compare +end + +module Task = struct + include Id +end + +module Client = struct + include Id +end + diff --git a/ocaml/Id.mli b/ocaml/Id.mli new file mode 100644 index 00000000..02d1efca --- /dev/null +++ b/ocaml/Id.mli @@ -0,0 +1,23 @@ +module Id : + sig + type t + val of_int : int -> t + val to_int : t -> int + val of_string : string -> t + val to_string : t -> string + val increment : t -> t + val decrement : t -> t + val compare : t -> t -> int + end + + +module Task : + sig + include (module type of Id) + end + + +module Client : + sig + include (module type of Id) + end diff --git a/ocaml/Input.ml b/ocaml/Input.ml new file mode 100644 index 00000000..65155f7c --- /dev/null +++ b/ocaml/Input.ml @@ -0,0 +1,11 @@ +open Qputils;; +open Qptypes;; +open Core;; + +include Input_ao_basis;; +include Input_bitmasks;; +include Input_determinants_by_hand;; +include Input_electrons;; +include Input_mo_basis;; +include Input_nuclei_by_hand;; +include Input_auto_generated;; diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml new file mode 100644 index 00000000..0b339654 --- /dev/null +++ b/ocaml/Input_ao_basis.ml @@ -0,0 +1,468 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Ao_basis : sig + type t = + { ao_basis : AO_basis_name.t; + ao_num : AO_number.t ; + ao_prim_num : AO_prim_number.t array; + ao_prim_num_max : AO_prim_number.t; + ao_nucl : Nucl_number.t array; + ao_power : Symmetry.Xyz.t array; + ao_coef : AO_coef.t array; + ao_expo : AO_expo.t array; + ao_cartesian : bool; + } [@@deriving sexp] + ;; + val read : unit -> t option + val to_string : t -> string + val to_basis : t -> Basis.t + val reorder : t -> t + val ordering : t -> int array + val write : t -> unit + val to_md5 : t -> MD5.t + val to_rst : t -> Rst_string.t +end = struct + type t = + { ao_basis : AO_basis_name.t; + ao_num : AO_number.t ; + ao_prim_num : AO_prim_number.t array; + ao_prim_num_max : AO_prim_number.t; + ao_nucl : Nucl_number.t array; + ao_power : Symmetry.Xyz.t array; + ao_coef : AO_coef.t array; + ao_expo : AO_expo.t array; + ao_cartesian : bool; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "ao_basis";; + + let read_ao_basis () = + Ezfio.get_ao_basis_ao_basis () + |> AO_basis_name.of_string + ;; + + let read_ao_num () = + Ezfio.get_ao_basis_ao_num () + |> AO_number.of_int + ;; + + let read_ao_prim_num () = + Ezfio.get_ao_basis_ao_prim_num () + |> Ezfio.flattened_ezfio + |> Array.map ~f:AO_prim_number.of_int + ;; + + let read_ao_prim_num_max () = + Ezfio.get_ao_basis_ao_prim_num () + |> Ezfio.flattened_ezfio + |> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0 + |> AO_prim_number.of_int + ;; + + let read_ao_nucl () = + let nmax = Nucl_number.get_max () in + Ezfio.get_ao_basis_ao_nucl () + |> Ezfio.flattened_ezfio + |> Array.map ~f:(fun x-> Nucl_number.of_int ~max:nmax x) + ;; + + let read_ao_power () = + let x = Ezfio.get_ao_basis_ao_power () in + let dim = x.Ezfio.dim.(0) in + let data = Ezfio.flattened_ezfio x in + let result = Array.init dim ~f:(fun x -> "") in + for i=1 to dim + do + if (data.(i-1) > 0) then + result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1)); + if (data.(dim+i-1) > 0) then + result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1)); + if (data.(2*dim+i-1) > 0) then + result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1)); + done; + Array.map ~f:Symmetry.Xyz.of_string result + ;; + + let read_ao_coef () = + Ezfio.get_ao_basis_ao_coef () + |> Ezfio.flattened_ezfio + |> Array.map ~f:AO_coef.of_float + ;; + + let read_ao_expo () = + Ezfio.get_ao_basis_ao_expo () + |> Ezfio.flattened_ezfio + |> Array.map ~f:AO_expo.of_float + ;; + + let read_ao_cartesian () = + if not (Ezfio.has_ao_basis_ao_cartesian ()) then + get_default "ao_cartesian" + |> Bool.of_string + |> Ezfio.set_ao_basis_ao_cartesian + ; + Ezfio.get_ao_basis_ao_cartesian () + ;; + + let to_long_basis b = + let ao_num = AO_number.to_int b.ao_num in + let gto_array = Array.init (AO_number.to_int b.ao_num) + ~f:(fun i -> + let s = Symmetry.Xyz.to_symmetry b.ao_power.(i) in + let ao_prim_num = AO_prim_number.to_int b.ao_prim_num.(i) in + let prims = List.init ao_prim_num ~f:(fun j -> + let prim = { GaussianPrimitive.sym = s ; + GaussianPrimitive.expo = b.ao_expo.(ao_num*j+i) + } + in + let coef = b.ao_coef.(ao_num*j+i) in + (prim,coef) + ) in + Gto.of_prim_coef_list prims + ) + in + let rec do_work accu sym gto nucl = + match (sym, gto, nucl) with + | (s::srest, g::grest, n::nrest) -> + do_work ((s,g,n)::accu) srest grest nrest + | ([],[],[]) -> List.rev accu + | _ -> assert false + in + do_work [] + (Array.to_list b.ao_power) + (Array.to_list gto_array) + (Array.to_list b.ao_nucl) + ;; + let to_basis b = + to_long_basis b + |> Long_basis.to_basis + ;; + + let to_md5 b = + let short_basis = to_basis b in + Basis.to_md5 short_basis + ;; + + + + let write_md5 b = + to_md5 b + |> MD5.to_string + |> Ezfio.set_ao_basis_ao_md5 + ;; + + let write_ao_basis name = + AO_basis_name.to_string name + |> Ezfio.set_ao_basis_ao_basis + ;; + + let write b = + let { ao_basis ; + ao_num ; + ao_prim_num ; + ao_prim_num_max ; + ao_nucl ; + ao_power ; + ao_coef ; + ao_expo ; + ao_cartesian ; + } = b + in + write_md5 b ; + write_ao_basis ao_basis; + let ao_num = AO_number.to_int ao_num + and ao_prim_num_max = AO_prim_number.to_int ao_prim_num_max + in + let ao_prim_num = + Array.to_list ao_prim_num + |> List.map ~f:AO_prim_number.to_int + in + Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; + + let ao_nucl = + Array.to_list ao_nucl + |> List.map ~f:Nucl_number.to_int + in + Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; + + let ao_power = + let l = Array.to_list ao_power in + List.concat [ + (List.map ~f:(fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ; + (List.map ~f:(fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ; + (List.map ~f:(fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ] + in + Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; + + Ezfio.set_ao_basis_ao_cartesian(ao_cartesian); + + let ao_coef = + Array.to_list ao_coef + |> List.map ~f:AO_coef.to_float + in + Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; + + let ao_expo = + Array.to_list ao_expo + |> List.map ~f:AO_expo.to_float + in + Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; + + + ;; + + + let read () = + if (Ezfio.has_ao_basis_ao_basis ()) then + begin + let result = + { ao_basis = read_ao_basis (); + ao_num = read_ao_num () ; + ao_prim_num = read_ao_prim_num (); + ao_prim_num_max = read_ao_prim_num_max (); + ao_nucl = read_ao_nucl (); + ao_power = read_ao_power (); + ao_coef = read_ao_coef () ; + ao_expo = read_ao_expo () ; + ao_cartesian = read_ao_cartesian () ; + } + in + to_md5 result + |> MD5.to_string + |> Ezfio.set_ao_basis_ao_md5 ; + Some result + end + else + None + ;; + + + let ordering b = + let ordered_basis = + to_basis b + |> Long_basis.of_basis + |> Array.of_list + and unordered_basis = + to_long_basis b + |> Array.of_list + in + let find x a = + let rec find x a i = + if i = Array.length a then + find2 x a 0 + else + if a.(i) = Some x then + (a.(i) <- None ; i) + else + find x a (i+1) + and find2 (s,g,n) a i = + if i = Array.length a then -1 + else + match a.(i) with + | None -> find2 (s,g,n) a (i+1) + | Some (s', g', n') -> + if s <> s' || n <> n' then find2 (s,g,n) a (i+1) + else + let lc = List.map ~f:(fun (prim, _) -> prim) g.Gto.lc + and lc' = List.map ~f:(fun (prim, _) -> prim) g'.Gto.lc + in + if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) + in + find x a 0 + in + let search_array = Array.map ~f:(fun i -> Some i) unordered_basis in + Array.map ~f:(fun x -> find x search_array) ordered_basis + ;; + + + let of_long_basis long_basis name ao_cartesian = + let ao_num = List.length long_basis |> AO_number.of_int in + let ao_prim_num = + List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc + |> AO_prim_number.of_int ) + |> Array.of_list + and ao_nucl = + List.map long_basis ~f:(fun (_,_,n) -> n) + |> Array.of_list + and ao_power = + List.map ~f:(fun (x,_,_) -> x) long_basis + |> Array.of_list + in + let ao_prim_num_max = Array.fold ~init:0 ~f:(fun s x -> + if AO_prim_number.to_int x > s then AO_prim_number.to_int x else s) + ao_prim_num + |> AO_prim_number.of_int + in + + let gtos = + List.map long_basis ~f:(fun (_,x,_) -> x) + in + let create_expo_coef ec = + let coefs = + begin match ec with + | `Coefs -> List.map gtos ~f:(fun x-> + List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) ) + | `Expos -> List.map gtos ~f:(fun x-> + List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float + prim.GaussianPrimitive.expo) ) + end + in + let rec get_n n accu = function + | [] -> List.rev accu + | h::tail -> + let y = + begin match List.nth h n with + | Some x -> x + | None -> 0. + end + in + get_n n (y::accu) tail + in + let rec build accu = function + | n when n=(AO_prim_number.to_int ao_prim_num_max) -> accu + | n -> build ( accu @ (get_n n [] coefs) ) (n+1) + in + build [] 0 + in + + let ao_coef = create_expo_coef `Coefs + |> Array.of_list + |> Array.map ~f:AO_coef.of_float + and ao_expo = create_expo_coef `Expos + |> Array.of_list + |> Array.map ~f:AO_expo.of_float + in + { ao_basis = name ; + ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ; + ao_power ; ao_coef ; ao_expo ; ao_cartesian } + ;; + + let reorder b = + let order = ordering b in + let f a = Array.init (Array.length a) ~f:(fun i -> a.(order.(i))) in + let ao_prim_num_max = AO_prim_number.to_int b.ao_prim_num_max + and ao_num = AO_number.to_int b.ao_num in + let ao_coef = + Array.init ao_prim_num_max ~f:(fun i -> + f @@ Array.init ao_num ~f:(fun j -> b.ao_coef.(i*ao_num + j) ) + ) |> Array.to_list |> Array.concat + in + let ao_expo = + Array.init ao_prim_num_max ~f:(fun i -> + f @@ Array.init ao_num ~f:(fun j -> b.ao_expo.(i*ao_num + j) ) + ) |> Array.to_list |> Array.concat + in + { b with + ao_prim_num = f b.ao_prim_num ; + ao_nucl = f b.ao_nucl ; + ao_power = f b.ao_power ; + ao_coef ; + ao_expo ; + } + ;; + + + + let to_rst b = + let print_sym = + let l = List.init (Array.length b.ao_power) ~f:( + fun i -> ( (i+1),b.ao_nucl.(i),b.ao_power.(i) ) ) + in + let rec do_work = function + | [] -> [] + | (i,n,x)::tail -> + (Printf.sprintf " %5d %6d %-8s\n" i (Nucl_number.to_int n) + (Symmetry.Xyz.to_string x) + )::(do_work tail) + in do_work l + |> String.concat + in + + let short_basis = to_basis b in + Printf.sprintf " +Name of the AO basis :: + + ao_basis = %s + +Cartesian coordinates (6d,10f,...) :: + + ao_cartesian = %s + +Basis set (read-only) :: + +%s + + +======= ========= =========== + Basis Nucleus Symmetries +======= ========= =========== +%s +======= ========= =========== + +" (AO_basis_name.to_string b.ao_basis) + (Bool.to_string b.ao_cartesian) + (Basis.to_string short_basis + |> String.split ~on:'\n' + |> List.map ~f:(fun x-> " "^x) + |> String.concat ~sep:"\n" + ) print_sym + + |> Rst_string.of_string + ;; + + let read_rst s = + let s = Rst_string.to_string s + |> String.split ~on:'\n' + in + let rec extract_basis = function + | [] -> failwith "Error in basis set" + | line :: tail -> + let line = String.strip line in + if line = "Basis set (read-only) ::" then + String.concat tail ~sep:"\n" + else + extract_basis tail + in + extract_basis s + ;; + + let to_string b = + Printf.sprintf " +ao_basis = %s +ao_num = %s +ao_prim_num = %s +ao_prim_num_max = %s +ao_nucl = %s +ao_power = %s +ao_coef = %s +ao_expo = %s +ao_cartesian = %s +md5 = %s +" + (AO_basis_name.to_string b.ao_basis) + (AO_number.to_string b.ao_num) + (b.ao_prim_num |> Array.to_list |> List.map + ~f:(AO_prim_number.to_string) |> String.concat ~sep:", " ) + (AO_prim_number.to_string b.ao_prim_num_max) + (b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |> + String.concat ~sep:", ") + (b.ao_power |> Array.to_list |> List.map ~f:(fun x-> + "("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ") + (b.ao_coef |> Array.to_list |> List.map ~f:AO_coef.to_string + |> String.concat ~sep:", ") + (b.ao_expo |> Array.to_list |> List.map ~f:AO_expo.to_string + |> String.concat ~sep:", ") + (b.ao_cartesian |> Bool.to_string) + (to_md5 b |> MD5.to_string ) + + ;; +end + diff --git a/ocaml/Input_bi_integrals.ml b/ocaml/Input_bi_integrals.ml new file mode 100644 index 00000000..40605572 --- /dev/null +++ b/ocaml/Input_bi_integrals.ml @@ -0,0 +1,228 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Bielec_integrals : sig + type t = + { read_ao_integrals : bool; + read_mo_integrals : bool; + write_ao_integrals : bool; + write_mo_integrals : bool; + threshold_ao : Threshold.t; + threshold_mo : Threshold.t; + direct : bool; + } [@@deriving sexp] + ;; + val read : unit -> t option + val write : t -> unit + val to_string : t -> string + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option +end = struct + type t = + { read_ao_integrals : bool; + read_mo_integrals : bool; + write_ao_integrals : bool; + write_mo_integrals : bool; + threshold_ao : Threshold.t; + threshold_mo : Threshold.t; + direct : bool; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "bielec_integrals";; + + let read_read_ao_integrals () = + if not (Ezfio.has_bielec_integrals_read_ao_integrals ()) then + get_default "read_ao_integrals" + |> Bool.of_string + |> Ezfio.set_bielec_integrals_read_ao_integrals + ; + Ezfio.get_bielec_integrals_read_ao_integrals () + ;; + + let write_read_ao_integrals = + Ezfio.set_bielec_integrals_read_ao_integrals + ;; + + + let read_read_mo_integrals () = + if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then + get_default "read_mo_integrals" + |> Bool.of_string + |> Ezfio.set_bielec_integrals_read_mo_integrals + ; + Ezfio.get_bielec_integrals_read_mo_integrals () + ;; + + let write_read_mo_integrals = + Ezfio.set_bielec_integrals_read_mo_integrals + ;; + + + let read_write_ao_integrals () = + if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then + get_default "write_ao_integrals" + |> Bool.of_string + |> Ezfio.set_bielec_integrals_write_ao_integrals + ; + Ezfio.get_bielec_integrals_write_ao_integrals () + ;; + + let write_write_ao_integrals = + Ezfio.set_bielec_integrals_write_ao_integrals + ;; + + + let read_write_mo_integrals () = + if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then + get_default "write_mo_integrals" + |> Bool.of_string + |> Ezfio.set_bielec_integrals_write_mo_integrals + ; + Ezfio.get_bielec_integrals_write_mo_integrals () + ;; + + let write_write_mo_integrals = + Ezfio.set_bielec_integrals_write_mo_integrals + ;; + + + let read_direct () = + if not (Ezfio.has_bielec_integrals_direct ()) then + get_default "direct" + |> Bool.of_string + |> Ezfio.set_bielec_integrals_direct + ; + Ezfio.get_bielec_integrals_direct () + ;; + + let write_direct = + Ezfio.set_bielec_integrals_direct + ;; + + + let read_threshold_ao () = + if not (Ezfio.has_bielec_integrals_threshold_ao ()) then + get_default "threshold_ao" + |> Float.of_string + |> Ezfio.set_bielec_integrals_threshold_ao + ; + Ezfio.get_bielec_integrals_threshold_ao () + |> Threshold.of_float + ;; + + let write_threshold_ao t = + Threshold.to_float t + |> Ezfio.set_bielec_integrals_threshold_ao + ;; + + + let read_threshold_mo () = + if not (Ezfio.has_bielec_integrals_threshold_mo ()) then + get_default "threshold_mo" + |> Float.of_string + |> Ezfio.set_bielec_integrals_threshold_mo + ; + Ezfio.get_bielec_integrals_threshold_mo () + |> Threshold.of_float + ;; + + let write_threshold_mo t = + Threshold.to_float t + |> Ezfio.set_bielec_integrals_threshold_mo + ;; + + + let read ()= + let result = + { read_ao_integrals = read_read_ao_integrals(); + read_mo_integrals = read_read_mo_integrals () ; + write_ao_integrals = read_write_ao_integrals (); + write_mo_integrals = read_write_mo_integrals (); + threshold_ao = read_threshold_ao (); + threshold_mo = read_threshold_mo (); + direct = read_direct () ; + } in + if (result.read_ao_integrals && + result.write_ao_integrals) then + failwith "Read and Write AO integrals are both true."; + if (result.read_mo_integrals && + result.write_mo_integrals) then + failwith "Read and Write MO integrals are both true."; + Some result + ;; + + let write b = + if (b.read_ao_integrals && + b.write_ao_integrals) then + failwith "Read and Write AO integrals are both true."; + if (b.read_mo_integrals && + b.write_mo_integrals) then + failwith "Read and Write MO integrals are both true."; + write_read_ao_integrals b.read_ao_integrals; + write_read_mo_integrals b.read_mo_integrals; + write_write_ao_integrals b.write_ao_integrals ; + write_write_mo_integrals b.write_mo_integrals ; + write_threshold_ao b.threshold_ao; + write_threshold_mo b.threshold_mo; + write_direct b.direct; + ;; + + let to_string b = + Printf.sprintf " +read_ao_integrals = %s +read_mo_integrals = %s +write_ao_integrals = %s +write_mo_integrals = %s +threshold_ao = %s +threshold_mo = %s +direct = %s +" + (Bool.to_string b.read_ao_integrals) + (Bool.to_string b.read_mo_integrals) + (Bool.to_string b.write_ao_integrals) + (Bool.to_string b.write_mo_integrals) + (Threshold.to_string b.threshold_ao) + (Threshold.to_string b.threshold_mo) + (Bool.to_string b.direct) + ;; + + let to_rst b = + Printf.sprintf " +Read AO/MO integrals from disk :: + + read_ao_integrals = %s + read_mo_integrals = %s + +Write AO/MO integrals to disk :: + + write_ao_integrals = %s + write_mo_integrals = %s + +Thresholds on integrals :: + + threshold_ao = %s + threshold_mo = %s + +Direct calculation of integrals :: + + direct = %s + +" + (Bool.to_string b.read_ao_integrals) + (Bool.to_string b.read_mo_integrals) + (Bool.to_string b.write_ao_integrals) + (Bool.to_string b.write_mo_integrals) + (Threshold.to_string b.threshold_ao) + (Threshold.to_string b.threshold_mo) + (Bool.to_string b.direct) + |> Rst_string.of_string + ;; + + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; + +end + + diff --git a/ocaml/Input_bitmasks.ml b/ocaml/Input_bitmasks.ml new file mode 100644 index 00000000..f7ecbf2a --- /dev/null +++ b/ocaml/Input_bitmasks.ml @@ -0,0 +1,158 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Bitmasks : sig + type t = + { n_int : N_int_number.t; + bit_kind : Bit_kind.t; + n_mask_gen : Bitmask_number.t; + generators : int64 array; + n_mask_cas : Bitmask_number.t; + cas : int64 array; + } [@@deriving sexp] + ;; + val read : unit -> t option + val to_string : t -> string +end = struct + type t = + { n_int : N_int_number.t; + bit_kind : Bit_kind.t; + n_mask_gen : Bitmask_number.t; + generators : int64 array; + n_mask_cas : Bitmask_number.t; + cas : int64 array; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "bitmasks";; + + let read_n_int () = + if not (Ezfio.has_bitmasks_n_int()) then + Ezfio.get_mo_basis_mo_num () + |> Bitlist.n_int_of_mo_num + |> N_int_number.to_int + |> Ezfio.set_bitmasks_n_int + ; + Ezfio.get_bitmasks_n_int () + |> N_int_number.of_int + ;; + + let read_bit_kind () = + if not (Ezfio.has_bitmasks_bit_kind ()) then + Lazy.force Qpackage.bit_kind + |> Bit_kind.to_int + |> Ezfio.set_bitmasks_bit_kind + ; + Ezfio.get_bitmasks_bit_kind () + |> Bit_kind.of_int + ;; + + let read_n_mask_gen () = + if not (Ezfio.has_bitmasks_n_mask_gen ()) then + Ezfio.set_bitmasks_n_mask_gen 1 + ; + Ezfio.get_bitmasks_n_mask_gen () + |> Bitmask_number.of_int + ;; + + + let full_mask n_int = + let range = "[1-"^ + (Int.to_string (Ezfio.get_mo_basis_mo_num ()))^"]" + in + MO_class.create_active range + |> MO_class.to_bitlist n_int + ;; + + let read_generators () = + if not (Ezfio.has_bitmasks_generators ()) then + begin + let n_int = + read_n_int () + in + let act = + full_mask n_int + in + let result = [ act ; act ; act ; act ; act ; act ] + |> List.map ~f:(fun x -> + let y = Bitlist.to_int64_list x in y@y ) + |> List.concat + in + let generators = Ezfio.ezfio_array_of_list ~rank:4 + ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result + in + Ezfio.set_bitmasks_generators generators + end; + Ezfio.get_bitmasks_generators () + |> Ezfio.flattened_ezfio + ;; + + let read_n_mask_cas () = + if not (Ezfio.has_bitmasks_n_mask_cas ()) then + Ezfio.set_bitmasks_n_mask_cas 1 + ; + Ezfio.get_bitmasks_n_mask_cas () + |> Bitmask_number.of_int + ;; + + + let read_cas () = + if not (Ezfio.has_bitmasks_cas ()) then + begin + let n_int = + read_n_int () + in + let act = + full_mask n_int + in + let result = [ act ; act ] + |> List.map ~f:(fun x -> + let y = Bitlist.to_int64_list x in y@y ) + |> List.concat + in + let cas = Ezfio.ezfio_array_of_list ~rank:3 + ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result + in + Ezfio.set_bitmasks_cas cas + end; + Ezfio.get_bitmasks_cas () + |> Ezfio.flattened_ezfio + ;; + + let read () = + if (Ezfio.has_mo_basis_mo_num ()) then + Some + { n_int = read_n_int (); + bit_kind = read_bit_kind (); + n_mask_gen = read_n_mask_gen (); + generators = read_generators (); + n_mask_cas = read_n_mask_cas (); + cas = read_cas (); + } + else + None + ;; + + let to_string b = + Printf.sprintf " +n_int = %s +bit_kind = %s +n_mask_gen = %s +generators = %s +n_mask_cas = %s +cas = %s +" + (N_int_number.to_string b.n_int) + (Bit_kind.to_string b.bit_kind) + (Bitmask_number.to_string b.n_mask_gen) + (Array.to_list b.generators + |> List.map ~f:(fun x-> Int64.to_string x) + |> String.concat ~sep:", ") + (Bitmask_number.to_string b.n_mask_cas) + (Array.to_list b.cas + |> List.map ~f:(fun x-> Int64.to_string x) + |> String.concat ~sep:", ") +end + + diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml new file mode 100644 index 00000000..4e37732d --- /dev/null +++ b/ocaml/Input_determinants_by_hand.ml @@ -0,0 +1,639 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Determinants_by_hand : sig + type t = + { n_int : N_int_number.t; + bit_kind : Bit_kind.t; + n_det : Det_number.t; + n_states : States_number.t; + expected_s2 : Positive_float.t; + psi_coef : Det_coef.t array; + psi_det : Determinant.t array; + state_average_weight : Positive_float.t array; + } [@@deriving sexp] + val read : unit -> t + val read_maybe : unit -> t option + val write : t -> unit + val to_string : t -> string + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option + val read_n_int : unit -> N_int_number.t + val update_ndet : Det_number.t -> unit + val extract_state : States_number.t -> unit + val extract_states : Range.t -> unit +end = struct + type t = + { n_int : N_int_number.t; + bit_kind : Bit_kind.t; + n_det : Det_number.t; + n_states : States_number.t; + expected_s2 : Positive_float.t; + psi_coef : Det_coef.t array; + psi_det : Determinant.t array; + state_average_weight : Positive_float.t array; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "determinants";; + + let n_det_read_max = 10_000 ;; + + let read_n_int () = + if not (Ezfio.has_determinants_n_int()) then + Ezfio.get_mo_basis_mo_num () + |> Bitlist.n_int_of_mo_num + |> N_int_number.to_int + |> Ezfio.set_determinants_n_int + ; + Ezfio.get_determinants_n_int () + |> N_int_number.of_int + ;; + + let write_n_int n = + N_int_number.to_int n + |> Ezfio.set_determinants_n_int + ;; + + + let read_bit_kind () = + if not (Ezfio.has_determinants_bit_kind ()) then + Lazy.force Qpackage.bit_kind + |> Bit_kind.to_int + |> Ezfio.set_determinants_bit_kind + ; + Ezfio.get_determinants_bit_kind () + |> Bit_kind.of_int + ;; + + let write_bit_kind b = + Bit_kind.to_int b + |> Ezfio.set_determinants_bit_kind + ;; + + let read_n_det () = + if not (Ezfio.has_determinants_n_det ()) then + Ezfio.set_determinants_n_det 1 + ; + Ezfio.get_determinants_n_det () + |> Det_number.of_int + ;; + + let write_n_det n = + let n_det_old = + Ezfio.get_determinants_n_det () + in + min n_det_old (Det_number.to_int n) + |> Ezfio.set_determinants_n_det + ;; + + let read_n_states () = + if not (Ezfio.has_determinants_n_states ()) then + Ezfio.set_determinants_n_states 1 + ; + Ezfio.get_determinants_n_states () + |> States_number.of_int + ;; + + let write_n_states n = + let n_states = + States_number.to_int n + in + (* + let old_nstates, read_wf = + Ezfio.get_determinants_n_states (), + Ezfio.get_determinants_read_wf () + in + if read_wf && old_nstates <> n_states then + Printf.eprintf "Warning : n_states could not be changed because read_wf is true\n%!" + else + *) + begin + Ezfio.set_determinants_n_states n_states; + let data = + Array.create n_states 1. + |> Array.to_list + in + Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data + |> Ezfio.set_determinants_state_average_weight + end + ;; + + let write_state_average_weight data = + let n_states = + read_n_states () + |> States_number.to_int + in + let data = + Array.map ~f:Positive_float.to_float data + |> Array.to_list + in + Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data + |> Ezfio.set_determinants_state_average_weight + ;; + + let read_state_average_weight () = + let n_states = + read_n_states () + |> States_number.to_int + in + if not (Ezfio.has_determinants_state_average_weight ()) then + begin + let data = + Array.init n_states (fun _ -> 1./.(float_of_int n_states)) + |> Array.map ~f:Positive_float.of_float + in + write_state_average_weight data + end; + let result = + Ezfio.get_determinants_state_average_weight () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Positive_float.of_float + in + if Array.length result = n_states then + result + else + let data = + Array.init n_states (fun _ -> 1./.(float_of_int n_states)) + |> Array.map ~f:Positive_float.of_float + in + (write_state_average_weight data; data) + ;; + + let read_expected_s2 () = + if not (Ezfio.has_determinants_expected_s2 ()) then + begin + let na = Ezfio.get_electrons_elec_alpha_num () + and nb = Ezfio.get_electrons_elec_beta_num () + in + let s = 0.5 *. (Float.of_int (na - nb)) + in + Ezfio.set_determinants_expected_s2 ( s *. (s +. 1.) ) + end + ; + Ezfio.get_determinants_expected_s2 () + |> Positive_float.of_float + ;; + + let write_expected_s2 s2 = + Positive_float.to_float s2 + |> Ezfio.set_determinants_expected_s2 + ;; + + let read_psi_coef () = + if not (Ezfio.has_determinants_psi_coef ()) then + begin + let n_states = + read_n_states () + |> States_number.to_int + in + Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| 1 ; n_states |] + ~data:(List.init n_states ~f:(fun i -> if (i=0) then 1. else 0. )) + |> Ezfio.set_determinants_psi_coef + end; + Ezfio.get_determinants_psi_coef () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Det_coef.of_float + ;; + + let write_psi_coef ~n_det ~n_states c = + let n_det = Det_number.to_int n_det + and c = Array.to_list c + |> List.map ~f:Det_coef.to_float + and n_states = + States_number.to_int n_states + in + Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c + |> Ezfio.set_determinants_psi_coef + ;; + + + let read_psi_det () = + let n_int = read_n_int () + and n_alpha = Ezfio.get_electrons_elec_alpha_num () + |> Elec_alpha_number.of_int + and n_beta = Ezfio.get_electrons_elec_beta_num () + |> Elec_beta_number.of_int + in + if not (Ezfio.has_determinants_psi_det ()) then + begin + let mo_num = MO_number.get_max () in + let rec build_data accu = function + | 0 -> accu + | n -> build_data ((MO_number.of_int ~max:mo_num n)::accu) (n-1) + in + let det_a = build_data [] (Elec_alpha_number.to_int n_alpha) + |> Bitlist.of_mo_number_list n_int + and det_b = build_data [] (Elec_beta_number.to_int n_beta) + |> Bitlist.of_mo_number_list n_int + in + let data = ( (Bitlist.to_int64_list det_a) @ + (Bitlist.to_int64_list det_b) ) + in + Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; 1 |] ~data:data + |> Ezfio.set_determinants_psi_det ; + end ; + let n_int = N_int_number.to_int n_int in + let psi_det_array = Ezfio.get_determinants_psi_det () in + let dim = psi_det_array.Ezfio.dim + and data = Ezfio.flattened_ezfio psi_det_array + in + assert (n_int = dim.(0)); + assert (dim.(1) = 2); + assert (dim.(2) = (Det_number.to_int (read_n_det ()))); + List.init dim.(2) ~f:(fun i -> + Array.sub ~pos:(2*n_int*i) ~len:(2*n_int) data) + |> List.map ~f:(Determinant.of_int64_array + ~n_int:(N_int_number.of_int n_int) + ~alpha:n_alpha ~beta:n_beta ) + |> Array.of_list + ;; + + let write_psi_det ~n_int ~n_det d = + let data = Array.to_list d + |> Array.concat + |> Array.to_list + in + Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data + |> Ezfio.set_determinants_psi_det + ;; + + + let read () = + if (Ezfio.has_mo_basis_mo_num ()) then + { n_int = read_n_int () ; + bit_kind = read_bit_kind () ; + n_det = read_n_det () ; + expected_s2 = read_expected_s2 () ; + psi_coef = read_psi_coef () ; + psi_det = read_psi_det () ; + n_states = read_n_states () ; + state_average_weight = read_state_average_weight () ; + } + else + failwith "No molecular orbitals, so no determinants" + ;; + + let read_maybe () = + let n_det = + read_n_det () + in + if ( (Det_number.to_int n_det) < n_det_read_max ) then + try Some (read ()) with + | Failure _ -> None + else + None + ;; + + let write { n_int ; + bit_kind ; + n_det ; + expected_s2 ; + psi_coef ; + psi_det ; + n_states ; + state_average_weight ; + } = + write_n_int n_int ; + write_bit_kind bit_kind; + write_n_det n_det; + write_n_states n_states; + write_expected_s2 expected_s2; + write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; + write_psi_det ~n_int:n_int ~n_det:n_det psi_det; + write_state_average_weight state_average_weight; + ;; + + + let to_rst b = + let max = + Ezfio.get_mo_basis_mo_num () + in + let mo_num = + MO_number.of_int ~max max + in + let det_text = + let nstates = + read_n_states () + |> States_number.to_int + and ndet = + Det_number.to_int b.n_det + in + let coefs_string i = + Array.init nstates (fun j -> + let ishift = + j*ndet + in + if (ishift < Array.length b.psi_coef) then + b.psi_coef.(i+ishift) + |> Det_coef.to_float + |> Float.to_string + else + "0." + ) + |> String.concat_array ~sep:"\t" + in + Array.init ndet ~f:(fun i -> + Printf.sprintf " %s\n%s\n" + (coefs_string i) + (Determinant.to_string ~mo_num:mo_num b.psi_det.(i) + |> String.split ~on:'\n' + |> List.map ~f:(fun x -> " "^x) + |> String.concat ~sep:"\n" + ) + ) + |> String.concat_array ~sep:"\n" + in + Printf.sprintf " +Force the selected wave function to be an eigenfunction of S^2. +If true, input the expected value of S^2 :: + + expected_s2 = %s + +Number of determinants :: + + n_det = %s + +State average weights :: + + state_average_weight = (%s) + +Determinants :: + +%s +" + (b.expected_s2 |> Positive_float.to_string) + (b.n_det |> Det_number.to_string) + (b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:"\t") + det_text + |> Rst_string.of_string + ;; + + let to_string b = + let mo_num = Ezfio.get_mo_basis_mo_num () in + let mo_num = MO_number.of_int mo_num ~max:mo_num in + Printf.sprintf " +n_int = %s +bit_kind = %s +n_det = %s +n_states = %s +expected_s2 = %s +state_average_weight = %s +psi_coef = %s +psi_det = %s +" + (b.n_int |> N_int_number.to_string) + (b.bit_kind |> Bit_kind.to_string) + (b.n_det |> Det_number.to_string) + (b.n_states |> States_number.to_string) + (b.expected_s2 |> Positive_float.to_string) + (b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:",") + (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string + |> String.concat ~sep:", ") + (b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string + ~mo_num) |> String.concat ~sep:"\n\n") + ;; + + let of_rst r = + let r = Rst_string.to_string r + in + + (* Split into header and determinants data *) + let idx = String.substr_index_exn r ~pos:0 ~pattern:"\nDeterminants" + in + let (header, dets) = + (String.prefix r idx, String.suffix r ((String.length r)-idx) ) + in + + (* Handle header *) + let header = r + |> String.split ~on:'\n' + |> List.filter ~f:(fun line -> + if (line = "") then + false + else + ( (String.contains line '=') && (line.[0] = ' ') ) + ) + |> List.map ~f:(fun line -> + "("^( + String.tr line ~target:'=' ~replacement:' ' + |> String.strip + )^")" ) + |> String.concat + in + + (* Handle determinant coefs *) + let dets = match ( dets + |> String.split ~on:'\n' + |> List.map ~f:(String.strip) + ) with + | _::lines -> lines + | _ -> failwith "Error in determinants" + in + + let psi_coef = + let rec read_coefs accu = function + | [] -> List.rev accu + | ""::""::tail -> read_coefs accu tail + | ""::c::tail -> + let c = + String.split ~on:'\t' c + |> List.map ~f:(fun x -> Det_coef.of_float (Float.of_string x)) + |> Array.of_list + in + read_coefs (c::accu) tail + | _::tail -> read_coefs accu tail + in + let a = + let buffer = + read_coefs [] dets + in + let nstates = + List.hd_exn buffer + |> Array.length + in + let extract_state i = + let i = + i-1 + in + List.map ~f:(fun x -> Det_coef.to_string x.(i)) buffer + |> String.concat ~sep:" " + in + let rec build_result = function + | 1 -> extract_state 1 + | i -> (build_result (i-1))^" "^(extract_state i) + in + build_result nstates + in + "(psi_coef ("^a^"))" + in + + (* Handle determinants *) + let psi_det = + let n_alpha = Ezfio.get_electrons_elec_alpha_num () + |> Elec_alpha_number.of_int + and n_beta = Ezfio.get_electrons_elec_beta_num () + |> Elec_beta_number.of_int + in + let rec read_dets accu = function + | [] -> List.rev accu + | ""::_::alpha::beta::tail -> + begin + let newdet = + (Bitlist.of_string ~zero:'-' ~one:'+' alpha , + Bitlist.of_string ~zero:'-' ~one:'+' beta) + |> Determinant.of_bitlist_couple ~alpha:n_alpha ~beta:n_beta + |> Determinant.sexp_of_t + |> Sexplib.Sexp.to_string + in + read_dets (newdet::accu) tail + end + | _::tail -> read_dets accu tail + in + let dets = + List.map ~f:String.rev dets + in + let sze = + List.fold ~init:0 ~f:(fun accu x -> accu + (String.length x)) dets + in + let control = + Gc.get () + in + Gc.tune ~minor_heap_size:(sze) ~space_overhead:(sze/10) + ~max_overhead:100000 ~major_heap_increment:(sze/10) (); + let a = + read_dets [] dets + |> String.concat + in + Gc.set control; + "(psi_det ("^a^"))" + in + + + let bitkind = + Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind + |> Bit_kind.to_int) + and n_int = + Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) + and n_states = + Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ()) + in + let s = + String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det] + in + + + + + Generic_input_of_rst.evaluate_sexp t_of_sexp s + ;; + + let update_ndet n_det_new = + Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new); + let n_det_new = + Det_number.to_int n_det_new + in + let det = + read () + in + let n_det_old, n_states = + Det_number.to_int det.n_det, + States_number.to_int det.n_states + in + if n_det_new = n_det_old then + () + ; + if n_det_new > n_det_new then + failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old + ; + for j=0 to (n_states-1) do + let ishift_old, ishift_new = + j*n_det_old, + j*n_det_new + in + for i=0 to (n_det_new-1) do + det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old) + done + done + ; + let new_det = + { det with n_det = (Det_number.of_int n_det_new) } + in + write new_det + ;; + + let extract_state istate = + Printf.printf "Extracting state %d\n" (States_number.to_int istate); + let det = + read () + in + let n_det, n_states = + Det_number.to_int det.n_det, + States_number.to_int det.n_states + in + if (States_number.to_int istate) > n_states then + failwith "State to extract should not be greater than n_states" + ; + let j = + (States_number.to_int istate) - 1 + in + begin + if (j>0) then + let ishift = + j*n_det + in + for i=0 to (n_det-1) do + det.psi_coef.(i) <- det.psi_coef.(i+ishift) + done + end; + let new_det = + { det with n_states = (States_number.of_int 1) } + in + write new_det + ;; + + let extract_states range = + Printf.printf "Extracting states %s\n" (Range.to_string range); + let det = + read () + in + let n_det, n_states = + Det_number.to_int det.n_det, + States_number.to_int det.n_states + in + Range.to_int_list range + |> List.iter ~f:(fun istate -> + if istate > n_states then + failwith "State to extract should not be greater than n_states") + ; + let sorted_list = + Range.to_int_list range + |> List.sort ~compare + in + let state_shift = ref 0 in + List.iter ~f:(fun istate -> + let j = + istate - 1 + in + begin + if (j>0) then + let ishift = + j*n_det + in + for i=0 to (n_det-1) do + det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift) + done + end; + state_shift := !state_shift + n_det + ) sorted_list + ; + let new_det = + { det with n_states = (States_number.of_int @@ List.length sorted_list) } + in + write new_det + ;; + +end + + diff --git a/ocaml/Input_electrons.ml b/ocaml/Input_electrons.ml new file mode 100644 index 00000000..8eef8c68 --- /dev/null +++ b/ocaml/Input_electrons.ml @@ -0,0 +1,103 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Electrons : sig + type t = + { elec_alpha_num : Elec_alpha_number.t; + elec_beta_num : Elec_beta_number.t; + } [@@deriving sexp] + ;; + val read : unit -> t option + val write : t -> unit + val read_elec_num : unit -> Elec_number.t + val to_string : t -> string + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option +end = struct + type t = + { elec_alpha_num : Elec_alpha_number.t; + elec_beta_num : Elec_beta_number.t; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "electrons";; + + let read_elec_alpha_num() = + Ezfio.get_electrons_elec_alpha_num () + |> Elec_alpha_number.of_int + ;; + + let write_elec_alpha_num n = + Elec_alpha_number.to_int n + |> Ezfio.set_electrons_elec_alpha_num + ;; + + + let read_elec_beta_num() = + Ezfio.get_electrons_elec_beta_num () + |> Elec_beta_number.of_int + ;; + + let write_elec_beta_num n = + Elec_beta_number.to_int n + |> Ezfio.set_electrons_elec_beta_num + ;; + + let read_elec_num () = + let na = Ezfio.get_electrons_elec_alpha_num () + and nb = Ezfio.get_electrons_elec_beta_num () + in assert (na >= nb); + Elec_number.of_int (na + nb) + ;; + + + let read () = + if (Ezfio.has_electrons_elec_alpha_num ()) then + Some + { elec_alpha_num = read_elec_alpha_num (); + elec_beta_num = read_elec_beta_num (); + } + else + None + ;; + + let write { elec_alpha_num ; elec_beta_num } = + write_elec_alpha_num elec_alpha_num; + write_elec_beta_num elec_beta_num; + ;; + + + let to_rst b = + Printf.sprintf " +Spin multiplicity is %s. + +Number of alpha and beta electrons :: + + elec_alpha_num = %s + elec_beta_num = %s + +" + (Multiplicity.of_alpha_beta b.elec_alpha_num b.elec_beta_num + |> Multiplicity.to_string) + (Elec_alpha_number.to_string b.elec_alpha_num) + (Elec_beta_number.to_string b.elec_beta_num) + |> Rst_string.of_string + ;; + + let to_string b = + Printf.sprintf "elec_alpha_num = %s +elec_beta_num = %s +elec_num = %s +" + (Elec_alpha_number.to_string b.elec_alpha_num) + (Elec_beta_number.to_string b.elec_beta_num) + (Elec_number.to_string (read_elec_num ())) + ;; + + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; + +end + + diff --git a/ocaml/Input_mo_basis.ml b/ocaml/Input_mo_basis.ml new file mode 100644 index 00000000..7697c73d --- /dev/null +++ b/ocaml/Input_mo_basis.ml @@ -0,0 +1,297 @@ +open Qptypes +open Qputils +open Core + + +module Mo_basis : sig + type t = + { mo_num : MO_number.t ; + mo_label : MO_label.t; + mo_class : MO_class.t array; + mo_occ : MO_occ.t array; + mo_coef : (MO_coef.t array) array; + ao_md5 : MD5.t; + } [@@deriving sexp] + val read : unit -> t option + val write : t -> unit + val reorder : t -> int array -> t + val to_string : t -> string + val to_rst : t -> Rst_string.t +end = struct + type t = + { mo_num : MO_number.t ; + mo_label : MO_label.t; + mo_class : MO_class.t array; + mo_occ : MO_occ.t array; + mo_coef : (MO_coef.t array) array; + ao_md5 : MD5.t; + } [@@deriving sexp] + let get_default = Qpackage.get_ezfio_default "mo_basis" + + let read_mo_label () = + if not (Ezfio.has_mo_basis_mo_label ()) then + Ezfio.set_mo_basis_mo_label "None" + ; + Ezfio.get_mo_basis_mo_label () + |> MO_label.of_string + + + let reorder b ordering = + { b with mo_coef = + Array.map ~f:(fun mo -> + Array.init ~f:(fun i -> mo.(ordering.(i))) (Array.length mo) ) + b.mo_coef + } + + let read_ao_md5 () = + let ao_md5 = + match (Input_ao_basis.Ao_basis.read ()) with + | None -> failwith "Unable to read AO basis" + | Some result -> Input_ao_basis.Ao_basis.to_md5 result + in + let result = + if not (Ezfio.has_mo_basis_ao_md5 ()) then + begin + MD5.to_string ao_md5 + |> Ezfio.set_mo_basis_ao_md5 + end; + Ezfio.get_mo_basis_ao_md5 () + |> MD5.of_string + in + if (ao_md5 <> result) then + failwith "The current MOs don't correspond to the current AOs."; + result + + + let read_mo_num () = + Ezfio.get_mo_basis_mo_num () + |> MO_number.of_int + + + let read_mo_class () = + if not (Ezfio.has_mo_basis_mo_class ()) then + begin + let mo_num = MO_number.to_int (read_mo_num ()) in + let data = + Array.init mo_num ~f:(fun _ -> MO_class.(to_string (Active []))) + |> Array.to_list + in + Ezfio.ezfio_array_of_list ~rank:1 + ~dim:[| mo_num |] ~data:data + |> Ezfio.set_mo_basis_mo_class + end; + Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_class () ) + |> Array.map ~f:MO_class.of_string + + + let read_mo_occ () = + if not (Ezfio.has_mo_basis_mo_label ()) then + begin + let elec_alpha_num = Ezfio.get_electrons_elec_alpha_num () + and elec_beta_num = Ezfio.get_electrons_elec_beta_num () + and mo_num = MO_number.to_int (read_mo_num ()) in + let data = Array.init mo_num ~f:(fun i -> + if (i Array.to_list in + Ezfio.ezfio_array_of_list ~rank:1 + ~dim:[| mo_num |] ~data:data + |> Ezfio.set_mo_basis_mo_occ + end; + Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () ) + |> Array.map ~f:MO_occ.of_float + + + let read_mo_coef () = + let a = Ezfio.get_mo_basis_mo_coef () + |> Ezfio.flattened_ezfio + |> Array.map ~f:MO_coef.of_float + in + let mo_num = read_mo_num () |> MO_number.to_int in + let ao_num = (Array.length a)/mo_num in + Array.init mo_num ~f:(fun j -> + Array.sub ~pos:(j*ao_num) ~len:(ao_num) a + ) + + + let read () = + if (Ezfio.has_mo_basis_mo_num ()) then + Some + { mo_num = read_mo_num (); + mo_label = read_mo_label () ; + mo_class = read_mo_class (); + mo_occ = read_mo_occ (); + mo_coef = read_mo_coef (); + ao_md5 = read_ao_md5 (); + } + else + None + + + let mo_coef_to_string mo_coef = + let ao_num = Array.length mo_coef.(0) + and mo_num = Array.length mo_coef in + let rec print_five imin imax = + match (imax-imin+1) with + | 1 -> + let header = [ Printf.sprintf " #%15d" (imin+1) ; ] in + let new_lines = + List.init ao_num ~f:(fun i -> + Printf.sprintf " %3d %15.10f " (i+1) + (MO_coef.to_float mo_coef.(imin ).(i)) ) + in header @ new_lines + | 2 -> + let header = [ Printf.sprintf " #%15d %15d" (imin+1) (imin+2) ; ] in + let new_lines = + List.init ao_num ~f:(fun i -> + Printf.sprintf " %3d %15.10f %15.10f" (i+1) + (MO_coef.to_float mo_coef.(imin ).(i)) + (MO_coef.to_float mo_coef.(imin+1).(i)) ) + in header @ new_lines + | 3 -> + let header = [ Printf.sprintf " #%15d %15d %15d" + (imin+1) (imin+2) (imin+3); ] in + let new_lines = + List.init ao_num ~f:(fun i -> + Printf.sprintf " %3d %15.10f %15.10f %15.10f" (i+1) + (MO_coef.to_float mo_coef.(imin ).(i)) + (MO_coef.to_float mo_coef.(imin+1).(i)) + (MO_coef.to_float mo_coef.(imin+2).(i)) ) + in header @ new_lines + | 4 -> + let header = [ Printf.sprintf " #%15d %15d %15d %15d" + (imin+1) (imin+2) (imin+3) (imin+4) ; ] in + let new_lines = + List.init ao_num ~f:(fun i -> + Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f" (i+1) + (MO_coef.to_float mo_coef.(imin ).(i)) + (MO_coef.to_float mo_coef.(imin+1).(i)) + (MO_coef.to_float mo_coef.(imin+2).(i)) + (MO_coef.to_float mo_coef.(imin+3).(i)) ) + in header @ new_lines + | 5 -> + let header = [ Printf.sprintf " #%15d %15d %15d %15d %15d" + (imin+1) (imin+2) (imin+3) (imin+4) (imin+5) ; ] in + let new_lines = + List.init ao_num ~f:(fun i -> + Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f %15.10f" (i+1) + (MO_coef.to_float mo_coef.(imin ).(i)) + (MO_coef.to_float mo_coef.(imin+1).(i)) + (MO_coef.to_float mo_coef.(imin+2).(i)) + (MO_coef.to_float mo_coef.(imin+3).(i)) + (MO_coef.to_float mo_coef.(imin+4).(i)) ) + in header @ new_lines + | _ -> assert false + in + let rec create_list accu i = + if (i+4 < mo_num) then + create_list ( (print_five i (i+3) |> String.concat ~sep:"\n")::accu ) (i+4) + else + (print_five i (mo_num-1) |> String.concat ~sep:"\n")::accu |> List.rev + in + create_list [] 0 |> String.concat ~sep:"\n\n" + + + let to_rst b = + Printf.sprintf " +Label of the molecular orbitals :: + + mo_label = %s + +Total number of MOs :: + + mo_num = %s + +MO coefficients :: + +%s +" + (MO_label.to_string b.mo_label) + (MO_number.to_string b.mo_num) + (mo_coef_to_string b.mo_coef) + |> Rst_string.of_string + + + + let to_string b = + Printf.sprintf " +mo_label = \"%s\" +mo_num = %s +mo_clas = %s +mo_occ = %s +mo_coef = %s +" + (MO_label.to_string b.mo_label) + (MO_number.to_string b.mo_num) + (b.mo_class |> Array.to_list |> List.map + ~f:(MO_class.to_string) |> String.concat ~sep:", " ) + (b.mo_occ |> Array.to_list |> List.map + ~f:(MO_occ.to_string) |> String.concat ~sep:", " ) + (b.mo_coef |> Array.map + ~f:(fun x-> Array.map ~f:MO_coef.to_string x |> String.concat_array + ~sep:"," ) |> + String.concat_array ~sep:"\n" ) + + + let write_mo_num n = + MO_number.to_int n + |> Ezfio.set_mo_basis_mo_num + ;; + + let write_mo_label a = + MO_label.to_string a + |> Ezfio.set_mo_basis_mo_label + ;; + + let write_mo_class a = + let mo_num = Array.length a in + let data = Array.map ~f:MO_class.to_string a + |> Array.to_list + in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data + |> Ezfio.set_mo_basis_mo_class + ;; + + let write_mo_occ a = + let mo_num = Array.length a in + let data = Array.map ~f:MO_occ.to_float a + |> Array.to_list + in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data + |> Ezfio.set_mo_basis_mo_occ + ;; + + let write_md5 a = + MD5.to_string a + |> Ezfio.set_mo_basis_ao_md5 + ;; + + let write_mo_coef a = + let mo_num = Array.length a in + let ao_num = Array.length a.(0) in + let data = + Array.map ~f:(fun mo -> Array.map ~f:MO_coef.to_float mo + |> Array.to_list) a + |> Array.to_list + |> List.concat + in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data + |> Ezfio.set_mo_basis_mo_coef + ;; + + let write + { mo_num : MO_number.t ; + mo_label : MO_label.t; + mo_class : MO_class.t array; + mo_occ : MO_occ.t array; + mo_coef : (MO_coef.t array) array; + ao_md5 : MD5.t; + } = + write_mo_num mo_num; + write_mo_label mo_label; + write_mo_class mo_class; + write_mo_occ mo_occ; + write_mo_coef mo_coef; + write_md5 ao_md5 + ;; + +end + + diff --git a/ocaml/Input_nuclei_by_hand.ml b/ocaml/Input_nuclei_by_hand.ml new file mode 100644 index 00000000..3783613d --- /dev/null +++ b/ocaml/Input_nuclei_by_hand.ml @@ -0,0 +1,242 @@ +open Qptypes;; +open Qputils;; +open Core;; + +module Nuclei_by_hand : sig + type t = + { nucl_num : Nucl_number.t ; + nucl_label : Element.t array; + nucl_charge : Charge.t array; + nucl_coord : Point3d.t array; + } [@@deriving sexp] + ;; + val read : unit -> t option + val write : t -> unit + val to_string : t -> string + val to_atom_list : t -> Atom.t list + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option +end = struct + type t = + { nucl_num : Nucl_number.t ; + nucl_label : Element.t array; + nucl_charge : Charge.t array; + nucl_coord : Point3d.t array; + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "nuclei";; + + let read_nucl_num () = + let nmax = Nucl_number.get_max () in + Nucl_number.of_int ~max:nmax nmax + ;; + + let write_nucl_num n = + Nucl_number.to_int n + |> Ezfio.set_nuclei_nucl_num + ;; + + + let read_nucl_label () = + Ezfio.get_nuclei_nucl_label () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Element.of_string + ;; + + let write_nucl_label ~nucl_num labels = + let nucl_num = + Nucl_number.to_int nucl_num + in + let labels = + Array.to_list labels + |> List.map ~f:Element.to_string + in + Ezfio.ezfio_array_of_list ~rank:1 + ~dim:[| nucl_num |] ~data:labels + |> Ezfio.set_nuclei_nucl_label + ;; + + + let read_nucl_charge () = + Ezfio.get_nuclei_nucl_charge () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Charge.of_float + ;; + + let write_nucl_charge ~nucl_num charges = + let nucl_num = + Nucl_number.to_int nucl_num + in + let charges = + Array.to_list charges + |> List.map ~f:Charge.to_float + in + Ezfio.ezfio_array_of_list ~rank:1 + ~dim:[| nucl_num |] ~data:charges + |> Ezfio.set_nuclei_nucl_charge + ;; + + + let read_nucl_coord () = + let nucl_num = Nucl_number.to_int (read_nucl_num ()) in + let raw_data = + Ezfio.get_nuclei_nucl_coord() + |> Ezfio.flattened_ezfio + in + let zero = Point3d.of_string Units.Bohr "0. 0. 0." in + let result = Array.create nucl_num zero in + for i=0 to (nucl_num-1) + do + result.(i) <- Point3d.({ x=raw_data.(i); + y=raw_data.(nucl_num+i); + z=raw_data.(2*nucl_num+i); }); + done; + result + ;; + + let write_nucl_coord ~nucl_num coord = + let nucl_num = + Nucl_number.to_int nucl_num + in + let coord = Array.to_list coord in + let coord = + (List.map ~f:(fun x-> x.Point3d.x) coord) @ + (List.map ~f:(fun x-> x.Point3d.y) coord) @ + (List.map ~f:(fun x-> x.Point3d.z) coord) + in + Ezfio.ezfio_array_of_list ~rank:2 + ~dim:[| nucl_num ; 3 |] ~data:coord + |> Ezfio.set_nuclei_nucl_coord + ;; + + + let read () = + if (Ezfio.has_nuclei_nucl_num ()) then + Some + { nucl_num = read_nucl_num (); + nucl_label = read_nucl_label () ; + nucl_charge = read_nucl_charge (); + nucl_coord = read_nucl_coord (); + } + else + None + ;; + + let write { nucl_num ; + nucl_label ; + nucl_charge ; + nucl_coord ; + } = + write_nucl_num nucl_num ; + write_nucl_label ~nucl_num:nucl_num nucl_label; + write_nucl_charge ~nucl_num:nucl_num nucl_charge; + write_nucl_coord ~nucl_num:nucl_num nucl_coord; + ;; + + + let to_atom_list b = + let rec loop accu (coord, charge, label) = function + | -1 -> accu + | i -> + let atom = + { Atom.element = label.(i) ; + Atom.charge = charge.(i) ; + Atom.coord = coord.(i) ; + } + in + loop (atom::accu) (coord, charge, label) (i-1) + in + loop [] (b.nucl_coord, b.nucl_charge, b.nucl_label) + ( (Nucl_number.to_int b.nucl_num) - 1) + ;; + + let to_string b = + Printf.sprintf " +nucl_num = %s +nucl_label = %s +nucl_charge = %s +nucl_coord = %s +" + (Nucl_number.to_string b.nucl_num) + (b.nucl_label |> Array.to_list |> List.map + ~f:(Element.to_string) |> String.concat ~sep:", " ) + (b.nucl_charge |> Array.to_list |> List.map + ~f:(Charge.to_string) |> String.concat ~sep:", " ) + (b.nucl_coord |> Array.to_list |> List.map + ~f:(Point3d.to_string ~units:Units.Bohr) |> String.concat ~sep:"\n" ) + ;; + + + let to_rst b = + let nucl_num = Nucl_number.to_int b.nucl_num in + let text = + ( Printf.sprintf " %d\n " + nucl_num + ) :: ( + List.init nucl_num ~f:(fun i-> + Printf.sprintf " %-3s %d %s" + (b.nucl_label.(i) |> Element.to_string) + (b.nucl_charge.(i) |> Charge.to_int ) + (b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) ) + ) |> String.concat ~sep:"\n" + in + Printf.sprintf " +Nuclear coordinates in xyz format (Angstroms) :: + +%s + +" text + |> Rst_string.of_string + ;; + + let of_rst s = + let l = Rst_string.to_string s + |> String.split ~on:'\n' + in + (* Find lines containing the xyz data *) + let rec extract_begin = function + | [] -> raise Caml.Not_found + | line::tail -> + let line = String.strip line in + if (String.length line > 3) && + (String.sub line ~pos:((String.length line)-2) + ~len:2 = "::") then + tail + else + extract_begin tail + in + (* Create a list of Atom.t *) + let nmax = Nucl_number.get_max () in + let atom_list = + match (extract_begin l) with + | _ :: nucl_num :: title :: lines -> + begin + let nucl_num = nucl_num + |> String.strip + |> Int.of_string + |> Nucl_number.of_int ~max:nmax + and lines = Array.of_list lines + in + List.init (Nucl_number.to_int nucl_num) ~f:(fun i -> + Atom.of_string Units.Angstrom lines.(i)) + end + | _ -> failwith "Error in xyz format" + in + (* Create the Nuclei.t data structure *) + let result = + { nucl_num = List.length atom_list + |> Nucl_number.of_int ~max:nmax; + nucl_label = List.map atom_list ~f:(fun x -> + x.Atom.element) |> Array.of_list ; + nucl_charge = List.map atom_list ~f:(fun x -> + x.Atom.charge ) |> Array.of_list ; + nucl_coord = List.map atom_list ~f:(fun x -> + x.Atom.coord ) |> Array.of_list ; + } + in Some result + ;; + +end + + diff --git a/ocaml/Io_ext.ml b/ocaml/Io_ext.ml new file mode 100644 index 00000000..2680670c --- /dev/null +++ b/ocaml/Io_ext.ml @@ -0,0 +1,24 @@ +let input_lines filename = + let in_channel = + open_in filename + in + let rec aux accu = + try + let newline = + input_line in_channel + in + aux (newline::accu) + with End_of_file -> accu + in + let result = + List.rev (aux []) + in + close_in in_channel; + result + + + +let read_all filename = + input_lines filename + |> String.concat "\n" + diff --git a/ocaml/Long_basis.ml b/ocaml/Long_basis.ml new file mode 100644 index 00000000..dd5af64a --- /dev/null +++ b/ocaml/Long_basis.ml @@ -0,0 +1,54 @@ +open Qptypes +open Sexplib.Std + +type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp] + +let of_basis b = + let rec do_work accu = function + | [] -> accu + | (g,n)::tail -> + begin + let new_accu = + Symmetry.Xyz.of_symmetry g.Gto.sym + |> List.rev_map (fun x-> (x,g,n)) + in + do_work (new_accu@accu) tail + end + in + do_work [] b + |> List.rev + + +let to_basis b = + let rec do_work accu = function + | [] -> List.rev accu + | (s,g,n)::tail -> + let first_sym = + Symmetry.Xyz.of_symmetry g.Gto.sym + |> List.hd + in + let new_accu = + if ( s = first_sym ) then + (g,n)::accu + else + accu + in + do_work new_accu tail + in + do_work [] b + + +let to_string b = + let middle = List.map (fun (x,y,z) -> + "( "^((string_of_int (Nucl_number.to_int z)))^", "^ + (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y) + ^" )" + ) b + |> String.concat ",\n" + in "("^middle^")" + + +include To_md5 +let to_md5 = to_md5 sexp_of_t + + diff --git a/ocaml/Long_basis.mli b/ocaml/Long_basis.mli new file mode 100644 index 00000000..26009c10 --- /dev/null +++ b/ocaml/Long_basis.mli @@ -0,0 +1,20 @@ +open Qptypes;; + +(** A long basis is a basis set where + * all the P orbitals are converted to x, y, z + * all the D orbitals are converted to xx, xy, xz, yy, yx + * etc +*) +type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp] + +(** Transform a basis to a long basis *) +val of_basis : + (Gto.t * Nucl_number.t) list -> (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list + +(** Transform a long basis to a basis *) +val to_basis : + (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> (Gto.t * Nucl_number.t) list + +(** Convert the basis into its string representation *) +val to_string : + (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> string diff --git a/ocaml/MO_class.ml b/ocaml/MO_class.ml new file mode 100644 index 00000000..9df80240 --- /dev/null +++ b/ocaml/MO_class.ml @@ -0,0 +1,63 @@ +open Core +open Qptypes + +type t = + | Core of MO_number.t list + | Inactive of MO_number.t list + | Active of MO_number.t list + | Virtual of MO_number.t list + | Deleted of MO_number.t list +[@@deriving sexp] + + +let to_string x = + let print_list l = + let s = List.map ~f:(fun x-> MO_number.to_int x |> string_of_int )l + |> (String.concat ~sep:", ") + in + "("^s^")" + in + + match x with + | Core [] -> "Core" + | Inactive [] -> "Inactive" + | Active [] -> "Active" + | Virtual [] -> "Virtual" + | Deleted [] -> "Deleted" + | Core l -> "Core : "^(print_list l) + | Inactive l -> "Inactive : "^(print_list l) + | Active l -> "Active : "^(print_list l) + | Virtual l -> "Virtual : "^(print_list l) + | Deleted l -> "Deleted : "^(print_list l) + + +let of_string s = + match (String.lowercase s) with + | "core" -> Core [] + | "inactive" -> Inactive [] + | "active" -> Active [] + | "virtual" -> Virtual [] + | "deleted" -> Deleted [] + | _ -> failwith "MO_class should be (Core|Inactive|Active|Virtual|Deleted)" + + +let _mo_number_list_of_range range = + Range.of_string range |> List.map ~f:MO_number.of_int + + +let create_core range = Core (_mo_number_list_of_range range) +let create_inactive range = Inactive (_mo_number_list_of_range range) +let create_active range = Active (_mo_number_list_of_range range) +let create_virtual range = Virtual (_mo_number_list_of_range range) +let create_deleted range = Deleted (_mo_number_list_of_range range) + + +let to_bitlist n_int x = + match x with + | Core l + | Inactive l + | Active l + | Virtual l + | Deleted l -> Bitlist.of_mo_number_list n_int l + + diff --git a/ocaml/MO_class.mli b/ocaml/MO_class.mli new file mode 100644 index 00000000..634fa95a --- /dev/null +++ b/ocaml/MO_class.mli @@ -0,0 +1,24 @@ +type t = + | Core of Qptypes.MO_number.t list + | Inactive of Qptypes.MO_number.t list + | Active of Qptypes.MO_number.t list + | Virtual of Qptypes.MO_number.t list + | Deleted of Qptypes.MO_number.t list +[@@deriving sexp] + + +(** Create different excitation classes *) +val create_core : string -> t +val create_inactive : string -> t +val create_active : string -> t +val create_virtual : string -> t +val create_deleted : string -> t + +(** Convert to a Bitlist.t *) +val to_bitlist : Qptypes.N_int_number.t -> t -> Bitlist.t + +(** Convert to string for printing *) +val to_string : t -> string + +val of_string : string -> t + diff --git a/ocaml/MO_label.ml b/ocaml/MO_label.ml new file mode 100644 index 00000000..ea917fbc --- /dev/null +++ b/ocaml/MO_label.ml @@ -0,0 +1,32 @@ +open Core;; + +type t = +| Guess +| Canonical +| Natural +| Localized +| Orthonormalized +| None +[@@deriving sexp] +;; + +let to_string = function + | Guess -> "Guess" + | Canonical -> "Canonical" + | Orthonormalized -> "Orthonormalized" + | Natural -> "Natural" + | Localized -> "Localized" + | None -> "None" +;; + +let of_string s = + match String.lowercase (String.strip s) with + | "guess" -> Guess + | "canonical" -> Canonical + | "natural" -> Natural + | "localized" -> Localized + | "orthonormalized" -> Orthonormalized + | "none" -> None + | _ -> (print_endline s ; failwith "MO_label should be one of: +Guess | Orthonormalized | Canonical | Natural | Localized | None.") +;; diff --git a/ocaml/MO_label.mli b/ocaml/MO_label.mli new file mode 100644 index 00000000..732bf1f2 --- /dev/null +++ b/ocaml/MO_label.mli @@ -0,0 +1,15 @@ +type t = + | Guess + | Canonical + | Natural + | Localized + | Orthonormalized + | None +[@@deriving sexp] + +(** String representation *) +val to_string : t -> string + +(** Build from string representation *) +val of_string : string -> t + diff --git a/ocaml/Makefile b/ocaml/Makefile new file mode 100644 index 00000000..aaf8c2cc --- /dev/null +++ b/ocaml/Makefile @@ -0,0 +1,92 @@ +.NOPARALLEL: + +# Check if QP_ROOT is defined +ifndef QP_ROOT +$(info -------------------- Error --------------------) +$(info QP_ROOT undefined. Source the quantum_package.rc script) +$(info -----------------------------------------------) +$(error ) +endif + + +LIBS= +PKGS= +OCAMLCFLAGS="-g" +OCAMLOPTFLAGS="opt -O3 -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100" +OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -ocamlopt $(OCAMLOPTFLAGS) +MLLFILES=$(wildcard *.mll) +MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml +MLIFILES=$(wildcard *.mli) git +ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) +ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native element_create_db.byte + +.PHONY: executables default remake_executables + + +default: $(ALL_EXE) .gitignore +tests: $(ALL_TESTS) + +.gitignore: $(MLFILES) $(MLIFILES) + @for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \ + $(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \ + $(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \ + qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\ + do \ + echo $$i ; \ + done |sort | uniq > .gitignore + +executables: $(QP_ROOT)/data/executables + + +$(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.ml + $(QP_ROOT)/scripts/module/create_executables_list.sh + $(QP_ROOT)/ocaml/element_create_db.byte + +external_libs: + opam install cryptokit core + +qpackage.odocl: $(MLIFILES) + ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl + +doc: qpackage.odocl + $(OCAMLBUILD) qpackage.docdir/index.html -use-ocamlfind $(PKGS) + +%.inferred.mli: $(MLFILES) + $(OCAMLBUILD) $*.inferred.mli -use-ocamlfind $(PKGS) + mv _build/$*.inferred.mli . + +%.byte: $(MLFILES) $(MLIFILES) + rm -f -- $* + $(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS) + ln -s $*.byte $* + +qp_run.native: $(MLFILES) $(MLIFILES) executables + +%.native: $(MLFILES) $(MLIFILES) + rm -f -- $* + $(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS) + ln -s $*.native $* + +ezfio.ml: ${QP_ROOT}/external/ezfio/Ocaml/ezfio.ml + cp ${QP_ROOT}/external/ezfio/Ocaml/ezfio.ml . + +qptypes_generator.byte: qptypes_generator.ml + $(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind + +Qptypes.ml: qptypes_generator.byte + ./qptypes_generator.byte > Qptypes.ml + +git: + ./create_git_sha1.sh + +${QP_EZFIO}/Ocaml/ezfio.ml: + $(NINJA) -C ${QP_EZFIO} + +qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template + +Input_auto_generated.ml qp_edit.ml: $(filter-out Input_auto_generated.ml, $(wildcard Input_*.ml)) + ei_handler.py ocaml_global + +clean: + rm -rf _build Qptypes.ml Git.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS) + diff --git a/ocaml/Message.ml b/ocaml/Message.ml new file mode 100644 index 00000000..beffc436 --- /dev/null +++ b/ocaml/Message.ml @@ -0,0 +1,567 @@ +open Core +open Qptypes + +(** New job : Request to create a new multi-tasked job *) + +module State : sig + type t + val of_string : string -> t + val to_string : t -> string +end = struct + type t = string + let of_string x = x + let to_string x = x +end + +module Newjob_msg : sig + type t = + { state: State.t; + address_tcp: Address.Tcp.t ; + address_inproc: Address.Inproc.t; + } + val create : address_tcp:string -> address_inproc:string -> state:string -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + address_tcp: Address.Tcp.t ; + address_inproc: Address.Inproc.t; + } + let create ~address_tcp ~address_inproc ~state = + { state = State.of_string state; + address_tcp = Address.Tcp.of_string address_tcp ; + address_inproc = Address.Inproc.of_string address_inproc ; + } + let to_string t = + Printf.sprintf "new_job %s %s %s" + ( State.to_string t.state ) + ( Address.Tcp.to_string t.address_tcp ) + ( Address.Inproc.to_string t.address_inproc ) +end + +module Endjob_msg : sig + type t = + { state: State.t; + } + val create : state:string -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + } + let create ~state = + { state = State.of_string state; + } + let to_string t = + Printf.sprintf "end_job %s" + ( State.to_string t.state ) +end + + +(** Connect : connect a new client to the task server *) + +module Connect_msg : sig + type t = Tcp | Inproc | Ipc + val create : typ:string -> t + val to_string : t -> string +end = struct + type t = Tcp | Inproc | Ipc + let create ~typ = + match typ with + | "tcp" -> Tcp + | "inproc" -> Inproc + | "ipc" -> Ipc + | _ -> assert false + let to_string = function + | Tcp -> "connect tcp" + | Inproc -> "connect inproc" + | Ipc -> "connect ipc" +end + +(** ConnectReply : Reply to the connect messsage *) + +module ConnectReply_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + push_address: Address.t; + } + val create : state:State.t -> client_id:Id.Client.t -> push_address:Address.t -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + push_address: Address.t; + } + let create ~state ~client_id ~push_address = + { client_id ; state ; push_address } + let to_string x = + Printf.sprintf "connect_reply %s %d %s" + (State.to_string x.state) + (Id.Client.to_int x.client_id) + (Address.to_string x.push_address) +end + + +(** Disconnect : disconnect a client from the task server *) +module Disconnect_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + val create : state:string -> client_id:int -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + let create ~state ~client_id = + { client_id = Id.Client.of_int client_id ; state = State.of_string state } + let to_string x = + Printf.sprintf "disconnect %s %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) +end + +module DisconnectReply_msg : sig + type t = + { + state: State.t ; + } + val create : state:State.t -> t + val to_string : t -> string +end = struct + type t = + { + state: State.t ; + } + let create ~state = + { state } + let to_string x = + Printf.sprintf "disconnect_reply %s" + (State.to_string x.state) +end + + + +(** AddTask : Add a new task to the queue *) +module AddTask_msg : sig + type t = + { state: State.t; + tasks: string list; + } + val create : state:string -> tasks:string list -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + tasks: string list; + } + let create ~state ~tasks = { state = State.of_string state ; tasks } + let to_string x = + Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat ~sep:"|" x.tasks) +end + + +(** AddTaskReply : Reply to the AddTask message *) +module AddTaskReply_msg : sig + type t + val create : task_id:Id.Task.t -> t + val to_string : t -> string +end = struct + type t = Id.Task.t + let create ~task_id = task_id + let to_string x = + Printf.sprintf "add_task_reply %d" (Id.Task.to_int x) +end + + +(** DelTask : Remove a task from the queue *) +module DelTask_msg : sig + type t = + { state: State.t; + task_ids: Id.Task.t list + } + val create : state:string -> task_ids:int list -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + task_ids: Id.Task.t list + } + let create ~state ~task_ids = + { state = State.of_string state ; + task_ids = List.map ~f:Id.Task.of_int task_ids + } + let to_string x = + Printf.sprintf "del_task %s %s" + (State.to_string x.state) + (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) +end + + +(** DelTaskReply : Reply to the DelTask message *) +module DelTaskReply_msg : sig + type t + val create : task_ids:Id.Task.t list -> more:bool -> t + val to_string : t -> string +end = struct + type t = { + task_ids : Id.Task.t list; + more : bool; + } + let create ~task_ids ~more = { task_ids ; more } + let to_string x = + let more = + if x.more then "more" + else "done" + in + Printf.sprintf "del_task_reply %s %s" + more (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) +end + + + +(** GetTask : get a new task to do *) +module GetTask_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + val create : state:string -> client_id:int -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + let create ~state ~client_id = + { client_id = Id.Client.of_int client_id ; state = State.of_string state } + let to_string x = + Printf.sprintf "get_task %s %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) +end + +(** GetTaskReply : Reply to the GetTask message *) +module GetTaskReply_msg : sig + type t + val create : task_id:Id.Task.t option -> task:string option -> t + val to_string : t -> string +end = struct + type t = + { task_id: Id.Task.t option ; + task : string option ; + } + let create ~task_id ~task = { task_id ; task } + let to_string x = + match x.task_id, x.task with + | Some task_id, Some task -> + Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int task_id) task + | _ -> + Printf.sprintf "get_task_reply 0" +end + + +(** GetTasks : get a new task to do *) +module GetTasks_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + n_tasks: Strictly_positive_int.t ; + } + val create : state:string -> client_id:int -> n_tasks:int -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + n_tasks: Strictly_positive_int.t; + } + let create ~state ~client_id ~n_tasks = + { client_id = Id.Client.of_int client_id ; state = State.of_string state ; + n_tasks = Strictly_positive_int.of_int n_tasks } + let to_string x = + Printf.sprintf "get_tasks %s %d %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) + (Strictly_positive_int.to_int x.n_tasks) +end + +(** GetTasksReply : Reply to the GetTasks message *) +module GetTasksReply_msg : sig + type t = (Id.Task.t option * string) list + val create : t -> t + val to_string : t -> string + val to_string_list : t -> string list +end = struct + type t = (Id.Task.t option * string) list + let create l = l + let to_string _ = + "get_tasks_reply ok" + let to_string_list x = + "get_tasks_reply ok" :: ( + List.map x ~f:(fun (task_id, task) -> + match task_id with + | Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task + | None -> Printf.sprintf "0 terminate" + ) ) + +end + + +(** PutData: put some data in the hash table *) +module PutData_msg : sig + type t = + { client_id : Id.Client.t ; + state : State.t ; + key : string; } + val create : client_id: int -> state: string -> key: string -> t + val to_string : t -> string +end = struct + type t = + { client_id : Id.Client.t ; + state : State.t ; + key : string; } + let create ~client_id ~state ~key = + { client_id = Id.Client.of_int client_id ; + state = State.of_string state; + key ; } + let to_string x = + Printf.sprintf "put_data %s %d %s" (State.to_string x.state) + (Id.Client.to_int x.client_id) x.key +end + + +(** PutDataReply_msg : Reply to the PutData message *) +module PutDataReply_msg : sig + type t + val create : unit -> t + val to_string : t -> string +end = struct + type t = unit + let create () = () + let to_string () = "put_data_reply ok" +end + + + +(** GetData: put some data in the hash table *) +module GetData_msg : sig + type t = + { client_id : Id.Client.t ; + state : State.t ; + key : string; } + val create : client_id: int -> state: string -> key: string -> t + val to_string : t -> string +end = struct + type t = + { client_id : Id.Client.t ; + state : State.t ; + key : string } + let create ~client_id ~state ~key = + { client_id = Id.Client.of_int client_id ; + state = State.of_string state; + key } + let to_string x = + Printf.sprintf "get_data %s %d %s" (State.to_string x.state) + (Id.Client.to_int x.client_id) x.key +end + + +(** GetDataReply_msg : Reply to the GetData message *) +module GetDataReply_msg : sig + type t + val create : value:string -> t + val to_string : t -> string + val to_string_list : t -> string list +end = struct + type t = string + let create ~value = value + let to_string x = + Printf.sprintf "get_data_reply %d %s" + (String.length x) x + let to_string_list x = [ + Printf.sprintf "get_data_reply %d" + (String.length x); x ] +end + + + +(** TaskDone : Inform the server that a task is finished *) +module TaskDone_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + task_ids: Id.Task.t list ; + } + val create : state:string -> client_id:int -> task_ids:int list -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + task_ids: Id.Task.t list; + } + let create ~state ~client_id ~task_ids = + { client_id = Id.Client.of_int client_id ; + state = State.of_string state ; + task_ids = List.map ~f:Id.Task.of_int task_ids; + } + + let to_string x = + Printf.sprintf "task_done %s %d %s" + (State.to_string x.state) + (Id.Client.to_int x.client_id) + (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) +end + +(** Terminate *) +module Terminate_msg : sig + type t + val create : t + val to_string : t -> string +end = struct + type t = Terminate + let create = Terminate + let to_string x = "terminate" +end + +(** Abort *) +module Abort_msg : sig + type t + val create : t + val to_string : t -> string +end = struct + type t = Abort + let create = Abort + let to_string x = "abort" +end + +(** OK *) +module Ok_msg : sig + type t + val create : t + val to_string : t -> string +end = struct + type t = Ok + let create = Ok + let to_string x = "ok" +end + +(** Error *) +module Error_msg : sig + type t + val create : string -> t + val to_string : t -> string +end = struct + type t = string + let create x = x + let to_string x = + String.concat ~sep:" " [ "error" ; x ] +end + + + +(** Message *) + +type t = +| GetData of GetData_msg.t +| PutData of PutData_msg.t +| GetDataReply of GetDataReply_msg.t +| PutDataReply of PutDataReply_msg.t +| Newjob of Newjob_msg.t +| Endjob of Endjob_msg.t +| Connect of Connect_msg.t +| ConnectReply of ConnectReply_msg.t +| Disconnect of Disconnect_msg.t +| DisconnectReply of DisconnectReply_msg.t +| GetTask of GetTask_msg.t +| GetTasks of GetTasks_msg.t +| GetTaskReply of GetTaskReply_msg.t +| GetTasksReply of GetTasksReply_msg.t +| DelTask of DelTask_msg.t +| DelTaskReply of DelTaskReply_msg.t +| AddTask of AddTask_msg.t +| AddTaskReply of AddTaskReply_msg.t +| TaskDone of TaskDone_msg.t +| Terminate of Terminate_msg.t +| Abort of Abort_msg.t +| Ok of Ok_msg.t +| Error of Error_msg.t +| SetStopped +| SetWaiting +| SetRunning + + +let of_string s = + let open Message_lexer in + match parse s with + | AddTask_ { state ; tasks } -> + AddTask (AddTask_msg.create ~state ~tasks) + | DelTask_ { state ; task_ids } -> + DelTask (DelTask_msg.create ~state ~task_ids) + | GetTask_ { state ; client_id } -> + GetTask (GetTask_msg.create ~state ~client_id) + | GetTasks_ { state ; client_id ; n_tasks } -> + GetTasks (GetTasks_msg.create ~state ~client_id ~n_tasks) + | TaskDone_ { state ; task_ids ; client_id } -> + TaskDone (TaskDone_msg.create ~state ~client_id ~task_ids) + | Disconnect_ { state ; client_id } -> + Disconnect (Disconnect_msg.create ~state ~client_id) + | Connect_ socket -> + Connect (Connect_msg.create socket) + | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> + Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) + | EndJob_ state -> + Endjob (Endjob_msg.create state) + | GetData_ { state ; client_id ; key } -> + GetData (GetData_msg.create ~client_id ~state ~key) + | PutData_ { state ; client_id ; key } -> + PutData (PutData_msg.create ~client_id ~state ~key) + | Terminate_ -> Terminate (Terminate_msg.create ) + | Abort_ -> Abort (Abort_msg.create ) + | SetWaiting_ -> SetWaiting + | SetStopped_ -> SetStopped + | SetRunning_ -> SetRunning + | Ok_ -> Ok (Ok_msg.create) + | Error_ m -> Error (Error_msg.create m) + + + +let to_string = function +| GetData x -> GetData_msg.to_string x +| PutData x -> PutData_msg.to_string x +| PutDataReply x -> PutDataReply_msg.to_string x +| GetDataReply x -> GetDataReply_msg.to_string x +| Newjob x -> Newjob_msg.to_string x +| Endjob x -> Endjob_msg.to_string x +| Connect x -> Connect_msg.to_string x +| ConnectReply x -> ConnectReply_msg.to_string x +| Disconnect x -> Disconnect_msg.to_string x +| DisconnectReply x -> DisconnectReply_msg.to_string x +| GetTask x -> GetTask_msg.to_string x +| GetTasks x -> GetTasks_msg.to_string x +| GetTaskReply x -> GetTaskReply_msg.to_string x +| GetTasksReply x -> GetTasksReply_msg.to_string x +| DelTask x -> DelTask_msg.to_string x +| DelTaskReply x -> DelTaskReply_msg.to_string x +| AddTask x -> AddTask_msg.to_string x +| AddTaskReply x -> AddTaskReply_msg.to_string x +| TaskDone x -> TaskDone_msg.to_string x +| Terminate x -> Terminate_msg.to_string x +| Abort x -> Abort_msg.to_string x +| Ok x -> Ok_msg.to_string x +| Error x -> Error_msg.to_string x +| SetStopped -> "set_stopped" +| SetRunning -> "set_running" +| SetWaiting -> "set_waiting" + + +let to_string_list = function +| GetDataReply x -> GetDataReply_msg.to_string_list x +| GetTasksReply x -> GetTasksReply_msg.to_string_list x +| _ -> assert false + diff --git a/ocaml/Message_lexer.mll b/ocaml/Message_lexer.mll new file mode 100644 index 00000000..44bbe122 --- /dev/null +++ b/ocaml/Message_lexer.mll @@ -0,0 +1,275 @@ +{ + +type kw_type = + | TEXT of string + | WORD of string + | INTEGER of int + | FLOAT of float + | NONE + | ADD_TASK + | DEL_TASK + | GET_TASK + | GET_TASKS + | TASK_DONE + | DISCONNECT + | CONNECT + | NEW_JOB + | END_JOB + | TERMINATE + | ABORT + | GET_DATA + | PUT_DATA + | OK + | ERROR + | SET_STOPPED + | SET_RUNNING + | SET_WAITING + +type state_tasks = { state : string ; tasks : string list ; } +type state_taskids = { state : string ; task_ids : int list ; } +type state_taskids_clientid = { state : string ; task_ids : int list ; client_id : int ; } +type state_clientid = { state : string ; client_id : int ; } +type state_clientid_ntasks = { state : string ; client_id : int ; n_tasks : int} +type state_tcp_inproc = { state : string ; push_address_tcp : string ; push_address_inproc : string ; } +type psi = { client_id: int ; n_state: int ; n_det: int ; psi_det_size: int ; + n_det_generators: int option ; n_det_selectors: int option ; } +type state_client_id_key = { state: string ; client_id: int ; key: string } + +type msg = + | AddTask_ of state_tasks + | DelTask_ of state_taskids + | GetTask_ of state_clientid + | GetTasks_ of state_clientid_ntasks + | TaskDone_ of state_taskids_clientid + | Disconnect_ of state_clientid + | Connect_ of string + | NewJob_ of state_tcp_inproc + | EndJob_ of string + | Terminate_ + | Abort_ + | GetData_ of state_client_id_key + | PutData_ of state_client_id_key + | Ok_ + | Error_ of string + | SetStopped_ + | SetRunning_ + | SetWaiting_ +} + +let word = [^' ' '\t' '\n']+ +let text = [^ ' ' '|']+[^ '|']+ +let integer = ['0'-'9']+ +let real = '-'? integer '.' integer (['e' 'E'] '-'? integer)? + +let white = [' ' '\t']+ + + +rule get_text = parse + | text as t { TEXT t } + | eof { TERMINATE } + | _ { NONE } + +and get_int = parse + | integer as i { INTEGER (int_of_string i) } + | eof { TERMINATE } + | _ { NONE } + +and get_word = parse + | word as w { WORD w } + | eof { TERMINATE } + | _ { NONE } + +and kw = parse + | "add_task" { ADD_TASK } + | "del_task" { DEL_TASK } + | "get_task" { GET_TASK } + | "get_tasks" { GET_TASKS } + | "task_done" { TASK_DONE } + | "disconnect" { DISCONNECT } + | "connect" { CONNECT } + | "new_job" { NEW_JOB } + | "end_job" { END_JOB } + | "put_data" { PUT_DATA } + | "get_data" { GET_DATA } + | "terminate" { TERMINATE } + | "abort" { ABORT } + | "ok" { OK } + | "error" { ERROR } + | "set_stopped" { SET_STOPPED } + | "set_running" { SET_RUNNING } + | "set_waiting" { SET_WAITING } + | _ { NONE } + + +{ + let rec read_text ?(accu=[]) lexbuf = + let token = + get_text lexbuf + in + match token with + | TEXT t -> read_text ~accu:(t::accu) lexbuf + | TERMINATE -> List.rev accu + | NONE -> read_text ~accu lexbuf + | _ -> failwith "Error in MessageLexer (2)" + + and read_word lexbuf = + let token = + get_word lexbuf + in + match token with + | WORD w -> w + | NONE -> read_word lexbuf + | _ -> failwith "Error in MessageLexer (3)" + + and read_int lexbuf = + let token = + get_int lexbuf + in + match token with + | INTEGER i -> i + | NONE -> read_int lexbuf + | _ -> failwith "Error in MessageLexer (4)" + + and read_ints ?(accu=[]) lexbuf = + let token = + get_int lexbuf + in + match token with + | INTEGER i -> read_ints ~accu:(i::accu) lexbuf + | TERMINATE -> List.rev accu + | NONE -> read_ints ~accu lexbuf + | _ -> failwith "Error in MessageLexer (4)" + + and parse_rec lexbuf = + let token = + kw lexbuf + in + match token with + | ADD_TASK -> + let state = read_word lexbuf in + let tasks = read_text lexbuf in + AddTask_ { state ; tasks } + + | DEL_TASK -> + let state = read_word lexbuf in + let task_ids = read_ints lexbuf in + DelTask_ { state ; task_ids } + + | GET_TASK -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + GetTask_ { state ; client_id } + + | GET_TASKS -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + let n_tasks = read_int lexbuf in + GetTasks_ { state ; client_id ; n_tasks } + + | TASK_DONE -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + let task_ids = read_ints lexbuf in + TaskDone_ { state ; task_ids ; client_id } + + | DISCONNECT -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + Disconnect_ { state ; client_id } + + | GET_DATA -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + let key = read_word lexbuf in + GetData_ { state ; client_id ; key } + + | PUT_DATA -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + let key = read_word lexbuf in + PutData_ { state ; client_id ; key } + + | CONNECT -> + let socket = read_word lexbuf in + Connect_ socket + + | NEW_JOB -> + let state = read_word lexbuf in + let push_address_tcp = read_word lexbuf in + let push_address_inproc = read_word lexbuf in + NewJob_ { state ; push_address_tcp ; push_address_inproc } + + | END_JOB -> + let state = read_word lexbuf in + EndJob_ state + + | ERROR -> + let message = List.hd (read_text lexbuf) in + Error_ message + + | OK -> Ok_ + | SET_WAITING -> SetWaiting_ + | SET_RUNNING -> SetRunning_ + | SET_STOPPED -> SetStopped_ + | TERMINATE -> Terminate_ + | ABORT -> Abort_ + | NONE -> parse_rec lexbuf + | _ -> failwith "Error in MessageLexer" + + let parse message = + let lexbuf = + Lexing.from_string message + in + parse_rec lexbuf + + + let debug () = + let l = [ + "add_task state_pouet Task pouet zob" ; + "add_task state_pouet Task pouet zob |Task2 zob | Task3 prout" ; + "del_task state_pouet 12345" ; + "del_task state_pouet 12345 | 6789 | 10 | 11" ; + "get_task state_pouet 12" ; + "get_tasks state_pouet 12 23" ; + "task_done state_pouet 12 12345"; + "task_done state_pouet 12 12345 | 678 | 91011"; + "connect tcp"; + "disconnect state_pouet 12"; + "new_job state_pouet tcp://test.com:12345 ipc:///dev/shm/x.socket"; + "end_job state_pouet"; + "terminate" ; + "abort" ; + "set_running" ; + "set_stopped" ; + "set_waiting" ; + "ok" ; + "error my_error" ; + "get_psi 12" ; + "put_psi 12 2 1000 10000 800 900" ; + "put_psi 12 2 1000 10000" + ] + |> List.map parse + in + List.map (function + | AddTask_ { state ; tasks } -> Printf.sprintf "ADD_TASK state:\"%s\" tasks:{\"%s\"}" state (String.concat "\"}|{\"" tasks) + | DelTask_ { state ; task_ids } -> Printf.sprintf "DEL_TASK state:\"%s\" task_ids:{%s}" state (String.concat "|" @@ List.map string_of_int task_ids) + | GetTask_ { state ; client_id } -> Printf.sprintf "GET_TASK state:\"%s\" task_id:%d" state client_id + | GetTasks_ { state ; client_id ; n_tasks } -> Printf.sprintf "GET_TASKS state:\"%s\" task_id:%d n_tasks:%d" state client_id n_tasks + | TaskDone_ { state ; task_ids ; client_id } -> Printf.sprintf "TASK_DONE state:\"%s\" task_ids:{%s} client_id:%d" state (String.concat "|" @@ List.map string_of_int task_ids) client_id + | Disconnect_ { state ; client_id } -> Printf.sprintf "DISCONNECT state:\"%s\" client_id:%d" state client_id + | Connect_ socket -> Printf.sprintf "CONNECT socket:\"%s\"" socket + | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> Printf.sprintf "NEW_JOB state:\"%s\" tcp:\"%s\" inproc:\"%s\"" state push_address_tcp push_address_inproc + | EndJob_ state -> Printf.sprintf "END_JOB state:\"%s\"" state + | GetData_ { state ; client_id; key } -> Printf.sprintf "GET_DATA state:%s client_id:%d key:%s" state client_id key + | PutData_ { state ; client_id ; key } -> Printf.sprintf "PUT_DATA state:%s client_id:%d key:%s" state client_id key + | Terminate_ -> "TERMINATE" + | Abort_ -> "ABORT" + | SetWaiting_ -> "SET_WAITING" + | SetStopped_ -> "SET_STOPPED" + | SetRunning_ -> "SET_RUNNING" + | Ok_ -> "OK" + | Error_ s -> Printf.sprintf "ERROR: \"%s\"" s + ) l + |> List.iter print_endline + +} diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml new file mode 100644 index 00000000..94d937dd --- /dev/null +++ b/ocaml/Molecule.ml @@ -0,0 +1,213 @@ +open Qptypes +open Sexplib.Std + +exception MultiplicityError of string +exception XYZError + +type t = { + nuclei : Atom.t list ; + elec_alpha : Elec_alpha_number.t ; + elec_beta : Elec_beta_number.t ; +} [@@deriving sexp] + +let get_charge { nuclei ; elec_alpha ; elec_beta } = + let result = + (Elec_alpha_number.to_int elec_alpha) + + (Elec_beta_number.to_int elec_beta) + in + let rec nucl_charge = function + | a::rest -> (Charge.to_float a.Atom.charge) +. nucl_charge rest + | [] -> 0. + in + Charge.of_float (nucl_charge nuclei -. (float_of_int result)) + + +let get_multiplicity m = + let elec_alpha = + m.elec_alpha + in + Multiplicity.of_alpha_beta elec_alpha m.elec_beta + + +let get_nucl_num m = + let nmax = + List.length m.nuclei + in + Nucl_number.of_int nmax ~max:nmax + + +let name m = + let cm = + get_charge m + |> Charge.to_int + in + let c = + match cm with + | 0 -> "" + | 1 -> " (+)" + | (-1) -> " (-)" + | i when i>1 -> Printf.sprintf " (%d+)" i + | i -> Printf.sprintf " (%d-)" (-i) + in + let mult = + get_multiplicity m + |> Multiplicity.to_string + in + let { nuclei ; elec_alpha ; elec_beta } = m + in + let rec build_list accu = function + | a::rest -> + begin + let e = a.Atom.element in + try + let i = List.assoc e accu in + build_list ( (e,i+1)::(List.remove_assoc e accu) ) rest + with Caml.Not_found -> build_list ( (e,1)::accu ) rest + end + | [] -> accu + in + let rec build_name accu = function + | (a, n)::rest -> + let a = + Element.to_string a + in + begin + match n with + | 1 -> build_name (a::accu) rest + | i when i>1 -> + let tmp = Printf.sprintf "%s%d" a i + in build_name (tmp::accu) rest + | _ -> assert false + end + | [] -> accu + in + let result = + build_list [] nuclei |> build_name [c ; ", " ; mult] + in + String.concat "" result + + +let to_string_general ~f m = + let { nuclei ; elec_alpha ; elec_beta } = m + in + let n = + List.length nuclei + in + let title = + name m + in + [ string_of_int n ; title ] @ (List.map f nuclei) + |> String.concat "\n" + +let to_string = + to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x) + +let to_xyz = + to_string_general ~f:Atom.to_xyz + + +let of_xyz_string + ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) + ?(units=Units.Angstrom) + s = + let l = String_ext.split s ~on:'\n' + |> List.filter (fun x -> x <> "") + |> List.map (fun x -> Atom.of_string units x) + in + let ne = ( get_charge { + nuclei=l ; + elec_alpha=(Elec_alpha_number.of_int 1) ; + elec_beta=(Elec_beta_number.of_int 0) } + |> Charge.to_int + ) + 1 - (Charge.to_int charge) + |> Elec_number.of_int + in + let (na,nb) = + Multiplicity.to_alpha_beta ne multiplicity + in + let result = + { nuclei = l ; + elec_alpha = na ; + elec_beta = nb } + in + if ((get_multiplicity result) <> multiplicity) then + let msg = Printf.sprintf + "With %d electrons multiplicity %d is impossible" + (Elec_number.to_int ne) + (Multiplicity.to_int multiplicity) + in + raise (MultiplicityError msg); + else () ; + result + + + +let of_xyz_file + ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) + ?(units=Units.Angstrom) + filename = + let lines = + match Io_ext.input_lines filename with + | natoms :: title :: rest -> + begin + try + if (int_of_string @@ String_ext.strip natoms) <= 0 then + raise XYZError + with + | _ -> raise XYZError + end; + String.concat "\n" rest + | _ -> raise XYZError + in + of_xyz_string ~charge:charge ~multiplicity:multiplicity + ~units:units lines + + +let of_zmt_file + ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) + ?(units=Units.Angstrom) + filename = + Io_ext.read_all filename + |> Zmatrix.of_string + |> Zmatrix.to_xyz_string + |> of_xyz_string ~charge ~multiplicity ~units + + +let of_file + ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) + ?(units=Units.Angstrom) + filename = + try + of_xyz_file ~charge ~multiplicity ~units filename + with XYZError -> + of_zmt_file ~charge ~multiplicity ~units filename + + +let distance_matrix molecule = + let coord = + molecule.nuclei + |> List.map (fun x -> x.Atom.coord) + |> Array.of_list + in + let n = + Array.length coord + in + let result = + Array.make_matrix n n 0. + in + for i = 0 to (n-1) + do + for j = 0 to (n-1) + do + result.(i).(j) <- Point3d.distance coord.(i) coord.(j) + done; + done; + result + + + + +open Core ;; +include To_md5 +let to_md5 = to_md5 sexp_of_t + diff --git a/ocaml/Molecule.mli b/ocaml/Molecule.mli new file mode 100644 index 00000000..fcc371c4 --- /dev/null +++ b/ocaml/Molecule.mli @@ -0,0 +1,55 @@ +exception MultiplicityError of string + +type t = { + nuclei : Atom.t list; + elec_alpha : Qptypes.Elec_alpha_number.t; + elec_beta : Qptypes.Elec_beta_number.t; +} [@@deriving sexp] + +(** Returns the charge of the molecule *) +val get_charge : t -> Charge.t + +(** Returns the multiplicity of the molecule *) +val get_multiplicity : t -> Multiplicity.t + +(** Returns the number of nuclei *) +val get_nucl_num : t -> Qptypes.Nucl_number.t + +(** The name of the molecule *) +val name : t -> string + +(** Conversion for printing *) +val to_string : t -> string +val to_xyz : t -> string + + +(** Creates a molecule from an xyz file *) +val of_xyz_file : + ?charge:Charge.t -> + ?multiplicity:Multiplicity.t -> + ?units:Units.units -> string -> t + +(** Creates a molecule from a zmt file *) +val of_zmt_file : + ?charge:Charge.t -> + ?multiplicity:Multiplicity.t -> + ?units:Units.units -> string -> t + +(** Creates a molecule from a file (xyz or zmt) *) +val of_file : + ?charge:Charge.t -> + ?multiplicity:Multiplicity.t -> + ?units:Units.units -> string -> t + +(** Creates a molecule from an xyz file in a string *) +val of_xyz_string : + ?charge:Charge.t -> + ?multiplicity:Multiplicity.t -> + ?units:Units.units -> string -> t + +(** Creates the distance matrix between all the atoms *) +val distance_matrix : + t -> (float array) array + +(** Computes the MD5 hash *) +val to_md5 : t -> Qptypes.MD5.t diff --git a/ocaml/Multiplicity.ml b/ocaml/Multiplicity.ml new file mode 100644 index 00000000..1a64954a --- /dev/null +++ b/ocaml/Multiplicity.ml @@ -0,0 +1,36 @@ +open Core;; +open Qptypes ;; + +type t = Strictly_positive_int.t [@@deriving sexp] + +let of_int = Strictly_positive_int.of_int ;; +let to_int = Strictly_positive_int.to_int ;; + +let to_string m = + match (to_int m) with + | 1 -> "Singlet" + | 2 -> "Doublet" + | 3 -> "Triplet" + | 4 -> "Quartet" + | 5 -> "Quintet" + | 6 -> "Sextet" + | 7 -> "Septet" + | 8 -> "Octet" + | 9 -> "Nonet" + | i -> Printf.sprintf "%d-et" i +;; + +let of_alpha_beta a b = + let a = Elec_alpha_number.to_int a + and b = Elec_beta_number.to_int b + in + assert (a >= b); + of_int (1 + a - b) +;; + +let to_alpha_beta ne m = + let ne = Elec_number.to_int ne in + let nb = (ne-(to_int m)+1)/2 in + let na = ne - nb in + (Elec_alpha_number.of_int na, Elec_beta_number.of_int nb) +;; diff --git a/ocaml/Multiplicity.mli b/ocaml/Multiplicity.mli new file mode 100644 index 00000000..0a28fb11 --- /dev/null +++ b/ocaml/Multiplicity.mli @@ -0,0 +1,19 @@ +type t = Qptypes.Strictly_positive_int.t [@@deriving sexp] + +(** Conversion from int *) +val of_int : int -> t +val to_int : t -> int + +(** Computation from the number of alpha and beta electrons *) +val of_alpha_beta : + Qptypes.Elec_alpha_number.t -> + Qptypes.Elec_beta_number.t -> t + +(** Generation of the number of alpha and beta electrons *) +val to_alpha_beta : + Qptypes.Elec_number.t -> t -> + Qptypes.Elec_alpha_number.t * Qptypes.Elec_beta_number.t + +(** Conversion to string for printing *) +val to_string : t-> string + diff --git a/ocaml/Point3d.ml b/ocaml/Point3d.ml new file mode 100644 index 00000000..b31ece94 --- /dev/null +++ b/ocaml/Point3d.ml @@ -0,0 +1,53 @@ +open Core;; +open Qptypes;; + +type t = { + x : float ; + y : float ; + z : float ; +} [@@deriving sexp] + +let of_tuple ~units (x,y,z) = + let f = match units with + | Units.Bohr -> 1. + | Units.Angstrom -> Units.angstrom_to_bohr + in + { x = x *. f ; y = y *. f ; z = z *. f } + +(** Read x y z coordinates in string s with units u *) +let of_string ~units s = + let f = match units with + | Units.Bohr -> 1. + | Units.Angstrom -> Units.angstrom_to_bohr + in + let l = s + |> String.split ~on:' ' + |> List.filter ~f:(fun x -> x <> "") + |> List.map ~f:Float.of_string + |> Array.of_list + in + { x = l.(0) *. f ; + y = l.(1) *. f ; + z = l.(2) *. f } + + +let distance2 p1 p2 = + let { x=x1 ; y=y1 ; z=z1 } = p1 + and { x=x2 ; y=y2 ; z=z2 } = p2 in + (x2-.x1)*.(x2-.x1) +. (y2-.y1)*.(y2-.y1) +. (z2-.z1)*.(z2-.z1) + |> Positive_float.of_float + + +let distance p1 p2 = + sqrt (Positive_float.to_float (distance2 p1 p2)) + + +let to_string ~units p = + let f = match units with + | Units.Bohr -> 1. + | Units.Angstrom -> Units.bohr_to_angstrom + in + let { x=x ; y=y ; z=z } = p in + Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f) + + diff --git a/ocaml/Point3d.mli b/ocaml/Point3d.mli new file mode 100644 index 00000000..476461a3 --- /dev/null +++ b/ocaml/Point3d.mli @@ -0,0 +1,20 @@ +type t = +{ x : float; + y : float; + z : float; +} [@@deriving sexp] + +(** Create from a tuple of floats *) +val of_tuple : units:Units.units -> float*float*float -> t + +(** Create from an xyz string *) +val of_string : units:Units.units -> string -> t + +(** Convert to a string for printing *) +val to_string : units:Units.units -> t -> string + +(** Computes the squared distance between 2 points *) +val distance2 : t -> t -> Qptypes.Positive_float.t + +(** Computes the distance between 2 points *) +val distance : t -> t -> float diff --git a/ocaml/Primitive.mli b/ocaml/Primitive.mli new file mode 100644 index 00000000..f7d8809d --- /dev/null +++ b/ocaml/Primitive.mli @@ -0,0 +1,11 @@ +type t = +{ sym : Symmetry.t; + expo : Qptypes.AO_expo.t; +} [@@deriving sexp] + +(** Conversion to string for printing *) +val to_string : t -> string + +(** Creation *) +val of_sym_expo : Symmetry.t -> Qptypes.AO_expo.t -> t + diff --git a/ocaml/Progress_bar.ml b/ocaml/Progress_bar.ml new file mode 100644 index 00000000..13b7b9df --- /dev/null +++ b/ocaml/Progress_bar.ml @@ -0,0 +1,91 @@ +open Core + +type t = +{ + title: string; + start_value: float; + cur_value : float; + end_value : float; + bar_length : int; + init_time : Time.t; + dirty : bool; + next : Time.t; +} + +let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title = + { title ; start_value ; end_value ; bar_length ; cur_value=start_value ; + init_time= Time.now () ; dirty = false ; next = Time.now () } + +let update ~cur_value bar = + { bar with cur_value ; dirty=true } + +let increment_end bar = + { bar with end_value=(bar.end_value +. 1.) ; dirty=false } + +let clear bar = + Printf.eprintf " \r%!"; + None + + +let increment_cur bar = + { bar with cur_value=(bar.cur_value +. 1.) ; dirty=true } + +let display_tty bar = + let percent = + 100. *. (bar.cur_value -. bar.start_value) /. + (bar.end_value -. bar.start_value) + in + let n_hashes = + (Float.of_int bar.bar_length) *. percent /. 100. + |> Float.to_int + in + let hashes = + String.init bar.bar_length ~f:(fun i -> + if (i < n_hashes) then '#' + else ' ' + ) + in + let now = + Time.now () + in + let running_time = + Time.abs_diff now bar.init_time + in + Printf.eprintf "%s : [%s] %4.1f%% | %10s\r%!" + bar.title + hashes + percent + (Time.Span.to_string running_time); + { bar with dirty = false ; next = Time.add now (Time.Span.of_sec 0.1) } + + +let display_file bar = + let percent = + 100. *. (bar.cur_value -. bar.start_value) /. + (bar.end_value -. bar.start_value) + in + let running_time = + Time.abs_diff (Time.now ()) bar.init_time + in + Printf.eprintf "%5.2f %% in %20s \n%!" + percent + (Time.Span.to_string running_time); + { bar with dirty = false ; next = Time.add (Time.now ()) (Time.Span.of_sec 10.) } + + + +let display bar = + if (not bar.dirty) then + bar + else if (Time.now () < bar.next) then + bar + else + begin + if (Unix.isatty Unix.stdout) then + display_tty bar + else + display_file bar + end + + + diff --git a/ocaml/Pseudo.ml b/ocaml/Pseudo.ml new file mode 100644 index 00000000..976f119d --- /dev/null +++ b/ocaml/Pseudo.ml @@ -0,0 +1,279 @@ +open Core +open Qptypes + + +module GaussianPrimitive_local : sig + + type t = { + expo : AO_expo.t ; + r_power : R_power.t ; + } [@@deriving sexp] + + val of_expo_r_power : AO_expo.t -> R_power.t -> t + val to_string : t -> string + +end = struct + + type t = { + expo : AO_expo.t ; + r_power : R_power.t ; + } [@@deriving sexp] + + let of_expo_r_power dz n = + { expo = dz ; r_power = n } + + let to_string p = + Printf.sprintf "(%d, %22e)" + (R_power.to_int p.r_power) + (AO_expo.to_float p.expo) +end + + +module GaussianPrimitive_non_local : sig + + type t = { + expo : AO_expo.t ; + r_power : R_power.t ; + proj : Positive_int.t + } [@@deriving sexp] + + val of_proj_expo_r_power : Positive_int.t -> AO_expo.t -> R_power.t -> t + val to_string : t -> string + +end = struct + + type t = { + expo : AO_expo.t ; + r_power : R_power.t ; + proj : Positive_int.t + } [@@deriving sexp] + + let of_proj_expo_r_power p dz n = + { expo = dz ; r_power = n ; proj = p } + + let to_string p = + Printf.sprintf "(%d, %22e, %d)" + (R_power.to_int p.r_power) + (AO_expo.to_float p.expo) + (Positive_int.to_int p.proj) +end + + + + +type t = { + element : Element.t ; + n_elec : Positive_int.t ; + local : (GaussianPrimitive_local.t * AO_coef.t ) list ; + non_local : (GaussianPrimitive_non_local.t * AO_coef.t ) list +} [@@deriving sexp] + +let empty e = + { element = e; + n_elec = Positive_int.of_int 0; + local = []; + non_local = []; + } + +(** Transform the local component of the pseudopotential to a string *) +let to_string_local = function +| [] -> "" +| t -> + "Local component:" :: + ( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) :: + ( List.map t ~f:(fun (l,c) -> Printf.sprintf "%20f %8d %20f" + (AO_coef.to_float c) + (R_power.to_int l.GaussianPrimitive_local.r_power) + (AO_expo.to_float l.GaussianPrimitive_local.expo) + ) ) + |> String.concat ~sep:"\n" + + +(** Transform the non-local component of the pseudopotential to a string *) +let to_string_non_local = function +| [] -> "" +| t -> + "Non-local component:" :: + ( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") :: + ( List.map t ~f:(fun (l,c) -> + let p = + Positive_int.to_int l.GaussianPrimitive_non_local.proj + in + Printf.sprintf "%20f %8d %20f |%d><%d|" + (AO_coef.to_float c) + (R_power.to_int l.GaussianPrimitive_non_local.r_power) + (AO_expo.to_float l.GaussianPrimitive_non_local.expo) + p p + ) ) + |> String.concat ~sep:"\n" + +(** Transform the Pseudopotential to a string *) +let to_string t = + + Printf.sprintf "%s %d electrons removed" + (Element.to_string t.element) + (Positive_int.to_int t.n_elec) + :: to_string_local t.local + :: to_string_non_local t.non_local + :: [] + |> List.filter ~f:(fun x -> x <> "") + |> String.concat ~sep:"\n" + + +(** Find an element in the file *) +let find in_channel element = + In_channel.seek in_channel 0L; + + let loop, element_read, old_pos = + ref true, + ref None, + ref (In_channel.pos in_channel) + in + + while !loop + do + try + let buffer = + old_pos := In_channel.pos in_channel; + match In_channel.input_line in_channel with + | Some line -> String.split ~on:' ' line + |> List.hd_exn + | None -> raise End_of_file + in + element_read := Some (Element.of_string buffer); + loop := !element_read <> (Some element) + with + | Element.ElementError _ -> () + | End_of_file -> loop := false + done ; + In_channel.seek in_channel !old_pos; + !element_read + + +(** Read the Pseudopotential in GAMESS format *) +let read_element in_channel element = + match find in_channel element with + | Some e when e = element -> + begin + let rec read result = + match In_channel.input_line in_channel with + | None -> result + | Some line -> + if (String.strip line = "") then + result + else + read (line::result) + in + + let data = + read [] + |> List.rev + in + + let debug_data = + String.concat ~sep:"\n" data + in + + let decode_first_line = function + | first_line :: rest -> + begin + let first_line_split = + String.split first_line ~on:' ' + |> List.filter ~f:(fun x -> (String.strip x) <> "") + in + match first_line_split with + | e :: "GEN" :: n :: p -> + { element = Element.of_string e ; + n_elec = Int.of_string n |> Positive_int.of_int ; + local = [] ; + non_local = [] + }, rest + | _ -> failwith ( + Printf.sprintf "Unable to read Pseudopotential : \n%s\n" + debug_data ) + end + | _ -> failwith ("Error reading pseudopotential\n"^debug_data) + in + + let rec loop create_primitive accu = function + | (0,rest) -> List.rev accu, rest + | (n,line::rest) -> + begin + match + String.split line ~on:' ' + |> List.filter ~f:(fun x -> String.strip x <> "") + with + | c :: i :: e :: [] -> + let i = + Int.of_string i + in + let elem = + ( create_primitive + (Float.of_string e |> AO_expo.of_float) + (i-2 |> R_power.of_int), + Float.of_string c |> AO_coef.of_float + ) + in + loop create_primitive (elem::accu) (n-1, rest) + | _ -> failwith ("Error reading pseudopotential\n"^debug_data) + end + | _ -> failwith ("Error reading pseudopotential\n"^debug_data) + in + + let decode_local (pseudo,data) = + let decode_local_n n rest = + let result, rest = + loop GaussianPrimitive_local.of_expo_r_power [] (Positive_int.to_int n,rest) + in + { pseudo with local = result }, rest + in + match data with + | n :: rest -> + let n = + String.strip n + |> Int.of_string + |> Positive_int.of_int + in + decode_local_n n rest + | _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data) + in + + let decode_non_local (pseudo,data) = + let decode_non_local_n proj n (pseudo,data) = + let result, rest = + loop (GaussianPrimitive_non_local.of_proj_expo_r_power proj) + [] (Positive_int.to_int n, data) + in + { pseudo with non_local = pseudo.non_local @ result }, rest + in + let rec new_proj (pseudo,data) proj = + match data with + | n :: rest -> + let n = + String.strip n + |> Int.of_string + |> Positive_int.of_int + in + let result = + decode_non_local_n proj n (pseudo,rest) + and proj_next = + (Positive_int.to_int proj)+1 + |> Positive_int.of_int + in + new_proj result proj_next + | _ -> pseudo + in + new_proj (pseudo,data) (Positive_int.of_int 0) + in + + decode_first_line data + |> decode_local + |> decode_non_local + end + | _ -> empty element + + + +include To_md5 +let to_md5 = to_md5 sexp_of_t + diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml new file mode 100644 index 00000000..b766d066 --- /dev/null +++ b/ocaml/Qpackage.ml @@ -0,0 +1,140 @@ +open Core;; +open Qptypes;; +open Qputils;; + +(** Variables related to the quantum package installation *) + +let root = + match (Sys.getenv "QP_ROOT") with + | None -> failwith "QP_ROOT environment variable is not set. +Please source the quantum_package.rc file." + | Some x -> x +;; + +let bit_kind_size = lazy ( + let filename = root^"/src/bitmask/bitmasks_module.f90" in + if not (Sys.file_exists_exn filename) then + raise (Failure ("File "^filename^" not found")); + + let in_channel = In_channel.create filename in + let lines = In_channel.input_lines in_channel in + In_channel.close in_channel; + + let rec get_data = function + | [] -> raise (Failure ("bit_kind_size not found in "^filename)) + | line::tail -> + let line = + begin match String.split ~on:'!' line |> List.hd with + | Some x -> x + | None -> "" + end in + begin match (String.rsplit2 ~on:':' line) with + | Some (_ ,buffer) -> + begin match (String.split ~on:'=' buffer |> List.map ~f:String.strip) with + | ["bit_kind_size"; x] -> + Int.of_string x |> Bit_kind_size.of_int + | _ -> get_data tail + end + | _ -> get_data tail + end + in + get_data lines ) +;; + +let bit_kind = lazy ( + Lazy.force bit_kind_size + |> Bit_kind_size.to_int + |> fun x -> x / 8 + |> Bit_kind.of_int + ) +;; + +let executables = lazy ( + let filename = root^"/data/executables" + and func in_channel = + In_channel.input_lines in_channel + |> List.map ~f:(fun x -> + let e = String.split ~on:' ' x + |> List.filter ~f:(fun x -> x <> "") + in + match e with + | [a;b] -> (a,String.substr_replace_all ~pattern:"$QP_ROOT" ~with_:root b) + | _ -> ("","") + ) + in + In_channel.with_file filename ~f:func + |> List.sort ~compare:(fun (x,_) (y,_) -> + if x < y then -1 + else if x > y then 1 + else 0) +) + + + +let get_ezfio_default_in_file ~directory ~data ~filename = + let lines = In_channel.with_file filename ~f:(fun in_channel -> + In_channel.input_lines in_channel) in + let rec find_dir = function + | line :: rest -> + if ((String.strip line) = directory) then + rest + else + find_dir rest + | [] -> raise Caml.Not_found + in + let rec find_data = function + | line :: rest -> + if (line = "") then + raise Caml.Not_found + else if (line.[0] <> ' ') then + raise Caml.Not_found + else + begin + match (String.lsplit2 ~on:' ' (String.strip line)) with + | Some (l,r) -> + if (l = data) then + String.strip r + else + find_data rest + | None -> raise Caml.Not_found + end + | [] -> raise Caml.Not_found + in + find_dir lines + |> find_data ; +;; + +let get_ezfio_default directory data = + let dirname = root^"/data/ezfio_defaults/" in + + let rec aux = function + | [] -> + begin + Printf.printf "%s/%s not found\n%!" directory data; + raise Caml.Not_found + end + | filename :: tail -> + let filename = + dirname^filename + in + try + get_ezfio_default_in_file ~directory ~data ~filename + with + | Caml.Not_found -> aux tail + in + Sys.readdir dirname + |> Array.to_list + |> aux +;; + +let ezfio_work ezfio_file = + let result = + Filename.concat ezfio_file "work" + in + begin + match Sys.is_directory result with + | `Yes -> () + | _ -> ( Ezfio.set_file ezfio_file ; Ezfio.set_work_empty false) + end; + result +;; diff --git a/ocaml/Qputils.ml b/ocaml/Qputils.ml new file mode 100644 index 00000000..9601d875 --- /dev/null +++ b/ocaml/Qputils.ml @@ -0,0 +1,44 @@ +open Sexplib + +(* +let rec transpose = function +| [] -> [] +| []::tail -> transpose tail +| (x::t1)::t2 -> + let new_head = (x::(List.map List.hd t2)) + and new_tail = (transpose (t1 :: (List.map List.tl t2) )) + in + new_head @ new_tail +;; +*) + +let input_to_sexp s = + let result = + String_ext.split ~on:'\n' s + |> List.filter (fun x-> (String_ext.strip x) <> "") + |> List.map (fun x-> "("^ + (Str.global_replace (Str.regexp "=") " " x) + ^")") + |> String.concat "" + in + print_endline ("("^result^")"); + "("^result^")" + |> Sexp.of_string + +let rmdir dirname = + let rec remove_one dir = + Sys.chdir dir; + Sys.readdir "." + |> Array.iter (fun x -> + match (Sys.is_directory x, Sys.file_exists x) with + | (true, _) -> remove_one x + | (_, true) -> Sys.remove x + | _ -> failwith ("Unable to remove file "^x^".") + ); + Sys.chdir ".."; + Unix.rmdir dir + in + remove_one dirname + + + diff --git a/ocaml/Queuing_system.ml b/ocaml/Queuing_system.ml new file mode 100644 index 00000000..e7b31cab --- /dev/null +++ b/ocaml/Queuing_system.ml @@ -0,0 +1,209 @@ +module RunningMap = Map.Make (Id.Task) +module TasksMap = Map.Make (Id.Task) +module ClientsSet = Set.Make (Id.Client) + +type t = +{ queued_front : Id.Task.t list ; + queued_back : Id.Task.t list ; + running : Id.Client.t RunningMap.t; + tasks : string TasksMap.t; + clients : ClientsSet.t; + next_client_id : Id.Client.t; + next_task_id : Id.Task.t; + number_of_queued : int; + number_of_running : int; + number_of_tasks : int; + number_of_clients : int; +} + + + +let create () = + { queued_front = [] ; + queued_back = [] ; + running = RunningMap.empty ; + tasks = TasksMap.empty; + clients = ClientsSet.empty; + next_client_id = Id.Client.of_int 1; + next_task_id = Id.Task.of_int 1; + number_of_queued = 0; + number_of_running = 0; + number_of_tasks = 0; + number_of_clients = 0; + } + + + + +let add_task ~task q = + let task_id = + q.next_task_id + in + { q with + queued_front = task_id :: q.queued_front ; + tasks = TasksMap.add task_id task q.tasks; + next_task_id = Id.Task.increment task_id ; + number_of_queued = q.number_of_queued + 1; + number_of_tasks = q.number_of_tasks + 1; + } + + + + +let add_client q = + let client_id = + q.next_client_id + in + { q with + clients = ClientsSet.add client_id q.clients; + next_client_id = Id.Client.increment client_id; + number_of_clients = q.number_of_clients + 1; + }, client_id + + +let pop_task ~client_id q = + let { queued_front ; queued_back ; running ; _ } = + q + in + assert (ClientsSet.mem client_id q.clients); + let queued_front', queued_back' = + match queued_front, queued_back with + | (l, []) -> ( [], List.rev l) + | t -> t + in + match queued_back' with + | task_id :: new_queue -> + let new_q = + { q with + queued_front= queued_front' ; + queued_back = new_queue ; + running = RunningMap.add task_id client_id running; + number_of_queued = q.number_of_queued - 1; + number_of_running = q.number_of_running + 1; + } + and found = + try Some (TasksMap.find task_id q.tasks) + with Caml.Not_found -> None + in new_q, Some task_id, found + | [] -> q, None, None + + +let del_client ~client_id q = + assert (ClientsSet.mem client_id q.clients); + { q with + clients = ClientsSet.remove client_id q.clients; + number_of_clients = q.number_of_clients - 1 + } + + +let end_task ~task_id ~client_id q = + let { running ; tasks ; _ } = + q + in + assert (ClientsSet.mem client_id q.clients); + let () = + let client_id_check = + try RunningMap.find task_id running with + Caml.Not_found -> failwith "Task already finished" + in + assert (client_id_check = client_id) + in + { q with + running = RunningMap.remove task_id running ; + number_of_running = q.number_of_running - 1 + } + +let del_task ~task_id q = + let { tasks ; _ } = + q + in + + if (TasksMap.mem task_id tasks) then + { q with + tasks = TasksMap.remove task_id tasks; + number_of_tasks = q.number_of_tasks - 1; + } + else + Printf.sprintf "Task %d is already deleted" (Id.Task.to_int task_id) + |> failwith + + + +let number_of_tasks q = + assert (q.number_of_tasks >= 0); + q.number_of_tasks + +let number_of_queued q = + assert (q.number_of_queued >= 0); + q.number_of_queued + +let number_of_running q = + assert (q.number_of_running >= 0); + q.number_of_running + +let number_of_clients q = + assert (q.number_of_clients >= 0); + q.number_of_clients + + +let to_string qs = + let { queued_back ; queued_front ; running ; tasks ; _ } = qs in + let q = + (List.map Id.Task.to_string queued_front) @ + (List.map Id.Task.to_string @@ List.rev queued_back) + |> String.concat " ; " + and r = + RunningMap.bindings running + |> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", " + ^(Id.Client.to_string c)^")") + |> String.concat " ; " + and t = + TasksMap.bindings tasks + |> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", \"" + ^c^"\")") + |> String.concat " ; " + in + Printf.sprintf "{ +Tasks : %d Queued : %d Running : %d Clients : %d +queued : { %s } +running : { %s } +tasks : [ %s + ] +}" +(number_of_tasks qs) (number_of_queued qs) (number_of_running qs) (number_of_clients qs) +q r t + + + +let test () = + let q = + create () + |> add_task ~task:"First Task" + |> add_task ~task:"Second Task" + in + let q, client_id = + add_client q + in + let q, task_id, task_content = + match pop_task ~client_id q with + | q, Some x, Some y -> q, Id.Task.to_int x, y + | _ -> assert false + in + Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content; + to_string q |> print_endline ; + let q, task_id, task_content = + match pop_task ~client_id q with + | q, Some x, Some y -> q, Id.Task.to_int x, y + | _ -> assert false + in + Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content; + let q, task_id, task_content = + match pop_task ~client_id q with + | q, None, None -> q, 0, "None" + | _ -> assert false + in + Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content; + q + |> to_string + |> print_endline + diff --git a/ocaml/Queuing_system.mli b/ocaml/Queuing_system.mli new file mode 100644 index 00000000..31689ed6 --- /dev/null +++ b/ocaml/Queuing_system.mli @@ -0,0 +1,63 @@ +module RunningMap : Map.S with type key = Id.Task.t +module TasksMap : Map.S with type key = Id.Task.t +module ClientsSet : Set.S with type elt = Id.Client.t + +type t = { + queued_front : Id.Task.t list ; + queued_back : Id.Task.t list ; + running : Id.Client.t RunningMap.t ; + tasks : string TasksMap.t ; + clients : ClientsSet.t ; + next_client_id : Id.Client.t ; + next_task_id : Id.Task.t ; + number_of_queued : int ; + number_of_running : int ; + number_of_tasks : int ; + number_of_clients : int ; +} + +(** Creates a new queuing system. Returns the new queue. *) +val create : unit -> t + +(** Add a new task represented as a string. Returns the queue with the added task. *) +val add_task : task:string -> t -> t + +(** Add a new client. Returns the queue and a new client_id. *) +val add_client : t -> t * Id.Client.t + +(** Pops a task from the queue. The task is set as running on client client_id. + Returns the queue, a task_id and the content of the task. If the queue contains + no task, the task_id and the task content are None. *) +val pop_task : + client_id:ClientsSet.elt -> t -> t * Id.Task.t option * string option + +(** Deletes a client from the queuing system *) +val del_client : client_id:ClientsSet.elt -> t -> t + +(** Deletes a client from the queuing system. The client is assumed to be a member + of the set of clients. Returns the queue without the removed client. *) +val end_task : task_id:RunningMap.key -> client_id:ClientsSet.elt -> t -> t + +(** Deletes a task from the queuing system. The task is assumed to be a member + of the map of tasks. Returns the queue without the removed task. *) +val del_task : task_id:TasksMap.key -> t -> t + +(** Returns the number of tasks, assumed >= 0 *) +val number_of_tasks : t -> int + +(** Returns the number of queued tasks, assumed >= 0 *) +val number_of_queued : t -> int + +(** Returns the number of running tasks, assumed >= 0 *) +val number_of_running : t -> int + +(** Returns the number of connected clients, assumed >= 0 *) +val number_of_clients : t -> int + +(** Prints the content of the queue *) +val to_string : t -> string + +(** Test function for debug *) +val test : unit -> unit + + diff --git a/ocaml/README.rst b/ocaml/README.rst new file mode 100644 index 00000000..4b39ccf7 --- /dev/null +++ b/ocaml/README.rst @@ -0,0 +1,13 @@ +=============== +OCaml scripts +=============== + +This directory contains all the scripts that control the input/output +with the user. + +All executables start with `qp_` and all tests start with `test_`. Modules +file names start with a capital letter. + +Info on how to extend the `qp_edit` tool is given in +`README_qp_edit.rst `_. + diff --git a/ocaml/README_qp_edit.rst b/ocaml/README_qp_edit.rst new file mode 100644 index 00000000..8af9cceb --- /dev/null +++ b/ocaml/README_qp_edit.rst @@ -0,0 +1,209 @@ +Adding a new block +================== + +In this section, we assume we will add the `New_keyword` keyword. + +Create the `Input_new_keyword.ml` file +-------------------------------------- + +Copy for example the `Input_full_ci.ml` file as a starting point. + +The template is the following, where `r_x`, `r_y`, ..., `last_r` are the records +of the block. + +.. code-block:: ocaml + + module New_keyword : sig + type t = + { r_x : Type_of_x.t + r_y : Y_type.t + ... + last_r : bool + } [@@deriving sexp] + ;; + val read : unit -> t + val write : t -> unit + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option + end = struct + type t = + { r_x : Type_of_x.t + r_y : Y_type.t + ... + last_r : bool + } [@@deriving sexp] + ;; + + let get_default = Qpackage.get_ezfio_default "new_keyword";; + + + ... + + end + +The following functions need to be defined + +.. code-block:: ocaml + + val read : unit -> t + val write : t -> unit + val to_rst : t -> Rst_string.t + val of_rst : Rst_string.t -> t option + + +The type `t` has to be defined in a same way in the `sig` and the `struct`. + +For each record of the type `t`, use types defined in the `Qptypes.ml` file as +much as possible. + +The `get_default` function will fetch the default values in the `ezfio_defaults` file +in the `new_keyword` block. + +For each record `r_x` of the type `t`, create a `read_r_x ()` function +and a `write_r_x r_x` function that performs the I/O in the EZFIO. +To set a default value in the `read_r_x` function, use the following template +(assuming that the `Type_of_x` is built from a `double precision` value in +the EZFIO file). + +.. code-block:: ocaml + + let read_r_x () = + if not (Ezfio.has_new_keyword_r_x ()) then + get_default "r_x" + |> Float.of_string + |> Ezfio.set_new_keyword_r_x + ; + Ezfio.get_new_keyword_r_x () + |> Type_of_x.of_float + ;; + + let write_r_x r_x = + Type_of_x.to_float r_x + |> Ezfio.set_new_keyword_r_x + ;; + + +Then, create a `read` and a `write` function as + +.. code-block:: ocaml + + let read () = + { r_x = read_r_x () ; + r_y = read_r_y () ; + ... + last_r = read_last_r () ; + } + ;; + + let write { r_x ; + r_y + ... + last_r ; + } = + write_r_x r_x; + write_r_y r_y; + ... + write_last_r last_r; + ;; + +Finally, create the functions to write an RST string as + +.. code-block:: ocaml + + let to_rst b = + Printf.sprintf " + You can put here some documentation as long as there is no equal sign. + The record entries should be indented on the right with a blank line + before and a blank line after, as they would be in a rst file. + + Here is the text for r_x + + r_x = %s + + And here is the text for r_y + + r_y = %s + + ... + Finally, the text for last_r + + last_r = %s + " + (Type_of_x.to_string b.r_x) + (Y_type.to_string b.r_y) + ... + (Bool.to_string b.last_r) + ;; + + +and you can use the generic `of_rst` function to read it back: + +.. code-block:: ocaml + + include Generic_input_of_rst;; + let of_rst = of_rst t_of_sexp;; + + + +Add module to `Input.ml` file +----------------------------- + +Append module to the `Input.ml` file. Use the name of the `Input_new_keyword.ml` without the +`.ml` suffix. + +.. code-block:: ocaml + + include Input_new_keyword;; + + +In the `qp_edit.ml` file +------------------------ + +vim search strings are given in brackets. + +1. (`/type keyword`) : Add a new entry to the keyword type corresponding to the block to add: + +.. code-block:: ocaml + + type keyword = + ... + | New_keyword + ;; + + + +2. (`/keyword_to_string`) : Add a new entry to the `keyword_to_string` function for the title of the block + +.. code-block:: ocaml + + let keyword_to_string = function + ... + | New_keyword -> "My new keyword" + ;; + + +3. (`/let get s`) : Add a new call to the to_rst function of the `Input.New_keyword` module + +.. code-block:: ocaml + + let get s = + let header = (make_header s) + and rst = let open Input in + match s with + ... + | New_keyword -> + New_keyword.(to_rst (read ())) + ... + + +4. (`/let set s`) : Add a new call to the of_rst function of the `Input.New_keyword` module + +.. code-block:: ocaml + + let open Input in + match s with + ... + | New_keyword -> write New_keyword.(of_rst, write) + ... + ;; + diff --git a/ocaml/Range.ml b/ocaml/Range.ml new file mode 100644 index 00000000..6b26eaa0 --- /dev/null +++ b/ocaml/Range.ml @@ -0,0 +1,85 @@ +open Sexplib.Std + +(* A range is a string of the type: + * + * "[36-53,72-107,126-131]" + * + * that should represent the list of integers + * [ 37 ; 37 ; 38 ; ... ; 52 ; 53 ; 72 ; 73 ; ... ; 106 ; 107 ; 126 ; 127 ; ... + * ; 130 ; 131 ] + * + * or it can be an integer +*) + + +type t = int list [@@deriving sexp] + +let to_int_list r = r + +let expand_range r = + match String_ext.lsplit2 ~on:'-' r with + | Some (s, f) -> + begin + let start = int_of_string s + and finish = int_of_string f + in + assert (start <= finish) ; + let rec do_work = function + | i when i=finish -> [ i ] + | i -> i::(do_work (i+1)) + in do_work start + end + | None -> + begin + match r with + | "" -> [] + | _ -> [int_of_string r] + end + + +let of_string s = + match s.[0] with + | '0' | '1' | '2' | '3' | '4' | '5' | '6' | '7' | '8' | '9' -> + [ int_of_string s ] + | _ -> + assert (s.[0] = '[') ; + assert (s.[(String.length s)-1] = ']') ; + let s = String.sub s 1 ((String.length s) - 2) in + let l = String_ext.split ~on:',' s in + let l = List.map expand_range l in + List.concat l + |> List.sort_uniq compare + + +let to_string l = + "[" ^ + (List.map string_of_int l + |> String.concat ",") ^ "]" +(* + let rec do_work buf symbol = function + | [] -> buf + | a::([] as t) -> + do_work (buf^symbol^(string_of_int a)) "" t + | a::(b::q as t) -> + if (b-a = 1) then + do_work buf "-" t + else + do_work (buf^symbol^","^(string_of_int b)) "" t + in + let result = + match l with + | [] -> "[]" + | h::t -> + do_work ("["^(string_of_int h)) "" l in + (String.sub result 0 ((String.length result)))^"]" + *) + + +let test_module () = + let s = "[72-107,36-53,126-131]" in + let l = of_string s in + print_string s ; print_newline () ; + List.iter (fun x -> Printf.printf "%d, " x) l ; print_newline () ; + to_string l |> print_string ; print_newline (); + + diff --git a/ocaml/Range.mli b/ocaml/Range.mli new file mode 100644 index 00000000..85c8fd8a --- /dev/null +++ b/ocaml/Range.mli @@ -0,0 +1,11 @@ +type t = int list [@@deriving sexp] + +(** A range is a sorted list of ints in an interval. + It is created using a string : + "[a-b]" : range between a and b (included) + "[a]" : the list with only one integer a + "a" : equivalent to "[a]" + *) +val of_string : string -> t +val to_string : t -> string +val to_int_list : t -> int list diff --git a/ocaml/String_ext.ml b/ocaml/String_ext.ml new file mode 100644 index 00000000..a2911ebe --- /dev/null +++ b/ocaml/String_ext.ml @@ -0,0 +1,142 @@ +include String + +(** Split a string on a given character *) +let split ?(on=' ') str = + split_on_char on str +(* + let rec do_work ?(accu=[]) ?(left="") = function + | "" -> List.rev (left::accu) + | s -> + let new_s = + (length s) - 1 + |> sub s 1 + in + if (s.[0] = on) then + let new_accu = + left :: accu + in + do_work ~accu:new_accu new_s + else + let new_left = + concat "" [ left ; make 1 s.[0] ] + in + do_work ~accu ~left:new_left new_s + in + do_work str +*) + + +(** Strip blanks on the left of a string *) +let ltrim s = + let rec do_work s l = + match s.[0] with + | '\n' + | ' ' -> do_work (sub s 1 (l-1)) (l-1) + | _ -> s + in + let l = + length s + in + if (l > 0) then + do_work s l + else + s + +(** Strip blanks on the right of a string *) +let rtrim s = + let rec do_work s l = + let newl = + l-1 + in + match s.[newl] with + | '\n' + | ' ' -> do_work (sub s 0 (newl)) (newl) + | _ -> s + in + let l = + length s + in + if (l > 0) then + do_work s l + else + s + + +(** Strip blanks on the right and left of a string *) +let strip = String.trim + + +(** Split a string in two pieces when a character is found the 1st time from the left *) +let lsplit2_exn ?(on=' ') s = + let length = + String.length s + in + let rec do_work i = + if (i = length) then + begin + raise Not_found + end + else if (s.[i] = on) then + ( String.sub s 0 i, + String.sub s (i+1) (length-i-1) ) + else + do_work (i+1) + in + do_work 0 + + +(** Split a string in two pieces when a character is found the 1st time from the right *) +let rsplit2_exn ?(on=' ') s = + let length = + String.length s + in + let rec do_work i = + if (i = -1) then + begin + raise Not_found + end + else if (s.[i] = on) then + ( String.sub s 0 i, + String.sub s (i+1) (length-i-1) ) + else + do_work (i-1) + in + do_work length + + +let lsplit2 ?(on=' ') s = + try + Some (lsplit2_exn ~on s) + with + | Not_found -> None + + +let rsplit2 ?(on=' ') s = + try + Some (rsplit2_exn ~on s) + with + | Not_found -> None + + +let to_list s = + Array.init (String.length s) (fun i -> s.[i]) + |> Array.to_list + + +let fold ~init ~f s = + to_list s + |> List.fold_left f init + + +let is_prefix ~prefix s = + let len = + String.length prefix + in + if len > String.length s then + false + else + prefix = String.sub s 0 len + + +let of_char c = + String.make 1 c diff --git a/ocaml/Symmetry.ml b/ocaml/Symmetry.ml new file mode 100644 index 00000000..eb4b637b --- /dev/null +++ b/ocaml/Symmetry.ml @@ -0,0 +1,187 @@ +open Qptypes +open Sexplib.Std + +type t = S|P|D|F|G|H|I|J|K|L [@@deriving sexp] + +let to_string = function + | S -> "S" + | P -> "P" + | D -> "D" + | F -> "F" + | G -> "G" + | H -> "H" + | I -> "I" + | J -> "J" + | K -> "K" + | L -> "L" + +let of_string = function + | "S" | "s" -> S + | "P" | "p" -> P + | "D" | "d" -> D + | "F" | "f" -> F + | "G" | "g" -> G + | "H" | "h" -> H + | "I" | "i" -> I + | "J" | "j" -> J + | "K" | "k" -> K + | "L" | "l" -> L + | x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L, +not "^x^".")) + +let of_char = function + | 'S' | 's' -> S + | 'P' | 'p' -> P + | 'D' | 'd' -> D + | 'F' | 'f' -> F + | 'G' | 'g' -> G + | 'H' | 'h' -> H + | 'I' | 'i' -> I + | 'J' | 'j' -> J + | 'K' | 'k' -> K + | 'L' | 'l' -> L + | x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L")) + +let to_l = function + | S -> Positive_int.of_int 0 + | P -> Positive_int.of_int 1 + | D -> Positive_int.of_int 2 + | F -> Positive_int.of_int 3 + | G -> Positive_int.of_int 4 + | H -> Positive_int.of_int 5 + | I -> Positive_int.of_int 6 + | J -> Positive_int.of_int 7 + | K -> Positive_int.of_int 8 + | L -> Positive_int.of_int 9 + + +let of_l i = + let i = Positive_int.to_int i in + match i with + | 0 -> S + | 1 -> P + | 2 -> D + | 3 -> F + | 4 -> G + | 5 -> H + | 6 -> I + | 7 -> J + | 8 -> K + | 9 -> L + | x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L")) + + +type st = t + + +module Xyz = struct + type t = { x: Positive_int.t ; + y: Positive_int.t ; + z: Positive_int.t } [@@deriving sexp] + type state_type = Null | X | Y | Z + + (** Builds an XYZ triplet from a string. + * The input string is like "x2z3" *) + let of_string s = + let flush state accu number = + let n = + if (number = "") then 1 + else (int_of_string number) + in + match state with + | X -> { x= Positive_int.(of_int ( (to_int accu.x) +n)); + y= accu.y ; + z= accu.z } + | Y -> { x= accu.x ; + y= Positive_int.(of_int ( (to_int accu.y) +n)); + z= accu.z } + | Z -> { x= accu.x ; + y= accu.y ; + z= Positive_int.(of_int ( (to_int accu.z) +n))} + | Null -> accu + in + let rec do_work state accu number = function + | [] -> flush state accu number + | 'X'::rest | 'x'::rest -> + let new_accu = flush state accu number in + do_work X new_accu "" rest + | 'Y'::rest | 'y'::rest -> + let new_accu = flush state accu number in + do_work Y new_accu "" rest + | 'Z'::rest | 'z'::rest -> + let new_accu = flush state accu number in + do_work Z new_accu "" rest + | c::rest -> do_work state accu (number^(String_ext.of_char c)) rest + in + String_ext.to_list s + |> do_work Null + { x=Positive_int.of_int 0 ; + y=Positive_int.of_int 0 ; + z=Positive_int.of_int 0 } "" + + + (** Transforms an XYZ triplet to a string *) + let to_string t = + let x = match (Positive_int.to_int t.x) with + | 0 -> "" + | 1 -> "x" + | i -> Printf.sprintf "x%d" i + and y = match (Positive_int.to_int t.y) with + | 0 -> "" + | 1 -> "y" + | i -> Printf.sprintf "y%d" i + and z = match (Positive_int.to_int t.z) with + | 0 -> "" + | 1 -> "z" + | i -> Printf.sprintf "z%d" i + in + let result = (x^y^z) in + if (result = "") then "s" + else result + + + (** Returns the l quantum number from a XYZ powers triplet *) + let get_l t = + let x = Positive_int.to_int t.x + and y = Positive_int.to_int t.y + and z = Positive_int.to_int t.z + in Positive_int.of_int (x+y+z) + + + (** Returns a list of XYZ powers for a given symmetry *) + let of_symmetry sym = + let l = Positive_int.to_int (to_l sym) in + let create_z xyz = + { x=xyz.x ; + y=xyz.y ; + z=Positive_int.(of_int (l-((to_int xyz.x)+(to_int xyz.y)))) + } + in + let rec create_y accu xyz = + let {x ; y ; z} = xyz in + match (Positive_int.to_int y) with + | 0 -> (create_z xyz)::accu + | i -> + let ynew = Positive_int.( (to_int y)-1 |> of_int) in + create_y ( (create_z xyz)::accu) { x ; y=ynew ; z} + in + let rec create_x accu xyz = + let {x ; y ; z} = xyz in + match (Positive_int.to_int x) with + | 0 -> (create_y [] xyz)@accu + | i -> + let xnew = Positive_int.( (to_int x)-1 |> of_int) in + let ynew = Positive_int.(l-(to_int xnew) |> of_int) + in + create_x ((create_y [] xyz)@accu) { x=xnew ; y=ynew ; z} + in + create_x [] { x=(to_l sym) ; y=Positive_int.of_int 0 ; + z=Positive_int.of_int 0 } + |> List.rev + + + (** Returns the symmetry corresponding to the XYZ triplet *) + let to_symmetry sym = of_l (get_l sym) + +end + diff --git a/ocaml/Symmetry.mli b/ocaml/Symmetry.mli new file mode 100644 index 00000000..2ab63003 --- /dev/null +++ b/ocaml/Symmetry.mli @@ -0,0 +1,36 @@ +type t = S | P | D | F | G | H | I | J | K | L [@@deriving sexp] + +(** Creatio from strings *) +val to_string : t -> string +val of_string : string -> t +val of_char : char -> t + +(** Connexion with l quantum number *) +val to_l : t -> Qptypes.Positive_int.t +val of_l : Qptypes.Positive_int.t -> t + +type st = t +module Xyz : + sig + type t = { + x : Qptypes.Positive_int.t; + y : Qptypes.Positive_int.t; + z : Qptypes.Positive_int.t; + } [@@deriving sexp] + + (** The string format contains the powers of x,y and z in a + format like "x2z3" *) + + val of_string : string -> t + val to_string : t -> string + + (** Returns the quantum number l *) + val get_l : t -> Qptypes.Positive_int.t + + (** Returns a list of XYZ powers for a given symmetry *) + val of_symmetry : st -> t list + + (** Returns the symmetry corresponding to the XYZ powers *) + val to_symmetry : t -> st + + end diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml new file mode 100644 index 00000000..4d48a2d0 --- /dev/null +++ b/ocaml/TaskServer.ml @@ -0,0 +1,884 @@ +open Core +open Qptypes + +module StringHashtbl = Hashtbl.Make(String) + +type pub_state = +| Waiting +| Running of string +| Stopped + +let pub_state_of_string = function +| "Waiting" -> Waiting +| "Stopped" -> Stopped +| s -> Running s + +let string_of_pub_state = function +| Waiting -> "Waiting" +| Stopped -> "Stopped" +| Running s -> s + + + +type t = +{ + queue : Queuing_system.t ; + state : Message.State.t option ; + address_tcp : Address.Tcp.t option ; + address_inproc : Address.Inproc.t option ; + progress_bar : Progress_bar.t option ; + running : bool; + accepting_clients : bool; + data : string StringHashtbl.t; +} + + + +let debug_env = + match Sys.getenv "QP_TASK_DEBUG" with + | Some x -> x <> "" + | None -> false + + +let debug str = + if debug_env then + Printf.eprintf "TASK : %s%!" str + + + +let zmq_context = + Zmq.Context.create () + +let () = + Zmq.Context.set_io_threads zmq_context 8 + + +let bind_socket ~socket_type ~socket ~port = + let rec loop = function + | 0 -> failwith @@ Printf.sprintf + "Unable to bind the %s socket to port : %d " + socket_type port + | -1 -> () + | i -> + try + Zmq.Socket.bind socket @@ Printf.sprintf "tcp://*:%d" port; + loop (-1) + with + | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_sec 1. ; loop (i-1) ) + | other_exception -> raise other_exception + in loop 60 + + +let hostname = lazy ( + try + Unix.gethostname () + with + | _ -> "localhost" +) + + +let ip_address = lazy ( + match Sys.getenv "QP_NIC" with + | None -> + begin + try + Lazy.force hostname + |> Unix.Inet_addr.of_string_or_getbyname + |> Unix.Inet_addr.to_string + with + | Unix.Unix_error _ -> + failwith "Unable to find IP address from host name." + end + | Some interface -> + begin + try + ok_exn Linux_ext.get_ipv4_address_for_interface interface + with + | Unix.Unix_error _ -> + Lazy.force hostname + |> Unix.Inet_addr.of_string_or_getbyname + |> Unix.Inet_addr.to_string + end +) + + +let reply_ok rep_socket = + Message.Ok_msg.create + |> Message.Ok_msg.to_string + |> Zmq.Socket.send rep_socket + +let reply_wrong_state rep_socket = + Message.Error_msg.create "Wrong state" + |> Message.Error_msg.to_string + |> Zmq.Socket.send rep_socket + + + +let stop ~port = + debug "STOP"; + let req_socket = + Zmq.Socket.create zmq_context Zmq.Socket.req + and address = + Printf.sprintf "tcp://localhost:%d" port + in + Zmq.Socket.set_linger_period req_socket 1_000_000; + Zmq.Socket.connect req_socket address; + + Message.Terminate (Message.Terminate_msg.create) + |> Message.to_string + |> Zmq.Socket.send req_socket ; + + let msg = + Zmq.Socket.recv req_socket + |> Message.of_string + in + let () = + match msg with + | Message.Ok _ -> () + | _ -> failwith "Problem in termination" + in + Zmq.Socket.set_linger_period req_socket 1_000; + Zmq.Socket.close req_socket + + +let new_job msg program_state rep_socket pair_socket = + + let state = + msg.Message.Newjob_msg.state + in + + let progress_bar = + Progress_bar.init + ~start_value:0. + ~end_value:1. + ~bar_length:20 + ~title:(Message.State.to_string state) + in + + let result = + { program_state with + state = Some state ; + progress_bar = Some progress_bar ; + address_tcp = Some msg.Message.Newjob_msg.address_tcp; + address_inproc = Some msg.Message.Newjob_msg.address_inproc; + accepting_clients = true; + } + in + reply_ok rep_socket; + string_of_pub_state Waiting + |> Zmq.Socket.send pair_socket ; + result + +let change_pub_state msg program_state rep_socket pair_socket = + let msg = + match msg with + | `Waiting -> Waiting + | `Stopped -> Stopped + | `Running -> + begin + let state = + match program_state.state with + | Some x -> x + | None -> failwith "Trying to change pub state while no job is ready" + in + Running (Message.State.to_string state) + end + in + reply_ok rep_socket; + string_of_pub_state msg + |> Zmq.Socket.send pair_socket ; + + program_state + +let force_state = + Message.State.of_string "force" + +let end_job msg program_state rep_socket pair_socket = + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + reply_ok rep_socket; + { + queue = Queuing_system.create (); + state = None ; + progress_bar = Progress_bar.clear (); + address_tcp = None; + address_inproc = None; + running = true; + accepting_clients = false; + data = StringHashtbl.create (); + } + + and wait n = + Printf.sprintf "waiting for %d slaves..." n + |> Message.Error_msg.create + |> Message.Error_msg.to_string + |> Zmq.Socket.send rep_socket ; + program_state + in + + match program_state.state with + | None -> failure () + | Some state -> + begin + if (msg.Message.Endjob_msg.state = force_state) then + begin + string_of_pub_state Waiting + |> Zmq.Socket.send pair_socket ; + success () + end + else if (msg.Message.Endjob_msg.state = state) then + begin + string_of_pub_state Waiting + |> Zmq.Socket.send pair_socket ; + if (Queuing_system.number_of_clients program_state.queue = 0) then + success () + else + wait (Queuing_system.number_of_clients program_state.queue) + end + else + failure () + end + + +let connect msg program_state rep_socket = + + let failure () = + reply_wrong_state rep_socket; + program_state + in + + if (not program_state.accepting_clients) then + failure () + else + match program_state.state with + | None -> failure () + | Some state -> + let push_address = + match msg with + | Message.Connect_msg.Tcp -> + begin + match program_state.address_tcp with + | Some address -> Address.Tcp address + | None -> failwith "Error: No TCP address" + end + | Message.Connect_msg.Inproc -> + begin + match program_state.address_inproc with + | Some address -> Address.Inproc address + | None -> failwith "Error: No inproc address" + end + | Message.Connect_msg.Ipc -> assert false + in + + let new_queue, client_id = + Queuing_system.add_client program_state.queue + in + Message.ConnectReply (Message.ConnectReply_msg.create + ~state:state ~client_id ~push_address) + |> Message.to_string + |> Zmq.Socket.send rep_socket ; + { program_state with + queue = new_queue + } + + +let disconnect msg program_state rep_socket = + + let state, client_id = + msg.Message.Disconnect_msg.state, + msg.Message.Disconnect_msg.client_id + in + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + + let new_program_state = + { program_state with + queue = Queuing_system.del_client ~client_id program_state.queue + } + in + Message.DisconnectReply (Message.DisconnectReply_msg.create ~state) + |> Message.to_string + |> Zmq.Socket.send rep_socket ; + new_program_state + + in + + match program_state.state with + | None -> assert false + | Some state' -> + begin + if (state = state') then + success () + else + failure () + end + +let del_task msg program_state rep_socket = + + let state, task_ids = + msg.Message.DelTask_msg.state, + msg.Message.DelTask_msg.task_ids + in + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + + let queue = + List.fold ~f:(fun queue task_id -> Queuing_system.del_task ~task_id queue) + ~init:program_state.queue task_ids + in + let accepting_clients = + (Queuing_system.number_of_queued queue > Queuing_system.number_of_clients queue) + in + let new_program_state = + { program_state with + accepting_clients ; + queue ; + } + in + let more = + (Queuing_system.number_of_tasks queue > 0) + in + Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_ids ~more) + |> Message.to_string + |> Zmq.Socket.send ~block:true rep_socket ; (** /!\ Has to be blocking *) + new_program_state + + in + + match program_state.state with + | None -> assert false + | Some state' -> + begin + if (state = state') then + success () + else + failure () + end + + + +let add_task msg program_state rep_socket = + + let state, tasks = + msg.Message.AddTask_msg.state, + msg.Message.AddTask_msg.tasks + in + + let increment_progress_bar = function + | Some bar -> Some (Progress_bar.increment_end bar) + | None -> None + in + + let result = + let new_queue, new_bar = + List.fold ~f:(fun (queue, bar) task -> + Queuing_system.add_task ~task queue, + increment_progress_bar bar) + ~init:(program_state.queue, program_state.progress_bar) tasks + in + { program_state with + queue = new_queue; + progress_bar = new_bar + } + in + reply_ok rep_socket; + result + + + +let get_task msg program_state rep_socket pair_socket = + + let state, client_id = + msg.Message.GetTask_msg.state, + msg.Message.GetTask_msg.client_id + in + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + + let queue, task_id, task = + Queuing_system.pop_task ~client_id program_state.queue + in + + let accepting_clients = + (Queuing_system.number_of_queued queue > + Queuing_system.number_of_clients queue) + in + + let no_task = + Queuing_system.number_of_queued queue = 0 + in + + if no_task then + string_of_pub_state Waiting + |> Zmq.Socket.send pair_socket + else + string_of_pub_state (Running (Message.State.to_string state)) + |> Zmq.Socket.send pair_socket; + + let new_program_state = + { program_state with + queue ; + accepting_clients; + } + in + + Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id) + |> Message.to_string + |> Zmq.Socket.send rep_socket ; + new_program_state + + in + + match program_state.state with + | None -> assert false + | Some state' -> + begin + if (state = state') then + success () + else + failure () + end + + + +let get_tasks msg program_state rep_socket pair_socket = + + let state, client_id, n_tasks = + msg.Message.GetTasks_msg.state, + msg.Message.GetTasks_msg.client_id, + Strictly_positive_int.to_int msg.Message.GetTasks_msg.n_tasks + in + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + + let rec build_list accu queue = function + | 0 -> queue, (List.rev accu) + | n -> + let new_queue, task_id, task = + Queuing_system.pop_task ~client_id queue + in + match (task_id, task) with + | Some task_id, Some task -> + build_list ( (Some task_id, task)::accu ) new_queue (n-1) + | _ -> build_list ( (None, "terminate")::accu ) queue 0 + in + + let new_queue, result = + build_list [] program_state.queue (n_tasks) + in + + let no_task = + Queuing_system.number_of_queued new_queue = 0 + in + + let accepting_clients = + (Queuing_system.number_of_queued new_queue > + Queuing_system.number_of_clients new_queue) + in + + if no_task then + string_of_pub_state Waiting + |> Zmq.Socket.send pair_socket + else + string_of_pub_state (Running (Message.State.to_string state)) + |> Zmq.Socket.send pair_socket; + + let new_program_state = + { program_state with + queue = new_queue; + accepting_clients; + } + in + + Message.GetTasksReply (Message.GetTasksReply_msg.create result) + |> Message.to_string_list + |> Zmq.Socket.send_all rep_socket ; + new_program_state + in + + match program_state.state with + | None -> assert false + | Some state' -> + begin + if (state = state') then + success () + else + failure () + end + + + +let task_done msg program_state rep_socket = + + let state, client_id, task_ids = + msg.Message.TaskDone_msg.state, + msg.Message.TaskDone_msg.client_id, + msg.Message.TaskDone_msg.task_ids + in + + let increment_progress_bar = function + | Some bar -> Some (Progress_bar.increment_cur bar) + | None -> None + in + + let failure () = + reply_wrong_state rep_socket; + program_state + + and success () = + let new_queue, new_bar = + List.fold ~f:(fun (queue, bar) task_id -> + Queuing_system.end_task ~task_id ~client_id queue, + increment_progress_bar bar) + ~init:(program_state.queue, program_state.progress_bar) task_ids + in + + let accepting_clients = + (Queuing_system.number_of_queued new_queue > + Queuing_system.number_of_clients new_queue) + in + + let result = + { program_state with + queue = new_queue; + progress_bar = new_bar; + accepting_clients + } + in + reply_ok rep_socket; + result + in + + match program_state.state with + | None -> assert false + | Some state' -> + begin + if (state = state') then + success () + else + failure () + end + + + +let put_data msg rest_of_msg program_state rep_socket = + + debug (Message.PutData_msg.to_string msg); + let state, key, value = + msg.Message.PutData_msg.state, + msg.Message.PutData_msg.key, + match rest_of_msg with + | [ x ] -> x + | _ -> failwith "Badly formed put_data message" + in + + let success () = + StringHashtbl.set program_state.data ~key ~data:value ; + Message.PutDataReply (Message.PutDataReply_msg.create ()) + |> Message.to_string + |> Zmq.Socket.send rep_socket; + program_state + + and failure () = + reply_wrong_state rep_socket; + program_state + in + + match program_state.state with + | None -> assert false + | Some state' -> + if (state = state') then + success () + else + failure () + + +let get_data msg program_state rep_socket = + + debug (Message.GetData_msg.to_string msg); + let state, key = + msg.Message.GetData_msg.state, + msg.Message.GetData_msg.key + in + + let success () = + let value = + match StringHashtbl.find program_state.data key with + | Some value -> value + | None -> "\000" + in + Message.GetDataReply (Message.GetDataReply_msg.create ~value) + |> Message.to_string_list + |> Zmq.Socket.send_all rep_socket; + program_state + + and failure () = + reply_wrong_state rep_socket; + program_state + in + + match program_state.state with + | None -> assert false + | Some state' -> + if (state = state') then + success () + else + failure () + + +let terminate program_state rep_socket = + reply_ok rep_socket; + { program_state with + address_tcp = None; + address_inproc = None; + running = false + } + + +let abort program_state rep_socket = + let queue, client_id = + Queuing_system.add_client program_state.queue + in + let rec aux accu queue = function + | 0 -> (queue, accu) + | rest -> + let new_queue, task_id, _ = + Queuing_system.pop_task ~client_id queue + in + let new_accu = + match task_id with + | Some task_id -> task_id::accu + | None -> accu + in + Queuing_system.number_of_queued new_queue + |> aux new_accu new_queue + in + let queue, tasks = + aux [] queue 1 + in + let queue = + List.fold ~f:(fun queue task_id -> + Queuing_system.end_task ~task_id ~client_id queue) + ~init:queue tasks + in + let queue = + List.fold ~f:(fun queue task_id -> Queuing_system.del_task ~task_id queue) + ~init:queue tasks + in + let queue = + Queuing_system.del_client ~client_id queue + in + reply_ok rep_socket; + + { program_state with + queue ; + accepting_clients = false; + } + + +let error msg program_state rep_socket = + Message.Error (Message.Error_msg.create msg) + |> Message.to_string + |> Zmq.Socket.send rep_socket ; + program_state + +let start_pub_thread ~port = + Thread.create (fun () -> + let timeout = + 1000 + in + + let pair_socket = + Zmq.Socket.create zmq_context Zmq.Socket.pair + and address = + "inproc://pair" + in + Zmq.Socket.connect pair_socket address; + + let pub_socket = + Zmq.Socket.create zmq_context Zmq.Socket.pub + in + bind_socket ~socket_type:"PUB" ~socket:pub_socket ~port; + + let pollitem = + Zmq.Poll.mask_of + [| (pair_socket, Zmq.Poll.In) |] + in + + let rec run state = + let new_state = + let polling = + Zmq.Poll.poll ~timeout pollitem + in + if (polling.(0) = Some Zmq.Poll.In) then + Zmq.Socket.recv ~block:false pair_socket + |> pub_state_of_string + else + state + in + Zmq.Socket.send pub_socket @@ string_of_pub_state new_state; + match state with + | Stopped -> () + | _ -> run new_state + in + run Waiting; + Zmq.Socket.set_linger_period pair_socket 1000 ; + Zmq.Socket.close pair_socket; + Zmq.Socket.set_linger_period pub_socket 1000 ; + Zmq.Socket.close pub_socket; + ) + +let run ~port = + + (** Bind inproc socket for changing state of pub *) + let pair_socket = + Zmq.Socket.create zmq_context Zmq.Socket.pair + and address = + "inproc://pair" + in + Zmq.Socket.bind pair_socket address; + + let pub_thread = + start_pub_thread ~port:(port+1) () + in + + (** Bind REP socket *) + let rep_socket = + Zmq.Socket.create zmq_context Zmq.Socket.rep + in + Zmq.Socket.set_linger_period rep_socket 1_000_000; + bind_socket "REP" rep_socket port; + + let initial_program_state = + { queue = Queuing_system.create () ; + running = true ; + state = None; + address_tcp = None; + address_inproc = None; + progress_bar = None ; + accepting_clients = false; + data = StringHashtbl.create (); + } + in + + (** ZMR polling item *) + let pollitem = + Zmq.Poll.mask_of + [| (rep_socket, Zmq.Poll.In) |] + in + + let address = + Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port + in + Printf.printf "Task server running : %s\n%!" address; + + + (** Main loop *) + let rec main_loop program_state = function + | false -> () + | true -> + let polling = + Zmq.Poll.poll ~timeout:1000 pollitem + in + if (polling.(0) <> Some Zmq.Poll.In) then + main_loop program_state true + else + begin + let program_state = + match program_state.progress_bar with + | None -> program_state + | Some bar -> + if bar.Progress_bar.dirty then + { program_state with + progress_bar = Some (Progress_bar.display bar) + } + else + program_state + in + + (** Extract message *) + let raw_message, rest = + match Zmq.Socket.recv_all rep_socket with + | x :: rest -> x, rest + | [] -> failwith "Badly formed message" + in + let message = + Message.of_string raw_message + in + + (** Debug input *) + let () = + if debug_env then + begin + Printf.sprintf "q:%d r:%d n:%d c:%d : %s\n%!" + (Queuing_system.number_of_queued program_state.queue) + (Queuing_system.number_of_running program_state.queue) + (Queuing_system.number_of_tasks program_state.queue) + (Queuing_system.number_of_clients program_state.queue) + (Message.to_string message) + |> debug + end + in + + let new_program_state = + try + match program_state.state, message with + | _ , Message.Terminate _ -> terminate program_state rep_socket + | _ , Message.Abort _ -> abort program_state rep_socket + | _ , Message.PutData x -> put_data x rest program_state rep_socket + | _ , Message.GetData x -> get_data x program_state rep_socket + | None , Message.Newjob x -> new_job x program_state rep_socket pair_socket + | _ , Message.Newjob _ -> error "A job is already running" program_state rep_socket + | Some _, Message.Endjob x -> end_job x program_state rep_socket pair_socket + | Some _, Message.SetRunning -> change_pub_state `Running program_state rep_socket pair_socket + | _, Message.SetWaiting -> change_pub_state `Waiting program_state rep_socket pair_socket + | _, Message.SetStopped -> change_pub_state `Stopped program_state rep_socket pair_socket + | None , _ -> error "No job is running" program_state rep_socket + | Some _, Message.Connect x -> connect x program_state rep_socket + | Some _, Message.Disconnect x -> disconnect x program_state rep_socket + | Some _, Message.AddTask x -> add_task x program_state rep_socket + | Some _, Message.DelTask x -> del_task x program_state rep_socket + | Some _, Message.GetTask x -> get_task x program_state rep_socket pair_socket + | Some _, Message.GetTasks x -> get_tasks x program_state rep_socket pair_socket + | Some _, Message.TaskDone x -> task_done x program_state rep_socket + | _ , _ -> + error ("Invalid message : "^(Message.to_string message)) program_state rep_socket + with + | Failure f -> + error (f^" : "^raw_message) program_state rep_socket + | Assert_failure (f,i,j) -> + error (Printf.sprintf "%s:%d:%d : %s" f i j raw_message) program_state rep_socket + + in + main_loop new_program_state new_program_state.running + end + in main_loop initial_program_state true; + + Zmq.Socket.send pair_socket @@ string_of_pub_state Stopped; + Thread.join pub_thread; + Zmq.Socket.close rep_socket + + + + + diff --git a/ocaml/TaskServer.mli b/ocaml/TaskServer.mli new file mode 100644 index 00000000..e3801423 --- /dev/null +++ b/ocaml/TaskServer.mli @@ -0,0 +1,78 @@ +type t = +{ + queue : Queuing_system.t ; + state : Message.State.t option ; + address_tcp : Address.Tcp.t option ; + address_inproc : Address.Inproc.t option ; + progress_bar : Progress_bar.t option ; + running : bool; + accepting_clients : bool; + data : (string, string) Core.Hashtbl.t ; +} + + +(** {1} Debugging *) + +(** Fetch the QP_TASK_DEBUG environment variable *) +val debug_env : bool + +(** Print a debug message *) +val debug : string -> unit + +(** {1} Zmq *) + +(** ZeroMQ context *) +val zmq_context : Zmq.Context.t + +(** Bind a Zmq socket to a TCP port and to an IPC file /tmp/qp_run. *) +val bind_socket : + socket_type:string -> socket:'a Zmq.Socket.t -> port:int -> unit + +(** Name of the host on which the server runs *) +val hostname : string lazy_t + +(** IP address of the current host *) +val ip_address : string lazy_t + +(** Standard messages *) +val reply_ok : [> `Req ] Zmq.Socket.t -> unit +val reply_wrong_state : [> `Req ] Zmq.Socket.t -> unit + +(** Stop server *) +val stop : port:int -> unit + +(** {1} Server functions *) + +(** Create a new job *) +val new_job : Message.Newjob_msg.t -> t -> [> `Req ] Zmq.Socket.t -> [> `Pair] Zmq.Socket.t -> t + +(** Finish a running job *) +val end_job : Message.Endjob_msg.t -> t -> [> `Req ] Zmq.Socket.t -> [> `Pair] Zmq.Socket.t -> t + +(** Connect a client *) +val connect: Message.Connect_msg.t -> t -> [> `Req ] Zmq.Socket.t -> t + +(** Disconnect a client *) +val disconnect: Message.Disconnect_msg.t -> t -> [> `Req ] Zmq.Socket.t -> t + +(** Add a task to the pool *) +val add_task: Message.AddTask_msg.t -> t -> [> `Req ] Zmq.Socket.t -> t + +(** Mark the task as done by the client *) +val task_done: Message.TaskDone_msg.t -> t -> [> `Req ] Zmq.Socket.t -> t + +(** Delete a task when it has been pulled by the collector *) +val del_task: Message.DelTask_msg.t -> t -> [> `Req ] Zmq.Socket.t -> t + +(** The client get a new task to execute *) +val get_task: Message.GetTask_msg.t -> t -> [> `Req ] Zmq.Socket.t -> [> `Pair] Zmq.Socket.t -> t + +(** Terminate server *) +val terminate : t -> [> `Req ] Zmq.Socket.t -> t + +(** Reply an Error message *) +val error : string -> t -> [> `Req ] Zmq.Socket.t -> t + +(** Run server *) +val run : port:int -> unit + diff --git a/ocaml/To_md5.ml b/ocaml/To_md5.ml new file mode 100644 index 00000000..bc6608f9 --- /dev/null +++ b/ocaml/To_md5.ml @@ -0,0 +1,11 @@ +open Qptypes +open Sexplib + +let to_md5 sexp_of_t t = + sexp_of_t t + |> Sexp.to_string + |> Cryptokit.hash_string (Cryptokit.Hash.md5 ()) + |> Cryptokit.transform_string (Cryptokit.Hexa.encode ()) + |> MD5.of_string +;; + diff --git a/ocaml/Units.ml b/ocaml/Units.ml new file mode 100644 index 00000000..ab0e944c --- /dev/null +++ b/ocaml/Units.ml @@ -0,0 +1,11 @@ + +type units = +| Bohr +| Angstrom +;; + +let angstrom_to_bohr = 1. /. 0.52917721092 +let bohr_to_angstrom = 0.52917721092 +;; + + diff --git a/ocaml/Units.mli b/ocaml/Units.mli new file mode 100644 index 00000000..eff3fb23 --- /dev/null +++ b/ocaml/Units.mli @@ -0,0 +1,7 @@ +type units = Bohr | Angstrom + +(** Conversion functions *) +val angstrom_to_bohr : float +val bohr_to_angstrom : float + + diff --git a/ocaml/Zmatrix.ml b/ocaml/Zmatrix.ml new file mode 100644 index 00000000..9e6ab2f8 --- /dev/null +++ b/ocaml/Zmatrix.ml @@ -0,0 +1,315 @@ +open Qptypes + +module StringMap = Map.Make(String) + +type atom_id = int +type angle = Label of string | Value of float +type distance = Label of string | Value of float +type dihedral = Label of string | Value of float + +let pi = acos (-1.) +let to_radian = pi /. 180. + +let rec in_range (xmin, xmax) x = + if (x <= xmin) then + in_range (xmin, xmax) (x -. xmin +. xmax ) + else if (x > xmax) then + in_range (xmin, xmax) (x -. xmax +. xmin ) + else + x + +let atom_id_of_int : int -> atom_id = + fun x -> ( assert (x>0) ; x) + +let distance_of_float : float -> distance = + fun x -> ( assert (x>=0.) ; Value x) + +let angle_of_float : float -> angle = + fun x -> Value (in_range (-180., 180.) x) + +let dihedral_of_float : float -> dihedral = + fun x -> Value (in_range (-360., 360.) x) + + +let atom_id_of_string : string -> atom_id = + fun i -> atom_id_of_int @@ int_of_string i + +let distance_of_string : string -> distance = + fun s -> + try + distance_of_float @@ float_of_string s + with _ -> Label s + +let angle_of_string : string -> angle = + fun s -> + try + angle_of_float @@ float_of_string s + with _ -> Label s + +let dihedral_of_string : string -> dihedral = + fun s -> + try + dihedral_of_float @@ float_of_string s + with _ -> Label s + + +let int_of_atom_id : atom_id -> int = fun x -> x + +let float_of_distance : float StringMap.t -> distance -> float = + fun map -> function + | Value x -> x + | Label s -> StringMap.find s map + +let float_of_angle : float StringMap.t -> angle -> float = + fun map -> function + | Value x -> x + | Label s -> StringMap.find s map + +let float_of_dihedral : float StringMap.t -> dihedral -> float = + fun map -> function + | Value x -> x + | Label s -> StringMap.find s map + + +type line = +| First of Element.t +| Second of (Element.t * distance) +| Third of (Element.t * atom_id * distance * atom_id * angle) +| Other of (Element.t * atom_id * distance * atom_id * angle * atom_id * dihedral ) +| Coord of (string * float) + + +let string_of_line map = + let f_r = float_of_distance map + and f_a = float_of_angle map + and f_d = float_of_dihedral map + and i_i = int_of_atom_id + in function +| First e -> Printf.sprintf "%-3s" (Element.to_string e) +| Second (e, r) -> Printf.sprintf "%-3s %5d %f" (Element.to_string e) 1 (f_r r) +| Third (e, i, r, j, a) -> Printf.sprintf "%-3s %5d %f %5d %f" (Element.to_string e) (i_i i) (f_r r) (i_i j) (f_a a) +| Other (e, i, r, j, a, k, d) -> Printf.sprintf "%-3s %5d %f %5d %f %5d %f" (Element.to_string e) (i_i i) (f_r r) (i_i j) (f_a a) (i_i k) (f_d d) +| Coord (c, f) -> Printf.sprintf "%s %f" c f + + +let line_of_string l = + let line_clean = + Str.split (Str.regexp " ") l + |> List.filter (fun x -> x <> "") + in + match line_clean with + | e :: [] -> First (Element.of_string e) + | e :: i :: r :: [] -> Second + (Element.of_string e, + distance_of_string r) + | e :: i :: r :: j :: a :: [] -> Third + (Element.of_string e, + atom_id_of_string i, + distance_of_string r, + atom_id_of_string j, + angle_of_string a) + | e :: i :: r :: j :: a :: k :: d :: [] -> Other + (Element.of_string e, + atom_id_of_string i, + distance_of_string r, + atom_id_of_string j, + angle_of_string a, + atom_id_of_string k, + dihedral_of_string d) + | c :: f :: [] -> Coord (c, float_of_string f) + | _ -> failwith ("Syntax error: "^l) + + +type t = (line array * float StringMap.t) + +let of_string t = + let l = + Str.split (Str.regexp "\n") t + |> List.map String.trim + |> List.filter (fun x -> x <> "") + |> List.map line_of_string + in + + let l = + match l with + | First _ :: Second _ :: Third _ :: _ + | First _ :: Second _ :: Coord _ :: [] + | First _ :: Second _ :: [] + | First _ :: [] -> l + | _ -> failwith "Syntax error" + in + + let (l, m) = + let rec work lst map = function + | (First _ as x) :: rest + | (Second _ as x) :: rest + | (Third _ as x) :: rest + | (Other _ as x) :: rest -> work (x::lst) map rest + | (Coord (c,f)) :: rest -> work lst (StringMap.add c f map) rest + | [] -> (List.rev lst, map) + in + work [] (StringMap.empty) l + in + (Array.of_list l, m) + + +(** Linear algebra *) + +let (|-) (x,y,z) (x',y',z') = + ( x-.x', y-.y', z-.z' ) + +let (|+) (x,y,z) (x',y',z') = + ( x+.x', y+.y', z+.z' ) + +let (|.) s (x,y,z) = + ( s*.x, s*.y, s*.z ) + +let dot (x,y,z) (x',y',z') = + x*.x' +. y*.y' +. z*.z' + +let norm u = + sqrt @@ dot u u + +let normalized u = + 1. /. (norm u) |. u + +let cross (x,y,z) (x',y',z') = + ((y *. z' -. z *. y'), -. (x *. z' -. z *. x'), (x *. y' -. y *. x')) + +let rotation_matrix axis angle = + (* Euler-Rodrigues formula for rotation matrix, taken from + https://github.com/jevandezande/zmatrix/blob/master/converter.py + *) + let a = + (cos (angle *. to_radian *. 0.5)) + in + let (b, c, d) = + (-. sin (angle *. to_radian *. 0.5)) |. (normalized axis) + in + Array.of_list @@ + [(a *. a +. b *. b -. c *. c -. d *. d, + 2. *. (b *. c -. a *. d), + 2. *. (b *. d +. a *. c)); + (2. *. (b *. c +. a *. d), + a *. a +. c *. c -.b *. b -. d *. d, + 2. *. (c *. d -. a *. b)); + (2. *. (b *. d -. a *. c), + 2. *. (c *. d +. a *. b), + a *. a +. d *. d -. b *. b -. c *. c)] + + + +let apply_rotation_matrix rot u = + (dot rot.(0) u, dot rot.(1) u, dot rot.(2) u) + +let center_of_mass l = +let (x,y,z) = + let sum_mass, com = + Array.fold_left (fun (s,com) (e,x,y,z) -> + let mass = + Positive_float.to_float @@ Element.mass e + in + (s +. mass, ( mass |. (x,y,z) ) |+ com) ) + (0., (0.,0.,0.)) l + in + (1. /. sum_mass) |. com +in +Printf.printf "%f %f %f\n" x y z ; (x,y,z) + +let to_xyz (z,map) = + let result = + Array.make (Array.length z) None + in + + let get_cartesian_coord i = + match result.(i-1) with + | None -> failwith @@ Printf.sprintf "Atom %d is defined in the future" i + | Some (_, x, y, z) -> (x, y, z) + in + + + let append_line i' = + match z.(i') with + | First e -> + result.(i') <- Some (e, 0., 0., 0.) + | Second (e, r) -> + let r = + float_of_distance map r + in + result.(i') <- Some (e, 0., 0., r) + | Third (e, i, r, j, a) -> + begin + let i, r, j, a = + int_of_atom_id i, + float_of_distance map r, + int_of_atom_id j, + float_of_angle map a + in + let ui, uj = + get_cartesian_coord i, + get_cartesian_coord j + in + let u_ij = + (uj |- ui) + in + let rot = + rotation_matrix (0., 1., 0.) a + in + let new_vec = + apply_rotation_matrix rot ( r |. (normalized u_ij)) + in + let (x, y, z) = + new_vec |+ ui + in + result.(i') <- Some (e, x, y, z) + end + | Other (e, i, r, j, a, k, d) -> + begin + let i, r, j, a, k, d = + int_of_atom_id i, + float_of_distance map r, + int_of_atom_id j, + float_of_angle map a, + int_of_atom_id k, + float_of_dihedral map d + in + let ui, uj, uk = + get_cartesian_coord i, + get_cartesian_coord j, + get_cartesian_coord k + in + let u_ij, u_kj = + (uj |- ui) , (uj |- uk) + in + let normal = + cross u_ij u_kj + in + let new_vec = + r |. (normalized u_ij) + |> apply_rotation_matrix (rotation_matrix normal a) + |> apply_rotation_matrix (rotation_matrix u_ij d) + in + let (x, y, z) = + new_vec |+ ui + in + result.(i') <- Some (e, x, y, z) + end + | Coord _ -> () + in + Array.iteri (fun i _ -> append_line i) z; + let result = + Array.map (function + | Some x -> x + | None -> failwith "Some atoms were not defined" ) result + in + Array.to_list result + + +let to_xyz_string (l,map) = + String.concat "\n" + ( to_xyz (l,map) + |> List.map (fun (e,x,y,z) -> + Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z) ) + + + diff --git a/ocaml/_tags b/ocaml/_tags new file mode 100644 index 00000000..42843d25 --- /dev/null +++ b/ocaml/_tags @@ -0,0 +1,3 @@ +true: package(core,cryptokit,zmq,str,ppx_sexp_conv,ppx_deriving,getopt) +true: thread +false: profile diff --git a/ocaml/create_git_sha1.sh b/ocaml/create_git_sha1.sh new file mode 100755 index 00000000..35cbb7d5 --- /dev/null +++ b/ocaml/create_git_sha1.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2) +DATE=$(git log -1 | grep Date | cut -d ':' -f 2-) +MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g') +cat << EOF > Git.ml +open Core +let sha1 = "$SHA1" |> String_ext.strip +let date = "$DATE" |> String_ext.strip +let message = "$MESSAGE" |> String_ext.strip +EOF + diff --git a/ocaml/element_create_db.ml b/ocaml/element_create_db.ml new file mode 100644 index 00000000..7d3e26f4 --- /dev/null +++ b/ocaml/element_create_db.ml @@ -0,0 +1,27 @@ +open Core +open Qptypes +open Element + +let () = + let indices = + Array.init 78 (fun i -> i) + in + Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt") + ~f:(fun out_channel -> + Array.init 110 ~f:(fun i -> + let element = + try + Some (of_charge (Charge.of_int i)) + with + | _ -> None + in + match element with + | None -> "" + | Some x -> Printf.sprintf "%3d %3s %s %f\n" + i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x ) + ) + |> Array.to_list + |> String.concat ~sep:"" + |> Out_channel.output_string out_channel + ) + diff --git a/ocaml/myocamlbuild.ml b/ocaml/myocamlbuild.ml new file mode 100644 index 00000000..8282e794 --- /dev/null +++ b/ocaml/myocamlbuild.ml @@ -0,0 +1,12 @@ +open Ocamlbuild_plugin;; + +dispatch begin function + | Before_rules -> + begin + end + | After_rules -> + begin + flag ["ocaml";"compile";"native";"gprof"] (S [ A "-p"]); + end + | _ -> () +end diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml new file mode 100644 index 00000000..c31bf933 --- /dev/null +++ b/ocaml/qp_create_ezfio.ml @@ -0,0 +1,745 @@ +open Qputils +open Qptypes +open Core + +type element = +| Element of Element.t +| Int_elem of (Nucl_number.t * Element.t) + +(** Handle dummy atoms placed on bonds *) +let dummy_centers ~threshold ~molecule ~nuclei = + let d = + Molecule.distance_matrix molecule + in + let n = + Array.length d + in + let nuclei = + Array.of_list nuclei + in + let rec aux accu = function + | (-1,_) -> accu + | (i,-1) -> aux accu (i-1,i-1) + | (i,j) when (i>j) -> + let new_accu = + let x,y = + Element.covalent_radius (nuclei.(i)).Atom.element |> Positive_float.to_float, + Element.covalent_radius (nuclei.(j)).Atom.element |> Positive_float.to_float + in + let r = + ( x +. y ) *. threshold + in + if d.(i).(j) < r then + (i,x,j,y,d.(i).(j)) :: accu + else + accu + in aux new_accu (i,j-1) + | (i,j) when (i=j) -> aux accu (i,j-1) + | _ -> assert false + in + aux [] (n-1,n-1) + |> List.map ~f:(fun (i,x,j,y,r) -> + let f = + x /. (x +. y) + in + let u = + Point3d.of_tuple ~units:Units.Bohr + ( nuclei.(i).Atom.coord.Point3d.x +. + (nuclei.(j).Atom.coord.Point3d.x -. nuclei.(i).Atom.coord.Point3d.x) *. f, + nuclei.(i).Atom.coord.Point3d.y +. + (nuclei.(j).Atom.coord.Point3d.y -. nuclei.(i).Atom.coord.Point3d.y) *. f, + nuclei.(i).Atom.coord.Point3d.z +. + (nuclei.(j).Atom.coord.Point3d.z -. nuclei.(i).Atom.coord.Point3d.z) *. f) + in + Atom.{ element = Element.X ; charge = Charge.of_int 0 ; coord = u } + ) + + +(** Returns the list of available basis sets *) +let list_basis () = + let basis_list = + let ic = Pervasives.open_in (Qpackage.root ^ "/data/basis/00_README.rst") in + let n = Pervasives.in_channel_length ic in + let s = Bytes.create n in + Pervasives.really_input ic s 0 n; + Pervasives.close_in ic; + Bytes.to_string s + |> String.split ~on:'\n' + |> List.filter ~f:(fun line -> String.length line > 1 && line.[0] <> '#') + |> List.map ~f:(fun line -> + match String.split ~on:'\'' line with + | file :: name :: descr :: _ -> + Printf.sprintf "%s\n %s\n %s\n\n" file name (String.strip descr) + | _ -> assert false + ) + in + List.sort basis_list ~compare:String.ascending + + +(** Run the program *) +let run ?o b au c d m p cart xyz_file = + + (* Read molecule *) + let molecule = + if au then + (Molecule.of_file xyz_file ~charge:(Charge.of_int c) + ~multiplicity:(Multiplicity.of_int m) ~units:Units.Bohr) + else + (Molecule.of_file xyz_file ~charge:(Charge.of_int c) + ~multiplicity:(Multiplicity.of_int m) ) + in + let dummy = + dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei + in + let nuclei = + molecule.Molecule.nuclei @ dummy + in + + + (********** + Basis set + **********) + + let basis_table = + Hashtbl.Poly.create () + in + + (* Open basis set channels *) + let basis_channel element = + let key = + match element with + | Element e -> Element.to_string e + | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) + in + match Hashtbl.find basis_table key with + | Some in_channel -> + in_channel + | None -> raise Caml.Not_found + in + + let temp_filename = + Filename.temp_file "qp_create_" ".basis" + in + let () = + Sys.remove temp_filename + in + + let fetch_channel basis = + let long_basis = + Qpackage.root ^ "/data/basis/" ^ basis + in + match + Sys.is_file basis, + Sys.is_file long_basis + with + | `Yes, _ -> In_channel.create basis + | `No , `Yes -> In_channel.create long_basis + | _ -> failwith ("Basis "^basis^" not found") + in + + let rec build_basis = function + | [] -> () + | elem_and_basis_name :: rest -> + begin + match (String.lsplit2 ~on:':' elem_and_basis_name) with + | None -> (* Principal basis *) + begin + let basis = + elem_and_basis_name + in + let new_channel = + fetch_channel basis + in + List.iter nuclei ~f:(fun elem-> + let key = + Element.to_string elem.Atom.element + in + match Hashtbl.add basis_table ~key:key ~data:new_channel with + | `Ok -> () + | `Duplicate -> () + ) + end + | Some (key, basis) -> (*Aux basis *) + begin + let elem = + try + Element (Element.of_string key) + with Element.ElementError _ -> + let result = + match (String.split ~on:',' key) with + | i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k) + | _ -> failwith "Expected format is int,Element:basis" + in Int_elem result + and basis = + String.lowercase basis + in + let key = + match elem with + | Element e -> Element.to_string e + | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) + in + let new_channel = + fetch_channel basis + in + begin + match Hashtbl.add basis_table ~key:key ~data:new_channel with + | `Ok -> () + | `Duplicate -> + let e = + match elem with + | Element e -> e + | Int_elem (_,e) -> e + in + failwith ("Duplicate definition of basis for "^(Element.to_long_string e)) + end + end + end; + build_basis rest + in + String.split ~on:'|' b + |> List.rev_map ~f:String.strip + |> build_basis; + + + + (*************** + Pseudopotential + ***************) + + let pseudo_table = + Hashtbl.Poly.create () + in + + (* Open pseudo channels *) + let pseudo_channel element = + let key = + Element.to_string element + in + Hashtbl.find pseudo_table key + in + let temp_filename = + Filename.temp_file "qp_create_" ".pseudo" + in + let () = + Sys.remove temp_filename + in + + let fetch_channel pseudo = + let long_pseudo = + Qpackage.root ^ "/data/pseudo/" ^ pseudo + in + match + Sys.is_file pseudo, + Sys.is_file long_pseudo + with + | `Yes, _ -> In_channel.create pseudo + | `No , `Yes -> In_channel.create long_pseudo + | _ -> failwith ("Pseudo file "^pseudo^" not found.") + in + + let rec build_pseudo = function + | [] -> () + | elem_and_pseudo_name :: rest -> + begin + match (String.lsplit2 ~on:':' elem_and_pseudo_name) with + | None -> (* Principal pseudo *) + begin + let pseudo = + elem_and_pseudo_name + in + let new_channel = + fetch_channel pseudo + in + List.iter nuclei ~f:(fun elem-> + let key = + Element.to_string elem.Atom.element + in + match Hashtbl.add pseudo_table ~key:key ~data:new_channel with + | `Ok -> () + | `Duplicate -> () + ) + end + | Some (key, pseudo) -> (*Aux pseudo *) + begin + let elem = + Element.of_string key + and pseudo = + String.lowercase pseudo + in + let key = + Element.to_string elem + in + let new_channel = + fetch_channel pseudo + in + begin + match Hashtbl.add pseudo_table ~key:key ~data:new_channel with + | `Ok -> () + | `Duplicate -> failwith ("Duplicate definition of pseudo for "^(Element.to_long_string elem)) + end + end + end; + build_pseudo rest + in + let () = + match p with + | None -> () + | Some p -> + String.split ~on:'|' p + |> List.rev_map ~f:String.strip + |> build_pseudo + in + + (* Build EZFIO File name *) + let ezfio_file = + match o with + | Some x -> x + | None -> + begin + match String.rsplit2 ~on:'.' xyz_file with + | Some (x,"xyz") + | Some (x,"zmt") -> x^".ezfio" + | _ -> xyz_file^".ezfio" + end + in + if Sys.file_exists_exn ezfio_file then + failwith (ezfio_file^" already exists"); + + let write_file () = + (* Create EZFIO *) + Ezfio.set_file ezfio_file; + + (* Write Pseudo *) + let pseudo = + List.map nuclei ~f:(fun x -> + match pseudo_channel x.Atom.element with + | Some channel -> Pseudo.read_element channel x.Atom.element + | None -> Pseudo.empty x.Atom.element + ) + in + + let molecule = + let n_elec_to_remove = + List.fold pseudo ~init:0 ~f:(fun accu x -> + accu + (Positive_int.to_int x.Pseudo.n_elec)) + in + { Molecule.elec_alpha = + (Elec_alpha_number.to_int molecule.Molecule.elec_alpha) + - n_elec_to_remove/2 + |> Elec_alpha_number.of_int; + Molecule.elec_beta = + (Elec_beta_number.to_int molecule.Molecule.elec_beta) + - (n_elec_to_remove - n_elec_to_remove/2) + |> Elec_beta_number.of_int; + Molecule.nuclei = + let charges = + List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec + |> Float.of_int) + |> Array.of_list + in + List.mapi molecule.Molecule.nuclei ~f:(fun i x -> + { x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i) + |> Charge.of_float } + ) + } + in + let nuclei = + molecule.Molecule.nuclei @ dummy + in + + + (* Write Electrons *) + Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int + molecule.Molecule.elec_alpha ) ; + Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int + molecule.Molecule.elec_beta ) ; + + (* Write Nuclei *) + let labels = + List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei + and charges = + List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei + and coords = + (List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @ + (List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @ + (List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in + let nucl_num = (List.length labels) in + Ezfio.set_nuclei_nucl_num nucl_num ; + Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| nucl_num |] ~data:labels); + Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| nucl_num |] ~data:charges); + Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords); + + + (* Write pseudopotential *) + let () = + match p with + | None -> Ezfio.set_pseudo_do_pseudo false + | _ -> Ezfio.set_pseudo_do_pseudo true + in + + let klocmax = + List.fold pseudo ~init:0 ~f:(fun accu x -> + let x = + List.length x.Pseudo.local + in + if (x > accu) then x + else accu + ) + and lmax = + List.fold pseudo ~init:0 ~f:(fun accu x -> + let x = + List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) -> + let x = + Positive_int.to_int x.Pseudo.GaussianPrimitive_non_local.proj + in + if (x > accu) then x + else accu + ) + in + if (x > accu) then x + else accu + ) + in + + let kmax = + Array.init (lmax+1) ~f:(fun i-> + List.map pseudo ~f:(fun x -> + List.filter x.Pseudo.non_local ~f:(fun (y,_) -> + (Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i) + |> List.length ) + |> List.fold ~init:0 ~f:(fun accu x -> + if accu > x then accu else x) + ) + |> Array.fold ~init:0 ~f:(fun accu i -> + if i > accu then i else accu) + in + + + let () = + Ezfio.set_pseudo_pseudo_klocmax klocmax; + Ezfio.set_pseudo_pseudo_kmax kmax; + Ezfio.set_pseudo_pseudo_lmax lmax; + let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k = + Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. , + Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. , + Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0 + in + List.iteri pseudo ~f:(fun j x -> + List.iteri x.Pseudo.local ~f:(fun i (y,c) -> + tmp_array_v_k.(i).(j) <- AO_coef.to_float c; + let y, z = + AO_expo.to_float y.Pseudo.GaussianPrimitive_local.expo, + R_power.to_int y.Pseudo.GaussianPrimitive_local.r_power + in + tmp_array_dz_k.(i).(j) <- y; + tmp_array_n_k.(i).(j) <- z; + ) + ); + let concat_2d tmp_array = + let data = + Array.map tmp_array ~f:Array.to_list + |> Array.to_list + |> List.concat + in + Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data + in + concat_2d tmp_array_v_k + |> Ezfio.set_pseudo_pseudo_v_k ; + concat_2d tmp_array_dz_k + |> Ezfio.set_pseudo_pseudo_dz_k; + concat_2d tmp_array_n_k + |> Ezfio.set_pseudo_pseudo_n_k; + + let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl = + Array.init (lmax+1) ~f:(fun _ -> + (Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )), + Array.init (lmax+1) ~f:(fun _ -> + (Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )), + Array.init (lmax+1) ~f:(fun _ -> + (Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 )) + in + List.iteri pseudo ~f:(fun j x -> + let last_idx = + Array.create ~len:(lmax+1) 0 + in + List.iter x.Pseudo.non_local ~f:(fun (y,c) -> + let k, y, z = + Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj, + AO_expo.to_float y.Pseudo.GaussianPrimitive_non_local.expo, + R_power.to_int y.Pseudo.GaussianPrimitive_non_local.r_power + in + let i = + last_idx.(k) + in + tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c; + tmp_array_dz_kl.(k).(i).(j) <- y; + tmp_array_n_kl.(k).(i).(j) <- z; + last_idx.(k) <- i+1; + ) + ); + let concat_3d tmp_array = + let data = + Array.map tmp_array ~f:(fun x -> + Array.map x ~f:Array.to_list + |> Array.to_list + |> List.concat) + |> Array.to_list + |> List.concat + in + Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data + in + concat_3d tmp_array_v_kl + |> Ezfio.set_pseudo_pseudo_v_kl ; + concat_3d tmp_array_dz_kl + |> Ezfio.set_pseudo_pseudo_dz_kl ; + concat_3d tmp_array_n_kl + |> Ezfio.set_pseudo_pseudo_n_kl ; + in + + + + + (* Write Basis set *) + let basis = + + let nmax = + Nucl_number.get_max () + in + let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function + | [] -> accu + | e::tail -> + let new_accu = + (e,(Nucl_number.of_int ~max:nmax n))::accu + in + do_work new_accu (n+1) tail + in + let result = do_work [] 1 nuclei + |> List.rev + |> List.map ~f:(fun (x,i) -> + try + let e = + match x.Atom.element with + | Element.X -> Element.H + | e -> e + in + let key = + Int_elem (i,x.Atom.element) + in + try + Basis.read_element (basis_channel key) i e + with Caml.Not_found -> + let key = + Element x.Atom.element + in + try + Basis.read_element (basis_channel key) i e + with Caml.Not_found -> + failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i) + (Element.to_string x.Atom.element) ) + with + | End_of_file -> failwith + ("Element "^(Element.to_string x.Atom.element)^" not found in basis set.") + ) + |> List.concat + in + (* close all in_channels *) + result + in + let long_basis = Long_basis.of_basis basis in + let ao_num = List.length long_basis in + Ezfio.set_ao_basis_ao_num ao_num; + Ezfio.set_ao_basis_ao_basis b; + let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc) + and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n) + and ao_power= + let l = List.map long_basis ~f:(fun (x,_,_) -> x) in + (List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@ + (List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@ + (List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) ) + in + let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x -> + if x > s then x + else s) ao_prim_num + in + let gtos = + List.map long_basis ~f:(fun (_,x,_) -> x) + in + + let create_expo_coef ec = + let coefs = + begin match ec with + | `Coefs -> List.map gtos ~f:(fun x-> + List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) ) + | `Expos -> List.map gtos ~f:(fun x-> + List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float + prim.GaussianPrimitive.expo) ) + end + in + let rec get_n n accu = function + | [] -> List.rev accu + | h::tail -> + let y = + begin match List.nth h n with + | Some x -> x + | None -> 0. + end + in + get_n n (y::accu) tail + in + let rec build accu = function + | n when n=ao_prim_num_max -> accu + | n -> build ( accu @ (get_n n [] coefs) ) (n+1) + in + build [] 0 + in + + let ao_coef = create_expo_coef `Coefs + and ao_expo = create_expo_coef `Expos + in + let () = + Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; + Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list + ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; + Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; + Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; + Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list + ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; + Ezfio.set_ao_basis_ao_cartesian(cart); + in + match Input.Ao_basis.read () with + | None -> failwith "Error in basis" + | Some x -> Input.Ao_basis.write x + in + let () = + try write_file () with + | ex -> + begin + begin + match Sys.is_directory ezfio_file with + | `Yes -> rmdir ezfio_file + | _ -> () + end; + raise ex; + end + in + ignore @@ Sys.command ("qp_edit -c "^ezfio_file); + print_endline ezfio_file + + + + +let () = + + + let open Command_line in + begin + "Creates an EZFIO directory from a standard xyz file or from a z-matrix file in Gaussian format. The basis set is defined as a single string if all the atoms are taken from the same basis set, otherwise specific elements can be defined as follows: + + -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" + -b \"cc-pvtz | 1,H:sto-3g | 3,H:6-31g\" + +If a file with the same name as the basis set exists, this file will be read. Otherwise, the basis set is obtained from the database. +" |> set_description_doc ; + set_header_doc (Sys.argv.(0) ^ " - Quantum Package command"); + + [ { opt=Optional ; short='o'; long="output"; + arg=With_arg "EZFIO_DIR"; + doc="Name of the created EZFIO directory."} ; + + { opt=Mandatory; short='b'; long="basis"; + arg=With_arg ""; + doc="Name of basis set. If =show, the list of all basis sets is displayed."} ; + + { opt=Optional ; short='a'; long="au"; + arg=Without_arg; + doc="Input geometry is in atomic units."} ; + + { opt=Optional ; short='c'; long="charge"; + arg=With_arg ""; + doc="Total charge of the molecule. Default is 0."} ; + + { opt=Optional ; short='d'; long="dummy"; + arg=With_arg ""; + doc="Add dummy atoms. x * (covalent radii of the atoms)."} ; + + { opt=Optional ; short='m'; long="multiplicity"; + arg=With_arg ""; + doc="Spin multiplicity (2S+1) of the molecule. Default is 1."} ; + + { opt=Optional ; short='p'; long="pseudo"; + arg=With_arg ""; + doc="Name of the pseudopotential."} ; + + { opt=Optional ; short='x'; long="cartesian"; + arg=Without_arg; + doc="Compute AOs in the Cartesian basis set (6d, 10f, ...)."} ; + + anonymous "FILE" Mandatory "Input file in xyz format or z-matrix."; + ] + |> set_specs + end; + + + (* Handle options *) + let output = + Command_line.get "output" + in + + let basis = + match Command_line.get "basis" with + | None -> assert false + | Some x -> x + in + + let au = + Command_line.get_bool "au" + in + + let charge = + match Command_line.get "charge" with + | None -> 0 + | Some x -> int_of_string x + in + + let dummy = + match Command_line.get "dummy" with + | None -> 0. + | Some x -> float_of_string x + in + + let multiplicity = + match Command_line.get "multiplicity" with + | None -> 1 + | Some n -> int_of_string n + in + + let pseudo = + Command_line.get "pseudo" + in + + let cart = + Command_line.get_bool "cartesian" + in + + if basis = "show" then + begin + list_basis () + |> List.iter ~f:print_endline; + exit 0 + end; + + let xyz_filename = + match Command_line.anon_args () with + | [x] -> x + | _ -> (Command_line.help () ; failwith "input file is missing") + in + + run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename + + diff --git a/ocaml/qp_print_basis.ml b/ocaml/qp_print_basis.ml new file mode 100644 index 00000000..2b21bf62 --- /dev/null +++ b/ocaml/qp_print_basis.ml @@ -0,0 +1,58 @@ +open Core +open Qptypes + +let basis () = + let ezfio_filename = + Sys.argv.(1) + in + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith "Error reading EZFIO file"; + Ezfio.set_file ezfio_filename; + let basis = + match Input.Ao_basis.read () with + | Some basis -> basis + | _ -> failwith "Error reading basis set" + in + Input.Ao_basis.to_rst basis + |> Rst_string.to_string + |> print_endline + + +let mo () = + let ezfio_filename = + Sys.argv.(1) + in + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith "Error reading EZFIO file"; + Ezfio.set_file ezfio_filename; + let mo_coef = + match Input.Mo_basis.read () with + | Some mo_coef -> mo_coef + | _ -> failwith "Error reading the mo set" + in + Input.Mo_basis.to_rst mo_coef + |> Rst_string.to_string + |> print_endline + + +let psi_det () = + let ezfio_filename = + Sys.argv.(1) + in + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith "Error reading EZFIO file"; + Ezfio.set_file ezfio_filename; + let psi_det = + Input.Determinants_by_hand.read () + in + Input.Determinants_by_hand.to_rst psi_det + |> Rst_string.to_string + |> print_endline + + + +let () = + basis (); + mo () + (* psi_det () *) + diff --git a/ocaml/qp_run.ml b/ocaml/qp_run.ml new file mode 100644 index 00000000..54029940 --- /dev/null +++ b/ocaml/qp_run.ml @@ -0,0 +1,183 @@ +open Qputils + +(* Environment variables : + + QP_TASK_DEBUG=1 : debug task server + +*) + + +let print_list () = + Lazy.force Qpackage.executables + |> List.iter (fun (x,_) -> Printf.printf " * %s\n" x) + +let () = + Random.self_init () + +let run slave ?prefix exe ezfio_file = + + (** Check availability of the ports *) + let port_number = + let zmq_context = + Zmq.Context.create () + in + let dummy_socket = + Zmq.Socket.create zmq_context Zmq.Socket.rep + in + let rec try_new_port port_number = + try + List.iter (fun i -> + let address = + Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) (port_number+i) + in + Zmq.Socket.bind dummy_socket address; + Zmq.Socket.unbind dummy_socket address; + ) [ 0;1;2;3;4;5;6;7;8;9 ] ; + port_number + with + | Unix.Unix_error _ -> try_new_port (port_number+100) + in + let result = + try_new_port 41279 + in + Zmq.Socket.close dummy_socket; + Zmq.Context.terminate zmq_context; + result + in + + let time_start = + Core.Time.now () + in + + if (not (Sys.file_exists ezfio_file)) then + failwith ("EZFIO directory "^ezfio_file^" not found"); + + + (* handle_usr1 *) + Sys.set_signal Sys.sigusr1 (Sys.Signal_handle (fun _signum -> + ignore @@ Sys.command ("qp_stop "^ezfio_file))); + + let executables = Lazy.force Qpackage.executables in + if (not (List.exists (fun (x,_) -> x = exe) executables)) then + begin + Printf.printf "\nPossible choices:\n"; + List.iter (fun (x,_) -> Printf.printf "* %s\n%!" x) executables; + failwith ("Executable "^exe^" not found") + end; + + Printf.printf "%s\n" (Core.Time.to_string time_start); + Printf.printf "===============\nQuantum Package\n===============\n\n"; + Printf.printf "Git Commit: %s\n" Git.message; + Printf.printf "Git Date : %s\n" Git.date; + Printf.printf "Git SHA1 : %s\n" Git.sha1; + Printf.printf "EZFIO Dir : %s\n" ezfio_file; + Printf.printf "\n\n%!"; + + (** Check input *) + if (not slave) then + begin + match (Sys.command ("qp_edit -c "^ezfio_file)) with + | 0 -> () + | i -> failwith "Error: Input inconsistent\n" + end; + + let qp_run_address_filename = + Filename.concat (Qpackage.ezfio_work ezfio_file) "qp_run_address" + in + + let () = + if slave then + try + let address = + Core.In_channel.read_all qp_run_address_filename + |> String.trim + in + Unix.putenv "QP_RUN_ADDRESS_MASTER" address + with Sys_error _ -> failwith "No master is not running" + in + + (** Start task server *) + let task_thread = + let thread = + Thread.create ( fun () -> + TaskServer.run port_number ) + in + thread (); + in + let address = + Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number + in + Unix.putenv "QP_RUN_ADDRESS" address; + let () = + if (not slave) then + Core.Out_channel.with_file qp_run_address_filename ~f:( + fun oc -> Core.Out_channel.output_lines oc [address]) + in + + + (** Run executable *) + let prefix = + match prefix with + | Some x -> x^" " + | None -> "" + and exe = + match (List.find (fun (x,_) -> x = exe) executables) with + | (_,exe) -> exe^" " + in + let exit_code = + match (Sys.command (prefix^exe^ezfio_file)) with + | 0 -> 0 + | i -> (Printf.printf "Program exited with code %d.\n%!" i; i) + in + + TaskServer.stop ~port:port_number; + Thread.join task_thread; + if (not slave) then + Sys.remove qp_run_address_filename; + + let duration = Core.Time.diff (Core.Time.now()) time_start + |> Core.Time.Span.to_string in + Printf.printf "Wall time : %s\n\n" duration; + if (exit_code <> 0) then + exit exit_code + + + + +let () = + (* Command-line specs *) + let open Command_line in + begin + set_header_doc (Sys.argv.(0) ^ " - Quantum Package command"); + "Executes a Quantum Package binary file among these:\n\n" + ^ (Lazy.force Qpackage.executables + |> List.map (fun (x,_) -> Printf.sprintf " * %s" x ) + |> String.concat "\n") + |> set_description_doc; + + [ { short='s'; long="slave"; opt=Optional; + doc="Required to run slave tasks in distributed environments."; + arg=Without_arg; }; + + { short='p'; long="prefix"; opt=Optional; + doc="Prefix before running the program, like gdb or valgrind."; + arg=With_arg ""; }; + + anonymous "PROGRAM" Mandatory "Name of the QP program to be run"; + anonymous "EZFIO_DIR" Mandatory "EZFIO directory"; + ] + |> set_specs ; + end; + + (* Handle options *) + let slave = Command_line.get_bool "slave" + and prefix = Command_line.get "prefix" + in + + (* Run the program *) + match Command_line.anon_args () with + | exe :: ezfio_file :: [] -> run slave ?prefix exe ezfio_file + | _ -> (Command_line.help () ; failwith "Inconsistent command line") + + + diff --git a/ocaml/qp_set_mo_class.ml b/ocaml/qp_set_mo_class.ml new file mode 100644 index 00000000..fe3348d9 --- /dev/null +++ b/ocaml/qp_set_mo_class.ml @@ -0,0 +1,371 @@ +open Qputils +open Qptypes +open Core + +(* + * Command-line arguments + * ---------------------- + *) + +let build_mask from upto n_int = + let from = MO_number.to_int from + and upto = MO_number.to_int upto + and n_int = N_int_number.to_int n_int + in + let rec build_mask bit = function + | 0 -> [] + | i -> + if ( i = upto ) then + Bit.One::(build_mask Bit.One (i-1)) + else if ( i = from ) then + Bit.One::(build_mask Bit.Zero (i-1)) + else + bit::(build_mask bit (i-1)) + in + let starting_bit = + if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One + else Bit.Zero + in + build_mask starting_bit (n_int*64) + |> List.rev + + + +type t = MO_class.t option + + +let set ~core ~inact ~act ~virt ~del = + + let mo_num = + Ezfio.get_mo_basis_mo_num () + in + let n_int = + try N_int_number.of_int (Ezfio.get_determinants_n_int ()) + with _ -> Bitlist.n_int_of_mo_num mo_num + in + + + let mo_class = + Array.init mo_num ~f:(fun i -> None) + in + + (* Check input data *) + let apply_class l = + let rec apply_class t = function + | [] -> () + | k::tail -> let i = MO_number.to_int k in + begin + match mo_class.(i-1) with + | None -> mo_class.(i-1) <- Some t ; + apply_class t tail; + | Some x -> failwith + (Printf.sprintf "Orbital %d is defined both in the %s and %s spaces" + i (MO_class.to_string x) (MO_class.to_string t)) + end + in + match l with + | MO_class.Core x -> apply_class (MO_class.Core []) x + | MO_class.Inactive x -> apply_class (MO_class.Inactive []) x + | MO_class.Active x -> apply_class (MO_class.Active []) x + | MO_class.Virtual x -> apply_class (MO_class.Virtual []) x + | MO_class.Deleted x -> apply_class (MO_class.Deleted []) x + in + + let check f x = + try f x with Invalid_argument a -> + begin + Printf.printf "Number of MOs: %d\n%!" mo_num; + raise (Invalid_argument a) + end + in + + let core = check MO_class.create_core core in + let inact = check MO_class.create_inactive inact in + let act = check MO_class.create_active act in + let virt = check MO_class.create_virtual virt in + let del = check MO_class.create_deleted del in + + apply_class core ; + apply_class inact ; + apply_class act ; + apply_class virt ; + apply_class del ; + + + + for i=1 to (Array.length mo_class) + do + if (mo_class.(i-1) = None) then + failwith (Printf.sprintf "Orbital %d is not specified (mo_num = %d)" i mo_num) + done; + + + (* Debug output *) + MO_class.to_string core |> print_endline ; + MO_class.to_string inact |> print_endline ; + MO_class.to_string act |> print_endline ; + MO_class.to_string virt |> print_endline ; + MO_class.to_string del |> print_endline ; + + (* Create masks *) + let ia = Excitation.create_single inact act + and aa = Excitation.create_single act act + and av = Excitation.create_single act virt + in + let single_excitations = [ ia ; aa ; av ] + |> List.map ~f:Excitation.(fun x -> + match x with + | Single (x,y) -> + ( MO_class.to_bitlist n_int (Hole.to_mo_class x), + MO_class.to_bitlist n_int (Particle.to_mo_class y) ) + | Double _ -> assert false + ) + + and double_excitations = [ + Excitation.double_of_singles ia ia ; + Excitation.double_of_singles ia aa ; + Excitation.double_of_singles ia av ; + Excitation.double_of_singles aa aa ; + Excitation.double_of_singles aa av ; + Excitation.double_of_singles av av ] + |> List.map ~f:Excitation.(fun x -> + match x with + | Single _ -> assert false + | Double (x,y,z,t) -> + ( MO_class.to_bitlist n_int (Hole.to_mo_class x), + MO_class.to_bitlist n_int (Particle.to_mo_class y) , + MO_class.to_bitlist n_int (Hole.to_mo_class z), + MO_class.to_bitlist n_int (Particle.to_mo_class t) ) + ) + in + + let extract_hole (h,_) = h + and extract_particle (_,p) = p + and extract_hole1 (h,_,_,_) = h + and extract_particle1 (_,p,_,_) = p + and extract_hole2 (_,_,h,_) = h + and extract_particle2 (_,_,_,p) = p + in + let result = [ + List.map ~f:extract_hole single_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + List.map ~f:extract_particle single_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + List.map ~f:extract_hole1 double_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + List.map ~f:extract_particle1 double_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + List.map ~f:extract_hole2 double_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + List.map ~f:extract_particle2 double_excitations + |> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; + ] + in + + (* Debug masks in output + List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result; + *) + + (* Write masks *) + let result = List.map ~f:(fun x -> + let y = Bitlist.to_int64_list x in y@y ) + result + |> List.concat + in + + Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int); + Ezfio.set_bitmasks_bit_kind 8; + Ezfio.set_bitmasks_n_mask_gen 1; + Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result + |> Ezfio.set_bitmasks_generators ; + + let result = + let open Excitation in + match aa with + | Double _ -> assert false + | Single (x,y) -> + ( MO_class.to_bitlist n_int (Hole.to_mo_class x) ) @ + ( MO_class.to_bitlist n_int (Particle.to_mo_class y) ) + |> Bitlist.to_int64_list + in + Ezfio.set_bitmasks_n_mask_cas 1; + Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result + |> Ezfio.set_bitmasks_cas; + + let data = + Array.to_list mo_class + |> List.map ~f:(fun x -> match x with + |None -> assert false + | Some x -> MO_class.to_string x + ) + in + Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data + |> Ezfio.set_mo_basis_mo_class + + + +let get () = + + let data = + match Input.Electrons.read () with + | None -> failwith "Unable to read electrons" + | Some x -> x + in + let elec_alpha_num = + Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num + and elec_beta_num = + Elec_beta_number.to_int data.Input.Electrons.elec_beta_num + in + + let data = + match Input.Mo_basis.read () with + | None -> failwith "Unable to read MOs" + | Some x -> x + in + + let mo_num = + MO_number.to_int data.Input.Mo_basis.mo_num + in + + + let n_int = + try N_int_number.of_int (Ezfio.get_determinants_n_int ()) + with _ -> Bitlist.n_int_of_mo_num mo_num + in + + Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num; + Printf.printf "MO : %d\n" mo_num; + Printf.printf "n_int: %d\n" (N_int_number.to_int n_int); + + + let rec work ?(core="[") ?(inact="[") ?(act="[") ?(virt="[") ?(del="[") i l = + match l with + | [] -> + let (core, inact, act, virt, del) = + (core ^"]", + inact ^"]", + act ^"]", + virt ^"]", + del ^"]") + in + set ~core ~inact ~act ~virt ~del + | (MO_class.Core _) :: rest -> + work ~core:(Printf.sprintf "%s,%d" core i) ~inact ~act ~virt ~del (i+1) rest + | (MO_class.Inactive _) :: rest -> + work ~inact:(Printf.sprintf "%s,%d" inact i) ~core ~act ~virt ~del (i+1) rest + | (MO_class.Active _) :: rest -> + work ~act:(Printf.sprintf "%s,%d" act i) ~inact ~core ~virt ~del (i+1) rest + | (MO_class.Virtual _) :: rest -> + work ~virt:(Printf.sprintf "%s,%d" virt i) ~inact ~act ~core ~del (i+1) rest + | (MO_class.Deleted _) :: rest -> + work ~del:(Printf.sprintf "%s,%d" del i) ~inact ~act ~virt ~core (i+1) rest + in + work 1 (Array.to_list data.Input.Mo_basis.mo_class) + + + +let run ~q ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename = + + Ezfio.set_file ezfio_filename ; + if not (Ezfio.has_mo_basis_mo_num ()) then + failwith "mo_basis/mo_num not found" ; + + if q then + get () + else + set ~core ~inact ~act ~virt ~del + + +let ezfio_file = + let failure filename = + eprintf "'%s' is not an EZFIO file.\n%!" filename; + exit 1 + in + Command.Spec.Arg_type.create + (fun filename -> + match Sys.is_directory filename with + | `Yes -> + begin + match Sys.is_file (filename ^ "/.version") with + | `Yes -> filename + | _ -> failure filename + end + | _ -> failure filename + ) + + +let default range = + let failure filename = + eprintf "'%s' is not a regular file.\n%!" filename; + exit 1 + in + Command.Spec.Arg_type.create + (fun filename -> + match Sys.is_directory filename with + | `Yes -> + begin + match Sys.is_file (filename^"/.version") with + | `Yes -> filename + | _ -> failure filename + end + | _ -> failure filename + ) + + + +let () = + let open Command_line in + begin + "Set the orbital classes in an EZFIO directory. The range of MOs has the form : \"[36-53,72-107,126-131]\"." + |> set_footer_doc ; + + [ { opt=Optional ; short='c'; long="core"; + arg=With_arg ""; + doc="Range of core MOs." }; + + { opt=Optional ; short='i'; long="inact"; + arg=With_arg ""; + doc="Range of inactive MOs." }; + + { opt=Optional ; short='a'; long="act"; + arg=With_arg ""; + doc="Range of active MOs." }; + + { opt=Optional ; short='v'; long="virt"; + arg=With_arg ""; + doc="Range of virtual MOs." }; + + { opt=Optional ; short='d'; long="del"; + arg=With_arg ""; + doc="Range of deleted MOs." }; + + { opt=Optional ; short='q'; long="query"; + arg=Without_arg; + doc="Print the current MO classes." }; + + anonymous "EZFIO_DIR" Mandatory "EZFIO directory."; + ] |> set_specs + end; + + (* Handle options *) + + let core = Command_line.get "core" + and inact = Command_line.get "inact" + and act = Command_line.get "act" + and virt = Command_line.get "virt" + and del = Command_line.get "del" + and q = Command_line.get_bool "query" + in + + + let ezfio_filename = + match Command_line.anon_args () with + | [x] -> x + | _ -> (Command_line.help () ; failwith "EZFIO_FILE is missing") + in + run ~q ?core ?inact ?act ?virt ?del ezfio_filename + + + + + diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml new file mode 100644 index 00000000..353c91c4 --- /dev/null +++ b/ocaml/qptypes_generator.ml @@ -0,0 +1,367 @@ +let global_replace x = + x + |> Str.global_replace (Str.regexp "Float.to_string") "string_of_float" + |> Str.global_replace (Str.regexp "Float.of_string") "float_of_string" + |> Str.global_replace (Str.regexp "Int.to_string") "string_of_int" + |> Str.global_replace (Str.regexp "Int.of_string") "int_of_string" + |> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") "" + +let input_data = " +* Positive_float : float + if not (x >= 0.) then + raise (Invalid_argument (Printf.sprintf \"Positive_float : (x >= 0.) : x=%f\" x)); + +* Strictly_positive_float : float + if not (x > 0.) then + raise (Invalid_argument (Printf.sprintf \"Strictly_positive_float : (x > 0.) : x=%f\" x)); + +* Negative_float : float + if not (x <= 0.) then + raise (Invalid_argument (Printf.sprintf \"Negative_float : (x <= 0.) : x=%f\" x)); + +* Strictly_negative_float : float + if not (x < 0.) then + raise (Invalid_argument (Printf.sprintf \"Strictly_negative_float : (x < 0.) : x=%f\" x)); + +* Positive_int64 : int64 + if not (x >= 0L) then + raise (Invalid_argument (Printf.sprintf \"Positive_int64 : (x >= 0L) : x=%s\" (Int64.to_string x))); + +* Positive_int : int + if not (x >= 0) then + raise (Invalid_argument (Printf.sprintf \"Positive_int : (x >= 0) : x=%d\" x)); + +* Strictly_positive_int : int + if not (x > 0) then + raise (Invalid_argument (Printf.sprintf \"Strictly_positive_int : (x > 0) : x=%d\" x)); + +* Negative_int : int + if not (x <= 0) then + raise (Invalid_argument (Printf.sprintf \"Negative_int : (x <= 0) : x=%d\" x)); + +* Det_coef : float + if (x < -1.) || (x > 1.) then + raise (Invalid_argument (Printf.sprintf \"Det_coef : (-1. <= x <= 1.) : x=%f\" x)); + +* Normalized_float : float + if (x < 0.) || (x > 1.) then + raise (Invalid_argument (Printf.sprintf \"Normalized_float : (0. <= x <= 1.) : x=%f\" x)); + +* Strictly_negative_int : int + if not (x < 0) then + raise (Invalid_argument (Printf.sprintf \"Strictly_negative_int : (x < 0) : x=%d\" x)); + +* Non_empty_string : string + if (x = \"\") then + raise (Invalid_argument \"Non_empty_string\"); + + +* Det_number_max : int + assert (x > 0) ; + if (x > 50_00_000_000) then + warning \"More than 50 billion determinants\"; + +* States_number : int + assert (x > 0) ; + if (x > 1000) then + warning \"More than 1000 states\"; + +* Bit_kind_size : int + begin match x with + | 8 | 16 | 32 | 64 -> () + | _ -> raise (Invalid_argument \"Bit_kind_size should be (8|16|32|64).\") + end; + +* Bit_kind : int + begin match x with + | 1 | 2 | 4 | 8 -> () + | _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\") + end; + +* Bitmask_number : int + assert (x > 0) ; + +* MO_coef : float + +* MO_occ : float + if x < 0. then 0. else + if x > 2. then 2. else + +* AO_coef : float + +* AO_expo : float + if (x < 0.) then + raise (Invalid_argument (Printf.sprintf \"AO_expo : (x >= 0.) : x=%f\" x)); + +* AO_prim_number : int + assert (x > 0) ; + +* R_power : int + assert (x >= -2) ; + assert (x <= 8) ; + +* Threshold : float + assert (x >= 0.) ; + assert (x <= 1.) ; + +* Energy : float + assert (x <=0.) ; + +* S2 : float + assert (x >=0.) ; + +* PT2_energy : float + assert (x >=0.) ; + +* Elec_alpha_number : int + assert (x > 0) ; + +* Elec_beta_number : int + assert (x >= 0) ; + +* Elec_number : int + assert (x > 0) ; + +* MD5 : string + assert ((String.length x) = 32); + assert ( + let a = + Array.init (String.length x) (fun i -> x.[i]) + in + Array.fold_left (fun accu x -> accu && (x < 'g')) true a + ); + +* Rst_string : string + +* AO_basis_name : string + assert (x <> \"\") ; + +" + + +let input_ezfio = " +* MO_number : int + mo_basis_mo_num + 1 : 10_000 + More than 10_000 MOs + +* AO_number : int + ao_basis_ao_num + 1 : 10_000 + More than 10_000 AOs + +* Nucl_number : int + nuclei_nucl_num + 1 : 10_000 + More than 10_000 nuclei + +* N_int_number : int + determinants_n_int + 1 : 30 + N_int > 30 + +* Det_number : int + determinants_n_det + 1 : 50_000_000_000 + More than 50 billion determinants + +" + + +let untouched = " +module MO_guess : sig + type t [@@deriving sexp] + val to_string : t -> string + val of_string : string -> t +end = struct + type t = + | Huckel + | HCore + [@@deriving sexp] + + let to_string = function + | Huckel -> \"Huckel\" + | HCore -> \"HCore\" + + let of_string s = + match (String.lowercase_ascii s) with + | \"huckel\" -> Huckel + | \"hcore\" -> HCore + | _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s)) + +end + +module Disk_access : sig + type t [@@deriving sexp] + val to_string : t -> string + val of_string : string -> t +end = struct + type t = + | Read + | Write + | None + [@@deriving sexp] + + let to_string = function + | Read -> \"Read\" + | Write -> \"Write\" + | None -> \"None\" + let of_string s = + match (String.lowercase_ascii s) with + | \"read\" -> Read + | \"write\" -> Write + | \"none\" -> None + | _ -> raise (Invalid_argument (\"Wrong IO type : \"^s)) + +end + +module Perturbation : sig + type t [@@deriving sexp] + val to_string : t -> string + val of_string : string -> t +end = struct + type t = + | EN + | Barycentric + | Variance + | SOP + [@@deriving sexp] + + let to_string = function + | EN -> \"EN\" + | Variance -> \"Variance\" + | Barycentric -> \"Barycentric\" + | SOP -> \"SOP\" + let of_string s = + match (String.lowercase_ascii s) with + | \"sop\" -> SOP + | \"en\" -> EN + | \"variance\" -> Variance + | \"barycentric\" -> Barycentric + | _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s)) +end +" + + + +let template = format_of_string " +module %s : sig + type t [@@deriving sexp] + val to_%s : t -> %s + val of_%s : %s %s -> t + val to_string : t -> string +end = struct + type t = %s [@@deriving sexp] + let to_%s x = x + let of_%s %s x = ( %s x ) + let to_string x = %s.to_string x +end + +" + + +let parse_input input= + print_string "open Sexplib.Std\nlet warning = print_string\n" ; + let rec parse result = function + | [] -> result + | ( "" , "" )::tail -> parse result tail + | ( t , text )::tail -> + let name,typ,params,params_val = + match String_ext.split ~on:':' t with + | [name;typ] -> (name,typ,"","") + | name::typ::params::params_val -> (name,typ,params, + (String.concat ":" params_val) ) + | _ -> assert false + in + let typ = String_ext.strip typ + and name = String_ext.strip name in + let typ_cap = String.capitalize_ascii typ in + let newstring = Printf.sprintf template name typ typ typ params_val typ typ + typ typ params ( String_ext.strip text ) typ_cap + in + List.rev (parse (newstring::result) tail ) + in + String_ext.split ~on:'*' input + |> List.map (String_ext.lsplit2_exn ~on:'\n') + |> parse [] + |> String.concat "" + |> global_replace + |> print_string + + + +let ezfio_template = format_of_string " +module %s : sig + type t [@@deriving sexp] + val to_%s : t -> %s + val get_max : unit -> %s + val of_%s : ?min:%s -> ?max:%s -> %s -> t + val to_string : t -> string +end = struct + type t = %s [@@deriving sexp] + let to_string x = %s.to_string x + let get_max () = + if (Ezfio.has_%s ()) then + Ezfio.get_%s () + else + %s + let get_min () = + %s + let to_%s x = x + let of_%s ?(min=get_min ()) ?(max=get_max ()) x = + begin + assert (x >= min) ; + if (x > %s) then + warning \"%s\"; + begin + match max with + | %s -> () + | i -> + if ( x > i ) then + raise (Invalid_argument (Printf.sprintf \"%s: %%s\" (%s.to_string x) )) + end ; + x + end +end +" + + +let parse_input_ezfio input= + let parse s = + match ( + String_ext.split s ~on:'\n' + |> List.filter (fun x -> (String_ext.strip x) <> "") + ) with + | [] -> "" + | a :: b :: c :: d :: [] -> + begin + let (name,typ) = String_ext.lsplit2_exn ~on:':' a + and ezfio_func = b + and (min, max) = String_ext.lsplit2_exn ~on:':' c + and msg = d + in + let (name, typ, ezfio_func, min, max, msg) = + match List.map String_ext.strip [ name ; typ ; ezfio_func ; min ; max ; msg ] with + | [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg) + | _ -> assert false + in + Printf.sprintf ezfio_template + name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ) + ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ) + end + | _ -> failwith "Error in input_ezfio" + in + String_ext.split ~on:'*' input + |> List.map parse + |> String.concat "" + |> global_replace + |> print_string + + +let () = + parse_input input_data ; + parse_input_ezfio input_ezfio; + print_endline untouched + + + diff --git a/ocaml/tests/test_atom.ml b/ocaml/tests/test_atom.ml new file mode 100644 index 00000000..f05514d2 --- /dev/null +++ b/ocaml/tests/test_atom.ml @@ -0,0 +1,5 @@ +let test_atom = + let line = "C 6.0 1. 2. 3." in + let atom = Atom.of_string Units.Bohr line in + print_string (Atom.to_string Units.Angstrom atom) +;; diff --git a/ocaml/tests/test_basis.ml b/ocaml/tests/test_basis.ml new file mode 100644 index 00000000..9007798c --- /dev/null +++ b/ocaml/tests/test_basis.ml @@ -0,0 +1,41 @@ +open Core;; +open Qputils;; +open Qptypes;; + +let test_module () = + + let basis_channel = + let b = "cc-pvdz" in + In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b)) + in + +(* + let molecule = + let xyz_file = "F2.xyz" in + Molecule.of_xyz_file xyz_file + in +*) + + let basis = + (Basis.read_element basis_channel (Nucl_number.of_int 1) Element.F) @ + (Basis.read_element basis_channel (Nucl_number.of_int 2) Element.F) + in + + print_string "Long basis\n==========\n"; + let long_basis = + Long_basis.of_basis basis + in + print_endline (Long_basis.to_string long_basis); + + let short_basis = + Long_basis.to_basis long_basis + in + if (short_basis <> basis) then + print_endline "(short_basis <> basis)" + ; + print_string "Short basis\n===========\n"; + print_endline (Basis.to_string basis); + print_endline ("MD5: "^(Basis.to_md5 basis |> MD5.to_string)); +;; + +test_module (); diff --git a/ocaml/tests/test_bitlist.ml b/ocaml/tests/test_bitlist.ml new file mode 100644 index 00000000..33a675a6 --- /dev/null +++ b/ocaml/tests/test_bitlist.ml @@ -0,0 +1,39 @@ +open Bitlist;; + +let test_module () = + let test = of_int64_list ([959L;1279L]) in + let test_string = to_string test in + print_endline (string_of_int (String.length (to_string test))); + print_endline ( Bit.to_string Bit.One ); + print_endline test_string; + print_endline (to_string (of_string test_string)); + + let a = of_int64_list ([-1L;0L]) + and b = of_int64_list ([128L;127L]) + in begin + print_newline (); + print_newline (); + print_string (to_string a); + print_newline (); + print_string (to_string b); + print_newline (); + print_string (to_string (and_operator a b)); + print_newline (); + print_string (to_string (or_operator a b)); + print_newline (); + print_string (to_string (xor_operator a b)); + print_endline (to_string a); + print_int (popcnt a); + end; + + let x = + "++++++--+------------+----+-------------------------------------------------+----------------------" + in + let b = of_string ~zero:'-' ~one:'+' x + in + print_newline (); + print_endline x; + print_endline (to_string b) +;; + +test_module ();; diff --git a/ocaml/tests/test_determinants.ml b/ocaml/tests/test_determinants.ml new file mode 100644 index 00000000..4c9cb5b6 --- /dev/null +++ b/ocaml/tests/test_determinants.ml @@ -0,0 +1,15 @@ +open Qptypes;; + +let test_module () = + let mo_num = MO_number.of_int 10 in + let det = + [| 15L ; 7L |] + |> Determinant.of_int64_array + ~n_int:(N_int_number.of_int 1) + ~alpha:(Elec_alpha_number.of_int 4) + ~beta:(Elec_beta_number.of_int 3) + in + Printf.printf "%s\n" (Determinant.to_string (~mo_num:mo_num) det) +;; + +test_module ();; diff --git a/ocaml/tests/test_elements.ml b/ocaml/tests/test_elements.ml new file mode 100644 index 00000000..119be84b --- /dev/null +++ b/ocaml/tests/test_elements.ml @@ -0,0 +1,6 @@ +let test_module () = + let atom = Element.of_string "Cobalt" in + Printf.printf "%s %d\n" (Element.to_string atom) (Charge.to_int (Element.to_charge atom)) +;; + +test_module ();; diff --git a/ocaml/tests/test_excitation.ml b/ocaml/tests/test_excitation.ml new file mode 100644 index 00000000..8bd3b71c --- /dev/null +++ b/ocaml/tests/test_excitation.ml @@ -0,0 +1,20 @@ +let test_module () = + let c = MO_class.create_core "[1-4]" in + let i = MO_class.create_inactive "[5-8]" in + let a = MO_class.create_active "[9-13]" in + let v = MO_class.create_virtual "[14-18]" in + let d = MO_class.create_deleted "[18-20]" in + c |> MO_class.to_string |> print_endline ; + i |> MO_class.to_string |> print_endline ; + a |> MO_class.to_string |> print_endline ; + v |> MO_class.to_string |> print_endline ; + d |> MO_class.to_string |> print_endline ; + + let b1 = Excitation.create_single i v in + Excitation.to_string b1 |> print_endline; + + let b2 = Excitation.create_double i v i a in + Excitation.to_string b2 |> print_endline; +;; + +test_module () ;; diff --git a/ocaml/tests/test_gto.ml b/ocaml/tests/test_gto.ml new file mode 100644 index 00000000..0ad6df56 --- /dev/null +++ b/ocaml/tests/test_gto.ml @@ -0,0 +1,48 @@ +open Core +open Qptypes + +let test_prim () = + let p = + { GaussianPrimitive.sym = Symmetry.P ; + GaussianPrimitive.expo = AO_expo.of_float 0.15} in + GaussianPrimitive.to_string p + |> print_string + + +let test_gto_1 () = + let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in + ignore (input_line in_channel); + let gto = Gto.read_one in_channel in + print_endline (Gto.to_string gto); + In_channel.seek in_channel 0L; + ignore (input_line in_channel); + let gto2 = Gto.read_one in_channel in + print_endline (Gto.to_string gto2); + let gto3 = Gto.read_one in_channel in + print_endline (Gto.to_string gto3); + if (gto2 = gto) then + print_endline "gto2 = gto"; + if (gto3 = gto) then + print_endline "gto3 = gto"; + if (gto3 = gto3) then + print_endline "gto3 = gto3"; + + +let test_gto_2 () = + let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in + ignore (input_line in_channel); + let basis = Basis.read in_channel (Nucl_number.of_int 1) in + List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_number.to_int n) (Gto.to_string x)) + + +let test_gto () = + let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in + let basis = Basis.read_element in_channel (Nucl_number.of_int 1) Element.C in + List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_number.to_int n) (Gto.to_string x)) + + +let test_module () = + test_gto_1() + + +test_module () diff --git a/ocaml/tests/test_message.ml b/ocaml/tests/test_message.ml new file mode 100644 index 00000000..6ccc381e --- /dev/null +++ b/ocaml/tests/test_message.ml @@ -0,0 +1,89 @@ +open Core + +let () = + Message.of_string "new_job ao_integrals tcp://127.0.0.1 inproc://ao_ints:12345" + |> Message.to_string + |> print_endline + ; + + Message.of_string "connect tcp" + |> Message.to_string + |> print_endline + ; + + Message.of_string "connect inproc" + |> Message.to_string + |> print_endline + ; + + Message.of_string "disconnect 3 mystate" + |> Message.to_string + |> print_endline + ; + + Message.of_string "get_task 3 mystate" + |> Message.to_string + |> print_endline + ; + + Message.of_string "task_done 1 mystate 3" + |> Message.to_string + |> print_endline + ; + + Message.of_string "add_task mystate 1 2 3 4 5 6" + |> Message.to_string + |> print_endline + ; + + try + Message.of_string "new_job ao_integrals inproc://ao_ints tcp://127.0.0.1:12345" + |> Message.to_string + |> print_endline + ; + failwith "Should have failed" + with + | Assert_failure _ -> print_endline "OK" + ; + + try + Message.of_string "new_job tcp://ao_ints inproc://ao_ints" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + try + Message.of_string "disconnect -4 mystate" + |> Message.to_string + |> print_endline + ; + assert false + with + | Assert_failure _ -> print_endline "OK" + ; + + try + Message.of_string "disconnect mystate 3" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + try + Message.of_string "connect tcp tcp://127.0.0.1" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + diff --git a/ocaml/tests/test_mo_label.ml b/ocaml/tests/test_mo_label.ml new file mode 100644 index 00000000..714ca6e3 --- /dev/null +++ b/ocaml/tests/test_mo_label.ml @@ -0,0 +1,5 @@ +let () = + let m = MO_label.of_string "canonical" in + let s = MO_label.to_string m in + print_string s +;; diff --git a/ocaml/tests/test_molecule.ml b/ocaml/tests/test_molecule.ml new file mode 100644 index 00000000..e4b0f616 --- /dev/null +++ b/ocaml/tests/test_molecule.ml @@ -0,0 +1,53 @@ +open Core ;; +open Qptypes ;; + +let test_molecule () = + let xyz = +" +H 1.0 0.54386314 0.00000000 -3.78645152 +O 8.0 1.65102147 0.00000000 -2.35602344 +H 1.0 0.54386314 0.00000000 -0.92559535 +" + in + + print_string "---\n"; + begin + try ( + ignore (Molecule.of_xyz_string xyz ~multiplicity:(Multiplicity.of_int 2)) ; + print_string "Failed in MultiplicityError\n" ) + with + | Molecule.MultiplicityError _ -> print_string "MultiplicityError OK\n" + end ; + print_string "---\n"; + let m = Molecule.of_xyz_string xyz + in print_endline (Molecule.name m) ; + let m = Molecule.of_xyz_string xyz ~charge:(Charge.of_int 1) ~multiplicity:(Multiplicity.of_int 2) + in print_endline (Molecule.name m) ; + + let xyz = +" +H 0.54386314 0.00000000 -3.78645152 +O 1.65102147 0.00000000 -2.35602344 +H 0.54386314 0.00000000 -0.92559535 +" + in + let m = Molecule.of_xyz_string xyz ~charge:(Charge.of_int (-2)) + in print_endline (Molecule.name m) ; + print_endline (Molecule.to_string m); + print_string "---------\n"; + + let m = Molecule.of_xyz_file "c2h6.xyz" in + print_string (Molecule.to_string m); + + print_string "\nDistance matrix\n"; + print_string "---------------\n"; + let d = + Molecule.distance_matrix m + in + Array.iter d ~f:(fun x -> + Array.iter x ~f:(fun y -> Printf.printf "%12.8f " y); + print_newline (); + ) +;; + +test_molecule ();; diff --git a/ocaml/tests/test_point3d.ml b/ocaml/tests/test_point3d.ml new file mode 100644 index 00000000..5316ff7c --- /dev/null +++ b/ocaml/tests/test_point3d.ml @@ -0,0 +1,19 @@ +let test_point3d_1 () = + let input = "7.4950000 -0.1499810 0.5085570" in + let p3d = Point3d.of_string Units.Angstrom input in + print_endline(Point3d.to_string Units.Angstrom p3d); + let p3d = Point3d.of_string Units.Bohr input in + print_endline (Point3d.to_string Units.Bohr p3d) +;; + +let test_point3d () = + let p1 = Point3d.of_string Units.Bohr "1. 2. 3." + and p2 = Point3d.of_string Units.Bohr "-2. 1. 1.5" in + Printf.printf "%f\n" (Point3d.distance p1 p2); + let p1 = Point3d.of_string Units.Angstrom "1. 2. 3." + and p2 = Point3d.of_string Units.Angstrom "-2. 1. 1.5" in + Printf.printf "%f\n" (Point3d.distance p1 p2) +;; + +test_point3d_1 (); +test_point3d (); diff --git a/ocaml/tests/test_progress_bar.ml b/ocaml/tests/test_progress_bar.ml new file mode 100644 index 00000000..53f47daf --- /dev/null +++ b/ocaml/tests/test_progress_bar.ml @@ -0,0 +1,38 @@ +open Core + +let test1 () = + let bar = + Progress_bar.init ~title:"Title" ~start_value:2. ~end_value:23. ~bar_length:30 + in + let rec loop bar = function + | i when i = 24 -> () + | i -> + let x = + Float.of_int i + in + let bar = + Progress_bar.update ~cur_value:x bar + |> Progress_bar.display + in + Unix.sleep 1 ; + loop bar (i+1) + in + loop bar 2 + +let test2 () = + let bar = + Progress_bar.init ~title:"Title" ~start_value:2. ~end_value:23. ~bar_length:30 + in + let rec loop bar = function + | i when i = 24 -> () + | i -> + let bar = + Progress_bar.increment bar + |> Progress_bar.display + in + Unix.sleep 1 ; + loop bar (i+1) + in + loop bar 2 + +let () = test2 () diff --git a/ocaml/tests/test_pseudo.ml b/ocaml/tests/test_pseudo.ml new file mode 100644 index 00000000..3b62680d --- /dev/null +++ b/ocaml/tests/test_pseudo.ml @@ -0,0 +1,19 @@ +open Core +open Qputils +open Qptypes + +let test_module () = + + let pseudo_channel = + let b = "BFD" in + In_channel.create (Qpackage.root^"/data/pseudo/"^(String.lowercase b)) + in + + let pseudo = + Pseudo.read_element pseudo_channel (Element.of_string "Cu") + in + + print_endline (Pseudo.to_string pseudo); +;; + +test_module (); diff --git a/ocaml/tests/test_pub.py b/ocaml/tests/test_pub.py new file mode 100755 index 00000000..e4a883ee --- /dev/null +++ b/ocaml/tests/test_pub.py @@ -0,0 +1,15 @@ +#!/usr/bin/python + +import zmq +import sys, os + +def main(): + context = zmq.Context() + socket = context.socket(zmq.SUB) + socket.connect("tcp://127.0.0.1:41280") + socket.setsockopt(zmq.SUBSCRIBE, "") + while True: + print socket.recv() + +if __name__ == '__main__': + main() diff --git a/ocaml/tests/test_queuing_system.ml b/ocaml/tests/test_queuing_system.ml new file mode 100644 index 00000000..728528b2 --- /dev/null +++ b/ocaml/tests/test_queuing_system.ml @@ -0,0 +1,102 @@ +open Core + +let () = + + let nclients = + 8 + in + + let q = + Queuing_system.create () + in + + let tasks = + Array.init 20 ~f:(fun i -> Printf.sprintf "Task %d" i) + |> Array.to_list + in + + let (q,_) = + List.fold_left tasks ~init:(q, q.Queuing_system.next_task_id) + ~f:(fun (q,_) task -> Queuing_system.add_task ~task q) + in + print_endline @@ Queuing_system.to_string q ; + + let rec aux q clients = function + | 0 -> q, clients + | i -> + let new_q, client_id = + Queuing_system.add_client q + in + aux new_q (client_id::clients) (i-1) + in + let q, _ = + aux q [] nclients + in + + let rec aux q = function + | 0 -> q + | i -> + begin + let c = + Id.Client.of_int i + in + let new_q, task_id, task = + Queuing_system.pop_task ~client_id:c q + in + begin + match task_id, task with + | Some task_id, Some task -> + Printf.printf "Task Running: %d %s\n" (Id.Task.to_int task_id) task + | _ -> Printf.printf "Done!\n" + end; + aux new_q (i-1) + end + in + + let rec aux2 q = function + | 0 -> q + | i -> + begin + let task_id = + (Id.Task.of_int i) + in + try + let client_id = + Map.Poly.find_exn q.Queuing_system.running task_id + in + let new_q = + Queuing_system.end_task ~task_id ~client_id q + in + Printf.printf "Task Done : %d\n" (Id.Task.to_int task_id) ; + aux2 new_q (i-1) + with + | _ -> aux2 q 0 + end + in + let q = + aux q nclients + in + print_endline @@ Queuing_system.to_string q ; + + let q = + aux2 q nclients + in + print_endline @@ Queuing_system.to_string q ; + Printf.printf "Queued : %d\n Running : %d\n" + (Queuing_system.number_of_queued q) + (Queuing_system.number_of_running q) + ; + let q = + aux q nclients + in + print_endline @@ Queuing_system.to_string q ; + let q = + aux2 q nclients + in + print_endline @@ Queuing_system.to_string q ; + + +(* + List.map ~f:Id.Task.to_int tasks + |> List.iter ~f:(fun x -> Printf.printf "%d\n" x) +*) diff --git a/ocaml/tests/test_symmetry.ml b/ocaml/tests/test_symmetry.ml new file mode 100644 index 00000000..e8323c14 --- /dev/null +++ b/ocaml/tests/test_symmetry.ml @@ -0,0 +1,13 @@ +open Qputils +open Qptypes +open Symmetry + +let () = + "SPDFGHIJKL" + |> String_ext.to_list + |> List.map of_char + |> List.map Xyz.of_symmetry + |> List.iter (fun x -> List.iter (fun y -> Xyz.to_string y |> print_endline) x ; + print_newline ();) + + diff --git a/ocaml/tests/test_task_server.ml b/ocaml/tests/test_task_server.ml new file mode 100644 index 00000000..00573a9d --- /dev/null +++ b/ocaml/tests/test_task_server.ml @@ -0,0 +1,3 @@ +let () = + TaskServer.run 12345 + diff --git a/ocaml/tests/test_task_server.py b/ocaml/tests/test_task_server.py new file mode 100755 index 00000000..dac14083 --- /dev/null +++ b/ocaml/tests/test_task_server.py @@ -0,0 +1,83 @@ +#!/usr/bin/python + +import zmq +import sys, os + +def main(): + context = zmq.Context() + socket = context.socket(zmq.REQ) + socket.connect(os.environ["QP_RUN_ADDRESS"]) + + def send(msg,expected): + print "Send : ", msg + socket.send(msg) + reply = socket.recv() + print "Reply : ", ':'+reply+':' + if (reply != expected): + print "Expected: ", ':'+expected+':' + print "" + assert (reply == expected) + + + send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals", + "ok") + send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals", + "error A job is already running") + +# send("connect","error Message not understood : connect") + + send("connect tcp","connect_reply ao_integrals 1 tcp://130.120.229.139:12345") + send("connect inproc","connect_reply ao_integrals 2 inproc://ao_integrals") + send("disconnect ao_integrals 3","error Queuing_system.ml:68:2 : disconnect ao_integrals 3") + send("disconnect ao_integrals 2","disconnect_reply ao_integrals") + send("connect inproc","connect_reply ao_integrals 3 inproc://ao_integrals") + + send("add_task ao_integrals triangle 3", "ok") + send("add_task ao_integrals range 4 7", "ok") + + for i in range(8,11): + send("add_task ao_integrals %d %d"%(i,i+10), "ok") + + send("get_task ao_integrals 3", "get_task_reply 10 10 20") + send("get_task ao_integrals 3", "get_task_reply 9 9 19") + send("get_task ao_integrals 3", "get_task_reply 8 8 18") + + send("task_done ao_integrals 3 10", "ok") + send("task_done ao_integrals 3 9", "ok") + send("task_done ao_integrals 3 8", "ok") + send("del_task ao_integrals 10", "del_task_reply more 10") + send("del_task ao_integrals 9", "del_task_reply more 9") + send("del_task ao_integrals 8", "del_task_reply more 8") + send("del_task ao_integrals 10", "error Task 10 is already deleted : del_task ao_integrals 10") + + send("get_task ao_integrals 1", "get_task_reply 7 4") + send("get_task ao_integrals 3", "get_task_reply 6 5") + send("get_task ao_integrals 1", "get_task_reply 5 6") + send("get_task ao_integrals 3", "get_task_reply 4 7") + send("get_task ao_integrals 3", "get_task_reply 3 1 3") + send("get_task ao_integrals 1", "get_task_reply 2 2 3") + send("get_task ao_integrals 1", "get_task_reply 1 3 3") + + send("task_done ao_integrals 1 1", "ok") + send("task_done ao_integrals 1 2", "ok") + send("task_done ao_integrals 3 3", "ok") + send("task_done ao_integrals 3 4", "ok") + send("task_done ao_integrals 1 5", "ok") + send("task_done ao_integrals 1 6", "error Queuing_system.ml:81:30 : task_done ao_integrals 1 6") + send("task_done ao_integrals 3 6", "ok") + send("task_done ao_integrals 1 7", "ok") + + send("del_task ao_integrals 1", "del_task_reply more 1") + send("del_task ao_integrals 2", "del_task_reply more 2") + send("del_task ao_integrals 3", "del_task_reply more 3") + send("del_task ao_integrals 4", "del_task_reply more 4") + send("del_task ao_integrals 5", "del_task_reply more 5") + send("del_task ao_integrals 6", "del_task_reply more 6") + send("del_task ao_integrals 7", "del_task_reply done 7") + + send("end_job ao_integrals","ok") + send("end_job ao_integrals","error No job is running") + send("terminate","ok") + +if __name__ == '__main__': + main() diff --git a/quantum_package.rc b/quantum_package.rc new file mode 100644 index 00000000..1c7ce73d --- /dev/null +++ b/quantum_package.rc @@ -0,0 +1,37 @@ +#!/bin/bash +# This script loads the Quantum Package environment. It should be invoked as +# source quantum_package.rc + + +QP_ROOT="/NOT/FOUND" +case "$(ps -p $$ -ocomm=)" in + "zsh") + QP_ROOT=$(dirname $0) + ;; + *) + QP_ROOT=$(dirname ${BASH_SOURCE}[0]) + ;; +esac + +export QP_ROOT="$( cd $QP_ROOT ; pwd -P )" + + + +WD=$PWD + +cd $QP_ROOT/etc +for SCRIPT in *.rc +do + source $SCRIPT +done +cd $WD + + + +if [[ -z ${QP_ROOT} ]] +then + echo The QP_ROOT environment variable is not set. Run + + ./configure --help + +fi diff --git a/scripts/.gitignore b/scripts/.gitignore new file mode 100644 index 00000000..b44ac5a2 --- /dev/null +++ b/scripts/.gitignore @@ -0,0 +1,4 @@ +*.pyc +*.pyo +docopt.py +resultsFile/ diff --git a/scripts/compilation/.gitignore b/scripts/compilation/.gitignore new file mode 100644 index 00000000..7e99e367 --- /dev/null +++ b/scripts/compilation/.gitignore @@ -0,0 +1 @@ +*.pyc \ No newline at end of file diff --git a/scripts/compilation/cache_compile.py b/scripts/compilation/cache_compile.py new file mode 100755 index 00000000..d95adbda --- /dev/null +++ b/scripts/compilation/cache_compile.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python2 +""" +Save the .o from a .f90 +and is the .o is asked a second time, retur it +Take in argv command like: + ifort -g -openmp -I IRPF90_temp/Ezfio_files/ -c IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.F90 -o IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.o +""" + +import os +import sys +import hashlib +import re +import shutil +import subprocess + +r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)') +p = re.compile(ur'-I IRPF90_temp/\S*\s+') +mod = re.compile(ur'module\s+(?P\S+).+end\s?module\s+(?P=mod)?', + re.MULTILINE | re.IGNORECASE) + +tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm") +TMPDIR = os.path.join(tmpdir_root, os.environ["USER"], "qp_compiler") + + +def return_filename_to_cache(command): + """ + For a irp_command: + ifort -g -openmp -I IRPF90_temp/Ezfio_files/ -c IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.F90 -o IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.o + + Return the *.F90 and the *.o + """ + command_clean = p.sub('', command) + match = r.search(command_clean) + + input = match.group(1) + output = match.group(2) + + return (input, output) + + +def get_hash_key(command, input_data): + """ + Return the hash of command + input_data + """ + m = hashlib.md5() + m.update(command) + m.update(input_data) + + # Md5 Key containing command + content of Fread + return m.hexdigest() + + +def run_and_save_the_data(command, path_output, path_key, is_mod): + + # Compile the file -> .o + process = subprocess.Popen(command, shell=True) + + if process.wait() != 0: + sys.exit(1) + elif not is_mod: + try: + shutil.copyfile(path_output, path_key) + except: + pass + + +def cache_utility(command): + # Create temp directory + + try: + os.makedirs(TMPDIR) + except OSError: + pass + + # Get the filename of the input.f.90 + # and the otput .o + + try: + (path_input, path_output) = return_filename_to_cache(command) + except: + # Canot parse the arg of command + raise OSError + + try: + with open(path_input, 'r') as f: + input_data = f.read() + + # Get the hash + key = get_hash_key(command, input_data) + path_key = os.path.join(TMPDIR, key) + + # Try to return the content of the .o file + try: + shutil.copyfile(path_key, path_output) + except IOError: + is_mod = mod.search(input_data.replace('\n', ' ')) + run_and_save_the_data(command, path_output, path_key, is_mod) + except: + raise + +if __name__ == '__main__': + + line = sys.argv[1:] + command = " ".join(line) + + try: + cache_utility(command) + except OSError: + process = subprocess.Popen(command, shell=True) diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja new file mode 100755 index 00000000..3ae929bb --- /dev/null +++ b/scripts/compilation/qp_create_ninja @@ -0,0 +1,903 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- +""" +Usage: qp_create_ninja create (--development | --production) + qp_create_ninja update + +""" + +import os +import sys +import glob +from os.path import join +from collections import namedtuple +from collections import defaultdict +import pickle + +try: + from module_handler import ModuleHandler + from read_compilation_cfg import get_compilation_option + from docopt import docopt +except ImportError: + f = os.path.realpath(os.path.join(os.path.dirname(__file__), + "..", + "..", + "quantum_package.rc")) + + print "\n".join(["", "Error:", "source %s" % f, ""]) + sys.exit(1) + +# Compress path +def comp_path(path): + return path.replace(QP_ROOT,"$QP_ROOT") + +# __ +# /__ | _ |_ _. | _. ._ o _. |_ | _ _ +# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> +# + +from qp_path import QP_ROOT, QP_SRC, QP_EZFIO + +LIB = " -lz" +EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a") +ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl" +ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja") +ROOT_BUILD_NINJA_EXP = join(QP_ROOT, "config", "build.ninja") +header = r"""# +# _______ _____ +# __ __ \___ _______ _________ /____ ________ ___ +# _ / / / / / / __ `/_ __ \ __/ / / /_ __ `__ \ +# / /_/ // /_/ // /_/ /_ / / / /_ / /_/ /_ / / / / / +# \___\_\\__,_/ \__,_/ /_/ /_/\__/ \__,_/ /_/ /_/ /_/ +# +# ________ ______ +# ___ __ \_____ _________ /_______ _______ _____ +# __ /_/ / __ `/ ___/_ //_/ __ `/_ __ `/ _ \ +# _ ____// /_/ // /__ _ ,< / /_/ /_ /_/ // __/ +# /_/ \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/ +# /____/ +# +# https://github.com/LCPQ/quantum_package, +# +# Generated automatically by {0} +# +# +""".format(__file__).replace(QP_ROOT,"$QP_ROOT") + +header += """ +QP_ROOT = {0} + +""".format(QP_ROOT) + +# +# |\ | _. ._ _ _ _| _|_ ._ | _ +# | \| (_| | | | (/_ (_| |_ |_| |_) | (/_ +# | +Path = namedtuple('Path', ['abs', 'rel']) +EZ_config_path = namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio']) +EZ_handler = namedtuple('EZ_handler', ['ez_module', 'ez_cfg', 'ez_interface', + 'ez_config']) +Sym_link = namedtuple('Sym_link', ['source', 'destination']) +module_instance = ModuleHandler() + + +def real_join(*args): + return os.path.realpath(join(*args)) + + +# _ +# |_ ._ _. ._ o _. |_ | _ _ +# |_ | | \/ \/ (_| | | (_| |_) | (/_ _> +# +def ninja_create_env_variable(pwd_config_file): + """ + Return some ninja variable with the env variable expanded + FC, FCFLAGS, IRPF90, IRPF90_FLAGS + The env variable is useful for the generation of EZFIO, and IRPF90 + """ + l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)), + ""] + + for flag in ["FC", "FCFLAGS", "IRPF90", "IRPF90_FLAGS"]: + str_ = "{0} = {1}".format(flag, get_compilation_option(pwd_config_file, + flag)) + l_string.append(str_) + + lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB") + lib_usr = get_compilation_option(pwd_config_file, "LIB") + + str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr]) + l_string.append("LIB = {0} ".format(str_lib)) + + l_string.append("") + + return l_string + + +# __ +# /__ _ ._ _ _. | _ _ +# \_| (/_ | | (/_ (_| | (_) (_| \/ +# _| / +def dict_module_genelogy_path(d_module_genelogy): + """ + Just a dict with relative, and absolue path for the + d_module_genelogy + """ + d = dict() + for module_rel, l_children_rel in d_module_genelogy.iteritems(): + module_abs = real_join(QP_SRC, module_rel) + + p = Path(module_abs, module_rel) + try: + d[p] = Path(real_join(QP_SRC, l_children_rel), l_children_rel) + except: + d[p] = [Path(real_join(QP_SRC, children), children) + for children in l_children_rel] + + return d + +# _ __ _ ___ _ _ +# |_ / |_ | / \ _ _|_ _ +# |_ /_ | _|_ \_/ o (_ | (_| +# _| + + +def get_l_module_with_ezfio_cfg(): + """ + Return all the modules that have a EZFIO.cfg + """ + from os import listdir + from os.path import isfile + + return [real_join(QP_SRC, m) for m in listdir(QP_SRC) + if isfile(real_join(QP_SRC, m, "EZFIO.cfg"))] + + +def get_l_ezfio_config(): + """ + Return a namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio']) + """ + + l = [] + + cmd = "{0}/*/*.ezfio_config".format(QP_SRC) + for path_in_module in glob.glob(cmd): + + real_path = real_join(path_in_module) + + name_lower = os.path.split(real_path)[1].lower() + path_in_ezfio = join(QP_EZFIO, "config", name_lower) + l.append(EZ_config_path(real_path, path_in_ezfio)) + + return l + + +def ninja_ezfio_cfg_rule(): + """ + Return the ezfio_interface rule which will create + the _ezfio_interface.irp.f the _ezfio_config from the EZFIO.cfg + """ + + l_string = ["rule build_ezfio_interface", + " command = ei_handler.py --path_module $sub_module", ""] + + return l_string + + +def ninja_ezfio_config_rule(): + """ + If a ezfio_config existe you just need to move it + """ + l_string = ["rule build_ezfio_config", " command = cp $in $out", ""] + + return l_string + + +def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg): + """ + From a module list of ezfio_cfg return all the stuff created by it + """ + config_folder = join(QP_EZFIO, "config") + + l_util = dict() + + for m in l_module_with_ezfio_cfg: + + name_module = os.path.split(m)[1] + name_module_lower = name_module.lower() + + rel = name_module + abs_ = m + ez_module = Path(abs_, rel) + + rel = "EZFIO.cfg" + abs_ = join(m, "EZFIO.cfg") + ez_cfg = Path(abs_, rel) + + rel = "ezfio_interface.irp.f" + abs_ = join(m, rel) + ez_interface = Path(abs_, rel) + + rel = "{0}.ezfio_interface_config".format(name_module_lower) + abs_ = join(config_folder, rel) + ez_config = Path(abs_, rel) + + l_util[ez_module.rel] = EZ_handler(ez_module, ez_cfg, ez_interface, + ez_config) + + return l_util + + +def ninja_ezfio_cfg_build(l_util): + """ + Return the children created by EZFIO.cfg + For us is only ez_interface.irp.f and ez_config + """ + l_string = [] + + for m in l_util.itervalues(): + + str_ = "build {1} {2}: build_ezfio_interface {0}" + l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs, + m.ez_config.abs)))] + + l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))] + l_string += [""] + + return l_string + + +def ninja_ezfio_config_build(l_ezfio_config): + """ + For the ezfio_config present in module move then + """ + l_string = [] + + for m in l_ezfio_config: + file_source = m.path_in_module + file_create = m.path_in_ezfio + + l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create, + file_source)))] + l_string += [""] + + return l_string + + +def ninja_ezfio_rule(): + """ + Retun the rule for creation the ezfio + Set some variable + and run ninja + """ + l_flag = ["export {0}='${0}'".format(flag) + for flag in ["FC", "FCFLAGS", "IRPF90"]] + + install_lib_ezfio = comp_path(join(QP_EZFIO, "lib", "libezfio_irp.a")) + l_cmd = ["cd {0}".format(comp_path(QP_EZFIO))] + l_flag + l_cmd += ["make veryclean && make && rm -f {1} ; ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)] + + l_string = ["rule build_ezfio", + " command = {0}".format(" ; ".join(l_cmd)), + " pool = console", " description = Create $out", ""] + + return l_string + + +def ninja_ezfio_build(l_ezfio_config, l_util): + """ + Rule for creating the ezfio + we depend of the ezfio_config set by the user or created by EZFIO.cfg + """ + + l_ezfio_config = [i.path_in_ezfio for i in l_ezfio_config] + l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()] + + str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg))) + l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""] + + return l_string + + +# __ +# (_ ._ _ | o ._ | +# __) \/ | | | | | | | |< +# / +def get_source_destination(path_module, l_needed_molule): + """ + Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination']) + for a module + """ + return [Sym_link(m.abs, join(QP_SRC, path_module.rel, m.rel)) + for m in l_needed_molule] + + +def ninja_symlink_rule(): + """ + Return the command to create for the symlink + """ + return ["rule build_symlink", " command = rm -f $out ; ln -sf $in $out", ""] + + +def ninja_symlink_build(path_module, l_symlink): + """ + Create the symlink + and the l_symlink which are all the symlink list + """ + + if not l_symlink: + return [] + + l_folder = [s.destination for s in l_symlink] + + l_string = ["build l_symlink_{0} : phony {1}".format(path_module.rel, + " ".join(map(comp_path,l_folder))), + ""] + + for symlink in l_symlink: + l_string += ["build {0}: build_symlink {1}".format(*map(comp_path,(symlink.destination, symlink.source))), ""] + + return l_string + + +# +# _ o _|_ o _ ._ _ ._ _ +# o (_| | |_ | (_| | | (_) | (/_ +# _| _| +# +def ninja_gitignore_rule(): + """ + Return the command to create the gitignore + """ + return ["rule build_gitignore", + " command = module_handler.py create_git_ignore $module_rel", + " description = Create gitignore for $module_rel", ""] + + +def ninja_gitignore_build(path_module, d_binaries, l_symlink): + """ + """ + + path_gitignore = comp_path(join(path_module.abs, ".gitignore")) + + l_b = map(comp_path,[i.abs for i in d_binaries[path_module]]) + + root = "build {0}: build_gitignore {1}".format(path_gitignore, + " ".join(l_b)) + if l_symlink: + l_string = ["{0} || l_symlink_{1}".format(root, path_module.rel)] + else: + l_string = ["{0}".format(root)] + + l_string.extend((" module_rel = {0}".format(path_module.rel), "")) + + return l_string + + +# _ _ _ +# o ._ ._ _|_ (_| / \ ._ _ _. | _ +# | | |_) | | \_/ o | | | (_| |< (/_ +# | +# +def get_l_file_for_module(path_module): + ''' + return the list of irp.f in a module + ''' + l_depend = [] + l_src = [] + l_obj = [] + + l_template = [] + + for f in os.listdir(path_module.abs): + if f.lower().endswith(tuple([".template.f", ".include.f"])): + l_template.append(join(path_module.abs, f)) + elif f.endswith(".irp.f"): + l_depend.append(join(path_module.abs, f)) + elif f.lower().endswith(tuple([".f", ".f90", ".c", ".cpp", ".cxx"])): + l_depend.append(join(path_module.abs, f)) + l_src.append(f) + obj = '{0}.o'.format(os.path.splitext(f)[0]) + l_obj.append(obj) + elif f.lower().endswith(".o"): + l_obj.append(join(path_module.abs, f)) + elif f == "EZFIO.cfg": + l_depend.append(join(path_module.abs, "ezfio_interface.irp.f")) + + d = { + "l_depend": l_depend, + "l_src": l_src, + "l_obj": l_obj, + "l_template": l_template + } + + return d + + +def get_file_dependency(d_info_module): + """ + For a module return all the irp.f90 needed files + """ + d_irp = defaultdict(dict) + + for module, l_children in d_info_module.iteritems(): + + for key, values in get_l_file_for_module(module).iteritems(): + if key in ["l_src"]: + values = [join(module.abs, o) for o in values] + if key in ["l_obj"]: + values = [join(module.abs, "IRPF90_temp", o) for o in values] + + d_irp[module][key] = values + + for children in l_children: + for key, values in get_l_file_for_module(children).iteritems(): + if key in ["l_src"]: + values = [join(module.abs, children.rel, o) + for o in values] + if key in ["l_obj"]: + values = [join(module.abs, "IRPF90_temp", children.rel, o) + for o in values] + + d_irp[module][key].extend(values) + + return d_irp + + +def ninja_irpf90_make_rule(): + """ + The rule for creating the irpf90.make + Export the flag and compile + Only secontial make a possible + """ + + # ~#~#~#~#~ # + # F l a g s # + # ~#~#~#~#~ # + l_flag = [] + for flag in ["FC", "FCFLAGS", "LIB", "SRC", "OBJ"]: + str_ = "export {0}='${0}'".format(flag) + l_flag.append(str_) + + # ~#~#~ # + # c m d # + # ~#~#~ # + + l_cmd = ["cd $module_abs"] + l_flag + ["irpf90 $include_dir $IRPF90_FLAGS"] + + # ~#~#~#~#~#~ # + # s t r i n g # + # ~#~#~#~#~#~ # + + l_string = ["pool irp_pool", " depth = 1", "", "rule build_irpf90.ninja", + " command = {0}".format(" ; ".join(l_cmd)), + " pool = irp_pool", + " description = Running IRPF90 for $module_rel", ""] + + return l_string + + +def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp): + """ + Creatre the dependency for a irpf90.make + We need all the symklink and all the irp.f + """ + # ~#~#~#~#~#~ # + # O u t p u t # + # ~#~#~#~#~#~ # + + l_creation = [join(path_module.abs, i) + for i in ["irpf90_entities", "tags", + "IRPF90_temp/build.ninja"]] + str_creation = " ".join(map(comp_path,l_creation)) + + # ~#~#~#~#~#~#~#~#~#~ # + # D e p e n d a n c y # + # ~#~#~#~#~#~#~#~#~#~ # + + l_depend = map(comp_path,d_irp[path_module]["l_depend"]) + l_src = map(comp_path,d_irp[path_module]["l_src"]) + l_obj = map(comp_path,d_irp[path_module]["l_obj"]) + l_template = map(comp_path,d_irp[path_module]["l_template"]) + + if l_needed_molule: + l_symlink = ["l_symlink_{0}".format(path_module.rel)] + else: + l_symlink = [] + + str_depend = " ".join(l_depend + l_symlink + l_template) + + # ~#~#~#~#~#~#~#~#~#~#~ # + # N i n j a _ b u i l d # + # ~#~#~#~#~#~#~#~#~#~#~ # + + l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule] + + l_string = [ + "build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend), + " module_abs = {0}".format(comp_path(path_module.abs)), + " module_rel = {0}".format(comp_path(path_module.rel)), + " SRC = {0}".format(" ".join(l_src)), + " OBJ = {0}".format(" ".join(l_obj)), + " include_dir = {0}".format(" ".join(l_include_dir)), "" + ] + + return l_string + + + +# _ +# |_) o ._ _. ._ +# |_) | | | (_| | \/ +# / +def get_binaries(path_module): + """ + Return the list of binaries + (Path= namedtuple('Path', ['abs', 'rel']) for a module + """ + import subprocess + + try: + cmd = 'grep -l -e "^program " {0}/*.irp.f'.format(path_module.abs) + process = subprocess.Popen([cmd], + shell=True, + stdout=subprocess.PIPE, + stderr=subprocess.PIPE) + stdout, stderr = process.communicate() + except OSError: + return [] + else: + if not stdout: + return [] + elif "No such file or directory" not in stdout: + l_bin = [i.replace(".irp.f", "", 1) for i in stdout.split()] + return [Path(os.path.realpath(bin_), os.path.basename(bin_)) for bin_ in l_bin] + else: + return [] + + +def get_dict_binaries(l_module, mode="production"): + """ + Return a dict [module] = list_binaries + If the production mode is enabled, return header modules + which will produce all binaries + + Example : The module Full_CI can produce the binary SCF + so you dont need to compile at all the module Hartree-Fock + + But you need to change the path accordingly + Full_CI/Hartree-Fock/SCF + """ + d_binaries = defaultdict(list) + + # Create d_binaries + # Ake module => binaries generated + for module in l_module: + l_binaries = get_binaries(module) + if l_binaries: + d_binaries[module] += l_binaries + + if mode == "production": + + dict_root = module_instance.dict_root + dict_root_module_path = dict_module_genelogy_path(dict_root) + + d_binaries_condensed = defaultdict(list) + + for module in d_binaries: + + root_module = dict_root_module_path[module] + + if module == root_module: + d_binaries_condensed[root_module] += d_binaries[module] + else: + + l_binaries = [] + for binaries in d_binaries[module]: + p_abs = real_join(QP_SRC, root_module.rel) + p_abs = join(p_abs, module.rel, binaries.rel) + p_rel = binaries.rel + p = Path(p_abs, p_rel) + l_binaries.append(p) + + d_binaries_condensed[root_module] += l_binaries + + d_binaries = d_binaries_condensed + + return d_binaries + + +def ninja_binaries_rule(): + """ + Rule for creating the binaries + """ + + # ~#~#~ # + # c m d # + # ~#~#~ # + + l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && for i in $out ; do [ -x $$i ] && touch $$i ; done"] + + # ~#~#~#~#~#~ # + # s t r i n g # + # ~#~#~#~#~#~ # + + l_string = ["rule build_binaries", + " command = {0}".format(" ; ".join(l_cmd)), + " pool = console", + " description = Create all the binaries from $module_rel", + ""] + + return l_string + + +def ninja_binaries_build(path_module, l_children, d_binaries): + """ + The binaries need the EZFIO_LIB, and the irpf90.make (aka build.ninja) + """ + + # ~#~#~ # + # c m d # + # ~#~#~ # + + ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja") + l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]]) + + # ~#~#~#~#~#~ # + # s t r i n g # + # ~#~#~#~#~#~ # + + l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin), + EZFIO_LIB, + ninja_module_path), + " module_abs = {0}".format(comp_path(path_module.abs)), + " module_rel = {0}".format(path_module.rel), ""] + + return l_string + + +def ninja_module_build(path_module, d_binaries): + + l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]]) + + path_readme = os.path.join(comp_path(path_module.abs), "README.rst") + + l_string = ["build module_{0}: phony {1}".format(path_module.rel, + " ".join(l_abs_bin)) ] + + return l_string + + +# +# |\/| _ _| | _ +# | | (_) (_| |_| | (/_ +# +def save_subninja_file(path_module): + l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)), + ""] + + l_string += ["rule update_build_ninja_root", + " command = {0} update".format(__file__), + ""] + + l_string += ["rule make_local_binaries", + " command = ninja -f {0} module_{1}".format(ROOT_BUILD_NINJA, path_module.rel), + " pool = console", + " description = Compile only {0}".format(path_module.rel), + ""] + + l_string += ["rule make_all_binaries", + " command = ninja -f {0}".format(ROOT_BUILD_NINJA), + " pool = console", + " description = Compiling all modules", + ""] + + l_string += ["rule make_clean", + " command = module_handler.py clean {0}".format(path_module.rel), + " description = Cleaning module {0}".format(path_module.rel), + ""] + + l_string += ["rule executables", + " command = make -C {0} executables .gitignore qp_edit.native qp_run.native".format(join("$QP_ROOT","ocaml")), + " description = Updating OCaml executables", + ""] + + l_string += ["build dummy_target: update_build_ninja_root", "", + "build all: make_all_binaries dummy_target", "", + "build local: make_local_binaries dummy_target", "", + "build executables: executables local dummy_target", "", + "default executables", "", "build clean: make_clean dummy_target", + ""] + + path_ninja_cur = join(path_module.abs, "build.ninja") + + with open(path_ninja_cur, "w") as f: + f.write(header) + f.write("\n".join(l_string)) + + +def create_build_ninja_global(): + l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)), + ""] + + l_string = ["rule update_build_ninja_root", + " command = {0} update".format(__file__), + ""] + + l_string += ["rule make_all", + " command = ninja -f {0}".format(ROOT_BUILD_NINJA), + " pool = console", " description = Compiling all modules", + ""] + + l_string += ["rule make_clean", + " command = module_handler.py clean --all", + " description = Cleaning all modules", ""] + + l_string += ["rule make_ocaml", + " command = make -C {0}/ocaml".format("$QP_ROOT"), + " pool = console", + " description = Compiling OCaml tools", + ""] + + + l_string += ["build dummy_target: update_build_ninja_root", + "build ocaml_target: make_ocaml all", + "", + "build all: make_all dummy_target", + "default ocaml_target", + "", + "build clean: make_clean dummy_target", + "", ] + + path_ninja_cur = join(QP_ROOT, "build.ninja") + + with open(path_ninja_cur, "w") as f: + f.write(header) + f.write("\n".join(l_string)) + +# +# |\/| _. o ._ +# | | (_| | | | +# +if __name__ == "__main__": + arguments = docopt(__doc__) + + pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle") + + if arguments["update"]: + with open(pickle_path, 'rb') as handle: + arguments = pickle.load(handle) + + elif arguments["create"]: + + arguments[""] = os.path.realpath(arguments[""]) + + with open(pickle_path, 'wb') as handle: + pickle.dump(arguments, handle) + + pwd_config_file = arguments[""] + + # _ + # |_ ._ _. ._ o _. |_ | _ _ + # |_ | | \/ \/ (_| | | (_| |_) | (/_ _> + # + + l_string = ninja_create_env_variable(pwd_config_file) + + # _ + # |_) | _ + # | \ |_| | (/_ + # + l_string += ninja_ezfio_cfg_rule() + + l_string += ninja_symlink_rule() + + l_string += ninja_irpf90_make_rule() + l_string += ninja_gitignore_rule() + + l_string += ninja_binaries_rule() + + l_string += ninja_ezfio_config_rule() + l_string += ninja_ezfio_rule() + + # _ + # |_) o | _| _ _ ._ _ ._ _. | + # |_) |_| | | (_| (_| (/_ | | (/_ | (_| | + # _| + l_module_with_ezfio_cfg = get_l_module_with_ezfio_cfg() + l_util = get_children_of_ezfio_cfg(l_module_with_ezfio_cfg) + l_ezfio_config = get_l_ezfio_config() + + l_string += ninja_ezfio_cfg_build(l_util) + l_string += ninja_ezfio_config_build(l_ezfio_config) + l_string += ninja_ezfio_build(l_ezfio_config, l_util) + + # _ _ + # |_) o | _| _|_ _ ._ ._ _ _ _| | _ + # |_) |_| | | (_| | (_) | | | | (_) (_| |_| | (/_ + # + # + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # G e n e a l o g y _ d i c t # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + d_genealogy = module_instance.dict_descendant + d_genealogy_path = dict_module_genelogy_path(d_genealogy) + d_irp = get_file_dependency(d_genealogy_path) + + dict_root = module_instance.dict_root + dict_root_path = dict_module_genelogy_path(dict_root) + + l_all_module = d_genealogy_path.keys() + + # ~#~#~#~#~#~#~#~#~#~#~#~#~ # + # M o d u l e _ t o _ i r p # + # ~#~#~#~#~#~#~#~#~#~#~#~#~ # + + d_binaries = get_dict_binaries(l_all_module, mode="development") + l_module = d_binaries.keys() + + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # C h e c k _ c o h e r e n c y # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + for module in dict_root_path.values(): + + if module not in d_binaries: + l_msg = ["{0} is a root module but does not contain a main file.", + "- Create it in {0}", + "- Or delete {0} `qp_module uninstall {0}`", + "- Or install a module that needs {0} with a main "] + + print "\n".join(l_msg).format(module.rel) + sys.exit(1) + + # ~#~#~#~#~#~#~#~#~#~#~#~ # + # G l o b a l _ b u i l d # + # ~#~#~#~#~#~#~#~#~#~#~#~ # + + create_build_ninja_global() + + # ~#~#~#~#~#~#~#~#~#~#~#~ # + # C r e a t e _ r u l e s # + # ~#~#~#~#~#~#~#~#~#~#~#~ # + + for module_to_compile in l_module: + + if module_to_compile.rel == "dummy": + continue + + # ~#~#~#~#~#~#~#~ # + # S y m l i n k # + # ~#~#~#~#~#~#~#~ # + l_children = d_genealogy_path[module_to_compile] + l_symlink = get_source_destination(module_to_compile, l_children) + + l_string += ninja_symlink_build(module_to_compile, l_symlink) + + # ~#~#~#~#~#~#~#~ # + # i r p . f 9 0 # + # ~#~#~#~#~#~#~#~ # + l_string += ninja_irpf90_make_build(module_to_compile, l_children, + d_irp) + + l_string += ninja_binaries_build(module_to_compile, l_children, + d_binaries) + + + l_string += ninja_module_build(module_to_compile, d_binaries) + + l_string += ninja_gitignore_build(module_to_compile, d_binaries, + l_symlink) + + save_subninja_file(module_to_compile) + + # ~#~#~#~#~ # + # S a v e s # + # ~#~#~#~#~ # + + with open(ROOT_BUILD_NINJA_EXP, "w+") as f: + f.write(header) + f.write("\n".join(l_string)) diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py new file mode 100755 index 00000000..7a9af801 --- /dev/null +++ b/scripts/compilation/read_compilation_cfg.py @@ -0,0 +1,47 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +import os, sys +import ConfigParser + + +def get_l_option_section(config): + """List of options chosen by the user""" + l = [o for o in ['OPENMP'] if config.getboolean("OPTION", o)] + l.append(config.get("OPTION", "MODE").strip()) + return l + + +def get_compilation_option(pwd_cfg, flag_name): + """ + Return the flag compilation of a compile.cfg located in pwd_cfg + """ + if not os.path.isfile(pwd_cfg): + print "Configuration file %s not found"%(pwd_cfg) + sys.exit(1) + + config = ConfigParser.ConfigParser() + config.read(pwd_cfg) + + if flag_name == "FC" and config.getboolean("OPTION","CACHE"): + l = ["cache_compile.py"] + else: + l = [] + + l_option_section = get_l_option_section(config) + + for section in ["COMMON"] + l_option_section: + try: + l.extend(config.get(section, flag_name).split()) + except ConfigParser.NoOptionError: + pass + + return " ".join(l) + +if __name__ == '__main__': + + qpackage_root = os.environ['QP_ROOT'] + pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg") + + print get_compilation_option(pwd_cfg, "FC") + print get_compilation_option(pwd_cfg, "FCFLAGS") diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py new file mode 100755 index 00000000..709c26f6 --- /dev/null +++ b/scripts/ezfio_interface/ei_handler.py @@ -0,0 +1,823 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- +""" +Welcome to the ei_handler. +We will create all the ezfio related stuff from a EZFIO.cfg file. + +Usage: + ei_handler.py [--path_module=] + [--irpf90] + [--ezfio_config] + [--ocaml] + [--ezfio_default] + ei_handler.py list_supported_types + ei_handler.py ocaml_global + +By default all the option are executed. + +Options: + -h --help + --irpf90 Create the `/ezfio_interface.irpf90` + which contains all the providers needed + --ezfio_config Create the `_ezfio_interface_config` in + `${QP_EZFIO}/config/` + --ocaml Create all the stuff needed by *qp_edit*: + -`Input_.ml` and + - _ezfio_interface_default` + ocaml_global Create the *qp_edit* + +Format specification : + +Required: + [] The name of the provider in irp.f90 and in the EZFIO lib + doc: The plain text documentation + type: A Fancy_type supported by the ocaml. + type `ei_handler.py get_supported_type` for a list + interface: The interface is list of string sepeared by "," which can contain : + - ezfio (if you only whant the ezfiolib) + - provider (if you want the provider) + - ocaml (if you want the ocaml gestion) +Optional: + default: The default value needed, + if 'ocaml' is in interface list. + ! No list is allowed for now ! + size: The size information. + (by default is one) + Example : 1, =sum(ao_num); (ao_num,3) + ATTENTION : The module and the value are separed by a "." not a "_". + For example (determinants.n_det) + ezfio_name: The name for the EZFIO lib + (by default is ) + ezfio_dir: Will be the folder of EZFIO. + (by default is ) + +Example of EZFIO.cfg: +``` +[thresh_SCF] +doc: Threshold on the convergence of the Hartree Fock energy +type: Threshold +default: 1.e-10 +interface: provider,ezfio,ocaml +size: 1 + +[energy] +type: double precision +doc: Calculated HF energy +interface: ezfio +``` +""" +from docopt import docopt + +import sys +import os +import os.path + +import ConfigParser + +from collections import defaultdict +from collections import namedtuple + +from qp_decorator import cache + +from os import listdir +from os.path import isdir, join, exists + + +from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO + +Type = namedtuple('Type', 'fancy ocaml fortran') +Module = namedtuple('Module', 'path lower') + + +def is_bool(str_): + """ + Take a string, if is a bool return the conversion into + fortran and ocaml. + """ + if "true" in str_.strip().lower(): + return Type(None, "true", ".True.") + elif "false" in str_.strip().lower(): + return Type(None, "false", ".False") + else: + raise TypeError + + +@cache +def get_type_dict(): + """ + This function makes the correspondance between the type of value read in + EZFIO.cfg into the f90 and OCaml type. + return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran') + For example fancy_type['Ndet'].fortran = integer + .ocaml = int + """ + + # ~#~#~#~ # + # I n i t # + # ~#~#~#~ # + + fancy_type = defaultdict(dict) + + # ~#~#~#~#~#~#~#~ # + # R a w _ t y p e # + # ~#~#~#~#~#~#~#~ # + + fancy_type['integer'] = Type(None, "int", "integer") + fancy_type['integer*8'] = Type(None, "int", "integer*8") + + fancy_type['int'] = Type(None, "int", "integer") + fancy_type['int64'] = Type(None, "int64", "integer*8") + + fancy_type['float'] = Type(None, "float", "double precision") + fancy_type['double precision'] = Type(None, "float", "double precision") + + fancy_type['logical'] = Type(None, "bool", "logical") + fancy_type['bool'] = Type(None, "bool", "logical") + + fancy_type['character*(32)'] = Type(None, "string", "character*(32)") + fancy_type['character*(64)'] = Type(None, "string", "character*(64)") + fancy_type['character*(256)'] = Type(None, "string", "character*(256)") + + # ~#~#~#~#~#~#~#~ # + # q p _ t y p e s # + # ~#~#~#~#~#~#~#~ # + + # Dict to change ocaml LowLevel type into FortranLowLevel type + ocaml_to_fortran = {"int": "integer", + "int64": "integer*8", + "float": "double precision", + "logical": "logical", + "string": "character*32"} + + # Read and parse qptype generate + src = join(QP_OCAML, "qptypes_generator.ml") + + with open(src, "r") as f: + r = f.read() + + # Generate + l_gen = [i for i in r.splitlines() if i.strip().startswith("*")] + + # Untouch + b = r.find('let untouched = "') + e = r.find('let parse_input', b) + + l_un = [i for i in r[b:e].splitlines() if i.strip().startswith("module")] + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # q p _ t y p e s _ g e n e r a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + # Read the fancy_type, the ocaml. and convert the ocaml to the fortran + for i in l_gen + l_un: + str_fancy_type = i.split()[1].strip() + str_ocaml_type = i.split()[3] + + if str_ocaml_type != 'sig': + str_fortran_type = ocaml_to_fortran[str_ocaml_type] + else: + str_fortran_type = 'character*(32)' + str_ocaml_type = 'string' + + fancy_type[str_fancy_type] = Type(str_fancy_type, + str_ocaml_type, + str_fortran_type) + + fancy_type["MO_class"] = Type("MO_class", "MO_class", "character*(32)") + + # ~#~#~#~#~#~#~#~ # + # F i n a l i z e # + # ~#~#~#~#~#~#~#~ # + return dict(fancy_type) + + +type_dict = get_type_dict() + + +def get_dict_config_file(module_obj): + """ + Input: + module_obj.path is the config file + (for example FULL_PATH/EZFIO.cfg) + module_obj.lower is the MODULE name lowered + (Ex fullci) + + Return a dict d[provider_name] = {type, + doc, + ezfio_name, + ezfio_dir, + size, + interface, + default} + """ + # ~#~#~#~ # + # I n i t # + # ~#~#~#~ # + d = defaultdict(dict) + l_info_optional = ["ezfio_dir", "ezfio_name", "size"] + + # ~#~#~#~#~#~#~#~#~#~#~ # + # L o a d _ C o n f i g # + # ~#~#~#~#~#~#~#~#~#~#~ # + + config_file = ConfigParser.ConfigParser() + config_file.readfp(open(module_obj.path)) + + # ~#~#~#~#~#~#~#~#~ # + # F i l l _ d i c t # + # ~#~#~#~#~#~#~#~#~ # + + def error(o, p, c): + "o option ; p provider_name ;c module_obj.path" + print "You need a {0} for {1} in {2}".format(o, p, c) + + for section in config_file.sections(): + # pvd = provider + pvd = section.lower() + + d[pvd]["module"] = module_obj + + # Create the dictionary which contains the default value + d_default = {"ezfio_name": pvd, + "ezfio_dir": module_obj.lower, + "size": "1"} + + # Check if type is avalaible + try: + type_ = config_file.get(section, "type").strip() + except ConfigParser.NoOptionError: + error("type", pvd, module_obj.path) + sys.exit(1) + + if type_ not in type_dict: + print "{0} not avalaible. Choose in:".format(type_).strip() + print ", ".join(sorted([i for i in type_dict])) + sys.exit(1) + else: + d[pvd]["type"] = type_dict[type_] + + # Fill the dict with REQUIRED information + try: + d[pvd]["doc"] = config_file.get(section, "doc") + except ConfigParser.NoOptionError: + error("doc", pvd, module_obj.path) + sys.exit(1) + + try: + interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")] + except ConfigParser.NoOptionError: + error("doc", pvd, module_obj.path) + sys.exit(1) + else: + if not any(i in ["ezfio", "provider", "ocaml"] for i in interface): + print "Bad keyword for interface for {0}".format(pvd) + sys.exit(1) + else: + d[pvd]["interface"] = interface + + # Fill the dict with OPTIONAL information + for option in l_info_optional: + try: + d[pvd][option] = config_file.get(section, option).lower() + except ConfigParser.NoOptionError: + if option in d_default: + d[pvd][option] = d_default[option] + + # If interface is input we need a default value information + + try: + default_raw = config_file.get(section, "default") + except ConfigParser.NoOptionError: + if "ocaml" in d[pvd]["interface"]: + error("default", pvd, module_obj.path) + sys.exit(1) + else: + pass + else: + try: + d[pvd]["default"] = is_bool(default_raw) + except TypeError: + d[pvd]["default"] = Type(None, default_raw, default_raw) + + return dict(d) + + +def create_ezfio_provider(dict_ezfio_cfg): + import re + + """ + From dict d[provider_name] = {type, + doc, + ezfio_name, + ezfio_dir, + interface, + default + size} + create the a list which contains all the code for the provider + output = output_dict_info['ezfio_dir' + return [code, ...] + """ + + from ezfio_generate_provider import EZFIO_Provider, gen_ezfio_provider_disk_access + dict_code_provider = dict() + + ez_p = EZFIO_Provider() + for provider_name, dict_info in dict_ezfio_cfg.iteritems(): + if "provider" in dict_info["interface"]: + ez_p.set_type(dict_info['type'].fortran) + ez_p.set_name(provider_name) + ez_p.set_doc(dict_info['doc']) + ez_p.set_ezfio_dir(dict_info['ezfio_dir']) + ez_p.set_ezfio_name(dict_info['ezfio_name']) + ez_p.set_output("6") + + # (nuclei.nucl_num,pseudo.klocmax) => (nucl_num,klocmax) + ez_p.set_size(re.sub(r'\w+\.', "", dict_info['size'])) + + str_ = str(ez_p) + "\n" + if dict_info['type'].fancy == 'Disk_access': + + allowed_prefix = ['disk_access', 'io'] + assert (any(provider_name.startswith(p) for p in allowed_prefix)) + + provider_name_c = provider_name + for p in allowed_prefix: + if provider_name_c.startswith(p): + provider_name_c = provider_name_c.replace(p+'_','',1) + + str_ += gen_ezfio_provider_disk_access(provider_name, provider_name_c) + + dict_code_provider[provider_name] = str_ + + return dict_code_provider + + +def save_ezfio_provider(path_head, dict_code_provider): + """ + Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider + """ + + path = "{0}/ezfio_interface.irp.f".format(path_head) + + l_output = ["! DO NOT MODIFY BY HAND", + "! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py", + "! from file {0}/EZFIO.cfg".format(path_head), + "\n"] + + l_output += [code for code in dict_code_provider.values()] + + output = "\n".join(l_output) + + with open(path, "w+") as f: + f.write(output) + + +def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): + """ + From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc} + Return the string ezfio_interface_config + """ + + def size_format_to_ezfio(size_raw): + """ + If size_raw == "=" is a formula -> do nothing; return + Else convert the born of a multidimential array + (12,begin:end) into (12,begin+end+1) for example + If the value are between parenthses -> do nothing; return + """ + + size_raw = str(size_raw) + if size_raw.startswith('='): + size_convert = size_raw.replace('.', '_') + else: + size_raw = provider_info["size"].translate(None, "()") + size_raw = size_raw.replace('.', '_') + + a_size_raw = [] + for dim in size_raw.split(","): + try: + (begin, end) = map(str.strip, dim.split(":")) + except ValueError: + a_size_raw.append(dim) + else: + if begin[0] == '-': + a_size_raw.append("{0}+{1}+1".format(end, begin[1:])) + else: + a_size_raw.append("{0}-{1}+1".format(end, begin)) + + size_raw = ",".join(a_size_raw) + + size_convert = "({0})".format(size_raw) + return size_convert + + def create_format_string(size): + """ + Take a size number and + return the string format for being right align with this offset + """ + return "{{0:<{0}}}".format(size).format + + # ~#~#~#~#~#~#~#~#~#~#~# # + # F o r m a t _ i n f o # + # ~#~#~#~#~#~#~#~#~#~#~# # + + lenmax_name = max([len(i) for i in dict_ezfio_cfg]) + lenmax_type = max([len(i["type"].fortran) + for i in dict_ezfio_cfg.values()]) + + str_name_format = create_format_string(lenmax_name + 2) + str_type_format = create_format_string(lenmax_type + 2) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t h e _ s t r i n g # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + # Checking is many ezfio_dir provided + l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()] + + if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir): + print >> sys.stderr, "You have many ezfio_dir. Not supported yet" + raise TypeError + else: + result = [l_ezfio_dir[0]] + + for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()): + + # Get the value from dict + name_raw = provider_info["ezfio_name"].lower() + + fortran_type_raw = provider_info["type"].fortran + + if "size" in provider_info and not provider_info["size"] == "1": + size_raw = provider_info["size"] + else: + size_raw = None + + # It is the last so we don't need to right align it + str_size = size_format_to_ezfio(size_raw) if size_raw else "" + + if "default" in provider_info and provider_info["default"].fortran.startswith("="): + str_default = provider_info["default"].fortran.replace('.', '_') + else: + str_default = "" + + # Get the string in to good format (left align and co) + str_name = str_name_format(name_raw) + str_fortran_type = str_type_format(fortran_type_raw) + + # Return the string + if config_or_default == "config": + s = " {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default) + elif config_or_default == "default": + try: + str_value = provider_info["default"].ocaml + except KeyError: + continue + else: + s = " {0} {1}".format(str_name, str_value) + else: + raise KeyError + # Append + result.append(s) + result.append("\n") + + return "\n".join(result) + + +def create_ezfio_config(dict_ezfio_cfg): + return create_ezfio_stuff(dict_ezfio_cfg, + config_or_default="config") + + +def save_ezfio_config(module_lower, str_ezfio_config): + """ + Write the str_ezfio_config in + "$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower) + """ + name = "{0}.ezfio_interface_config".format(module_lower) + path = os.path.join(QP_EZFIO, "config", name) + + with open(path, "w+") as f: + f.write(str_ezfio_config) + + +def create_ezfio_default(dict_ezfio_cfg): + return create_ezfio_stuff(dict_ezfio_cfg, + config_or_default="default") + + +def save_ezfio_default(module_lower, str_ezfio_default): + """ + Write the str_ezfio_config in + "$QP_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower) + """ + + root_ezfio_default = "{0}/data/ezfio_defaults/".format( + QP_ROOT) + path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default, + module_lower) + with open(path, "w+") as f: + f.write(str_ezfio_default) + + +def create_ocaml_input(dict_ezfio_cfg, module_lower): + + # ~#~#~#~# # + # I n i t # + # ~#~#~#~# # + + from ezfio_generate_ocaml import EZFIO_ocaml + + l_ezfio_name = [] + l_type = [] + l_doc = [] + + for k, v in dict_ezfio_cfg.iteritems(): + if "ocaml" in v['interface']: + l_ezfio_name.append(v['ezfio_name']) + l_type.append(v["type"]) + l_doc.append(v["doc"]) + + if not l_ezfio_name: + raise ValueError + + e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name, + l_type=l_type, + l_doc=l_doc) + + # ~#~#~#~#~#~#~#~# # + # C r e a t i o n # + # ~#~#~#~#~#~#~#~# # + + template = ['(* =~=~ *)', + '(* Init *)', + '(* =~=~ *)', + ""] + + template += ["open Qptypes;;", + "open Qputils;;", + "open Core;;", + "", + "module {0} : sig".format(module_lower.capitalize())] + + template += [e_glob.create_type()] + + template += [" val read : unit -> t option", + " val write : t-> unit", + " val to_string : t -> string", + " val to_rst : t -> Rst_string.t", + " val of_rst : Rst_string.t -> t option", + "end = struct"] + + template += [e_glob.create_type()] + + template += ['', + ' let get_default = Qpackage.get_ezfio_default "{0}";;'.format(module_lower), + ''] + + template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)', + '(* Generate Special Function *)', + '(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)', + ""] + + for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()): + + if 'default' not in d_val: + continue + + ezfio_dir = d_val["ezfio_dir"] + ezfio_name = d_val["ezfio_name"] + + e = EZFIO_ocaml(ezfio_dir=ezfio_dir, + ezfio_name=ezfio_name, + type=d_val["type"]) + + template += [e.create_read(), + e.create_write(), + ""] + + template += ['(* =~=~=~=~=~=~=~=~=~=~=~=~ *)', + '(* Generate Global Function *)', + '(* =~=~=~=~=~=~=~=~=~=~=~=~ *)', + ""] + + template += [e_glob.create_read_global(), + e_glob.create_write_global(), + e_glob.create_to_string(), + e_glob.create_to_rst()] + + template += [" include Generic_input_of_rst;;", + " let of_rst = of_rst t_of_sexp;;", + "", + "end"] + + return "\n".join(template) + + +def save_ocaml_input(module_lower, str_ocaml_input): + """ + Write the str_ocaml_input in + qp_path.QP_OCAML/Input_{0}.ml".format(module_lower) + """ + + name = "Input_{0}.ml".format(module_lower) + + path = join(QP_OCAML, name) + + with open(path, "w+") as f: + f.write(str_ocaml_input) + + +def get_l_module_with_auto_generate_ocaml_lower(): + """ + Get all modules which have EZFIO.cfg with OCaml data + (NB `search` in all the lines and `match` only in one) + """ + + # ~#~#~#~#~#~#~#~ # + # L _ f o l d e r # + # ~#~#~#~#~#~#~#~ # + + l_folder = [f for f in listdir(QP_SRC) if isdir(join(QP_SRC, f))] + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # L _ m o d u l e _ l o w e r # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + l_module_lower = [] + import re + p = re.compile(ur'interface:.*ocaml') + + for f in l_folder: + path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f) + if exists(path): + with open(path, 'r') as file_: + if p.search(file_.read()): + l_module_lower.append(f.lower()) + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return l_module_lower + + +def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower): + """ + Create the Input_auto_generated.ml and qp_edit.ml str + """ + + # ~#~#~#~#~#~#~#~# # + # C r e a t i o n # + # ~#~#~#~#~#~#~#~# # + + from ezfio_generate_ocaml import EZFIO_ocaml + + path = QP_ROOT + "/scripts/ezfio_interface/qp_edit_template" + + with open(path, "r") as f: + template_raw = f.read() + + e = EZFIO_ocaml(l_module_lower=l_module_with_auto_generate_ocaml_lower) + + template = template_raw.format(keywords=e.create_qp_keywords(), + keywords_to_string=e.create_qp_keywords_to_string(), + section_to_rst=e.create_qp_section_to_rst(), + write=e.create_qp_write(), + tasks=e.create_qp_tasks()) + + input_auto = e.create_input_auto_generated() + + return (template, input_auto) + + +def save_ocaml_input_auto(str_ocaml_input_global): + """ + Write the str_ocaml_input in + qp_path.QP_OCAML/Input_auto_generated.ml + """ + + name = "Input_auto_generated.ml" + path = join(QP_OCAML, name) + + with open(path, "w+") as f: + f.write(str_ocaml_input_global) + + +def save_ocaml_qp_edit(str_ocaml_qp_edit): + """ + Write the str_ocaml_qp_edit in + qp_path.QP_OCAML/qp_edit.ml + """ + + name = "qp_edit.ml" + path = join(QP_OCAML, name) + + with open(path, "w+") as f: + f.write(str_ocaml_qp_edit) + + +def code_generation(arguments, dict_ezfio_cfg, m): + + module_lower = m.lower + path_dirname = m.path.replace("/EZFIO.cfg", "") + + # ~#~#~#~#~#~#~#~#~#~ # + # W h a t _ t o _ d o # + # ~#~#~#~#~#~#~#~#~#~ # + if any([arguments[i] for i in ["--irpf90", + "--ezfio_config", + "--ocaml", + "--ezfio_default"]]): + # User changer somme argument, do what he want + do_all = False + else: + # Do all the stuff + do_all = True + + # ~#~#~#~#~#~#~ # + # I R P . f 9 0 # + # ~#~#~#~#~#~#~ # + + if do_all or arguments["--irpf90"]: + l_str_code = create_ezfio_provider(dict_ezfio_cfg) + save_ezfio_provider(path_dirname, l_str_code) + + # ~#~#~#~#~#~#~#~#~#~#~#~ # + # e z f i o _ c o n f i g # + # ~#~#~#~#~#~#~#~#~#~#~#~ # + + if do_all or arguments["--ezfio_config"]: + str_ezfio_config = create_ezfio_config(dict_ezfio_cfg) + save_ezfio_config(module_lower, str_ezfio_config) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # O c a m l & e z f i o _ d e f a u l t # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + if do_all or arguments["--ocaml"]: + try: + str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower) + except ValueError: + pass + else: + save_ocaml_input(module_lower, str_ocaml_input) + + str_ezfio_default = create_ezfio_default(dict_ezfio_cfg) + save_ezfio_default(module_lower, str_ezfio_default) + +if __name__ == "__main__": + arguments = docopt(__doc__) + # ___ + # | ._ o _|_ + # _|_ | | | |_ + # + if arguments["list_supported_types"]: + for i in sorted(get_type_dict()): + print i + sys.exit(0) + + if arguments["ocaml_global"]: + + # ~#~#~#~# # + # I n i t # + # ~#~#~#~# # + + l_module = get_l_module_with_auto_generate_ocaml_lower() + + str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global(l_module) + save_ocaml_input_auto(str_ocaml_input_auto) + save_ocaml_qp_edit(str_ocaml_qp_edit) + sys.exit(0) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # G e t _ m o d u l e _ d i r # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + if arguments["--path_module"]: + path_dirname = os.path.abspath(arguments["--path_module"]) + else: + path_dirname = os.getcwd() + + root_module = os.path.split(path_dirname)[1] + + l_module = [root_module] + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # G e t _ l _ d i c t _ e z f i o _ c f g # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_module_with_ezfio = [] + + for f in l_module: + path = join(QP_SRC, f, "EZFIO.cfg") + if exists(path): + l_module_with_ezfio.append(Module(path, f.lower())) + + l_dict_ezfio_cfg = [(m, get_dict_config_file(m)) for m in l_module_with_ezfio] + + # _ + # / _ _| _ _ _ ._ _ ._ _. _|_ o _ ._ + # \_ (_) (_| (/_ (_| (/_ | | (/_ | (_| |_ | (_) | | + # _| + + for (m, dict_ezfio_cfg) in l_dict_ezfio_cfg: + code_generation(arguments, dict_ezfio_cfg, m) diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py new file mode 100755 index 00000000..deea0463 --- /dev/null +++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py @@ -0,0 +1,490 @@ +#!/usr/bin/env python2 +""" +This program generates all the +OCaml templates needed by qp_edit + +You can see `ezfio_generate_provider.py` +for an example. +""" + +import sys + +# If type in **kwargs +from ei_handler import Type + + +class EZFIO_ocaml(object): + + def __init__(self, **kwargs): + + for k, v in kwargs.iteritems(): + + try: + exec "self.{0} = {1}".format(k, v) + except NameError: + exec "self.{0} = '{1}'".format(k, v) + + @property + def Ocaml_type(self): + return self.type.ocaml.capitalize() + + @property + def ocaml_type(self): + return self.type.ocaml + + @property + def fancy_type(self): + return self.type.fancy + + def check_if_init(self, l_arg, name): + for i in l_arg: + try: + exec "self.{0}".format(i) + except AttributeError: + msg = "You need to provide a '{0}' for creating {1}" + raise KeyError(msg.format(i, name)) + + def create_read(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + ezfio_dir = str + ezfio_name = str + type = Named_tuple(fancy_type, ocaml_type, fortrant_type) + + Return the read template + ''' + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["ezfio_dir", "ezfio_name", "type"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = [ + '(* Read snippet for {self.ezfio_name} *)', + 'let read_{self.ezfio_name} () =', + ' if not (Ezfio.has_{self.ezfio_dir}_{self.ezfio_name} ()) then', + ' get_default "{self.ezfio_name}"', + ' |> {self.Ocaml_type}.of_string', + ' |> Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}', + ' ;', + ' Ezfio.get_{self.ezfio_dir}_{self.ezfio_name} ()'] + + if self.fancy_type: + l_template += [" |> {self.fancy_type}.of_{self.ocaml_type}"] + + l_template += [";;"] + + template = "\n ".join(l_template) + + # ~#~#~#~#~#~ # + # R e n d e r # + # ~#~#~#~#~#~ # + + template_rendered = template.format(**locals()) + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return template_rendered + + def create_write(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + ezfio_dir = str + ezfio_name = str + type = Named_tuple(fancy_type, ocaml_type, fortrant_type) + + Return the read template + ''' + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["ezfio_dir", "ezfio_name", "type"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ['(* Write snippet for {self.ezfio_name} *)'] + + if self.fancy_type: + l_template += ['let write_{self.ezfio_name} var = ', + ' {self.fancy_type}.to_{self.ocaml_type} var', + ' |> Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}'] + else: + l_template += ['let write_{self.ezfio_name} =', + ' Ezfio.set_{self.ezfio_dir}_{self.ezfio_name}'] + + l_template += [';;'] + + template = "\n ".join(l_template) + + # ~#~#~#~#~#~ # + # R e n d e r # + # ~#~#~#~#~#~ # + + template_rendered = template.format(**locals()) + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return template_rendered + + def create_type(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + l_ezfio_name = [provider_name, ...] + l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] + + Return the type template + ''' + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_ezfio_name", "l_type"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ["(* Generate type *)", + "type t = ", + " {"] + + for p, t in zip(self.l_ezfio_name, self.l_type): + + if t.fancy: + l_template += [" {0:<30} : {1}.t;".format(p, t.fancy)] + else: + l_template += [" {0:<30} : {1};".format(p, t.ocaml)] + + l_template += [" } [@@deriving sexp]", + ";;"] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return "\n ".join(l_template) + + def create_read_global(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + l_ezfio_name = [ezfio_name, ...] + + Return the read_global template + ''' + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_ezfio_name"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ["(* Read all *)", + "let read() = ", + " Some", + " {"] + + l_template += [" {0:<30} = read_{0} ();".format(p) + for p in self.l_ezfio_name] + + l_template += [" }", + ";;"] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return "\n ".join(l_template) + + def create_write_global(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + l_ezfio_name = [provider_name, ...] + + Return the type template + ''' + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_ezfio_name"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ["(* Write all *)", + "let write{ "] + l_template += [" {0};".format(p) for p in self.l_ezfio_name] + l_template += [" } ="] + l_template += [" write_{0:<30} {0};".format(p) + for p in self.l_ezfio_name] + l_template += [";;"] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return "\n ".join(l_template) + + def create_to_string(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + l_ezfio_name = [provider_name, ...] + l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] + + Return the type template + ''' + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_ezfio_name", "l_type"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ['(* to_string*)', + 'let to_string b =', + ' Printf.sprintf "'] + + l_template += ["{0} = %s".format(p) for p in self.l_ezfio_name] + l_template += ['"'] + + for p, t in zip(self.l_ezfio_name, self.l_type): + + if t.fancy: + str_ = t.fancy + else: + str_ = t.ocaml.capitalize() + + l_template += [" ({0}.to_string b.{1})".format(str_, p)] + + l_template += [";;"] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return "\n ".join(l_template) + + def create_to_rst(self): + ''' + You need to instantiate the EZFIO_ocaml with this keyword argument + l_ezfio_name = [provider_name, ...] + l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] + + Return the type template + ''' + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_ezfio_name", "l_type", "l_doc"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ['(* to_rst*)', + 'let to_rst b =', + ' Printf.sprintf "'] + + for p, d in zip(self.l_ezfio_name, self.l_doc): + + l_template += ["{0} ::".format(d), + "", + " {0} = %s".format(p), + ""] + l_template += ['"'] + + for p, t in zip(self.l_ezfio_name, self.l_type): + + if t.fancy: + str_ = t.fancy + else: + str_ = t.ocaml.capitalize() + + l_template += [" ({0}.to_string b.{1})".format(str_, p)] + + l_template += ["|> Rst_string.of_string", + ";;"] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + return "\n ".join(l_template) + + def create_input_auto_generated(self): + """ + Generate the include of all the Input_module.lower template + """ + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + l_template = ["(* Auto generate. Do not modify by Hand *)"] + + l_template = ['open Qputils;;', + 'open Qptypes;;', + 'open Core;;', + ''] + + for m in self.l_module_lower: + l_template += ["include Input_{0}".format(m)] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) + + def create_qp_keywords(self): + """ + Generate keywords template + """ + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ["| {0}".format(m.capitalize()) + for m in self.l_module_lower] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) + + def create_qp_keywords_to_string(self): + """ + Generate keywords to string template + """ + + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = ['| {0} -> "{0}"'.format(m.capitalize()) + for m in self.l_module_lower] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) + + def create_qp_section_to_rst(self): + """ + Generate section to rst + """ + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = [] + for m in self.l_module_lower: + m_cap = m.capitalize() + l_template += [" | {0} ->".format(m_cap), + " f {0}.(read, to_rst)".format(m_cap)] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) + + def create_qp_write(self): + """ + Generate write + """ + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + str_ = " | {0} -> write {0}.(of_rst, write) s" + l_template = [str_.format(m.capitalize()) for m in self.l_module_lower] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) + + def create_qp_tasks(self): + """ + Generate taks + """ + # ~#~#~#~#~#~#~#~ # + # C h e c k i n g # + # ~#~#~#~#~#~#~#~ # + + self.check_if_init(["l_module_lower"], + sys._getframe().f_code.co_name) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + # C r e a t e _ t e m pl a t e # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # + + l_template = [" {0} ; ".format(m.capitalize()) + for m in self.l_module_lower] + + # ~#~#~#~#~#~ # + # R e t u r n # + # ~#~#~#~#~#~ # + + return "\n".join(l_template) diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py new file mode 100755 index 00000000..46df7e5e --- /dev/null +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -0,0 +1,173 @@ +#!/usr/bin/env python2 + +__author__ = "Applencourt PEP8" +__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)" + +""" +Creates the provider of a variable that has to be +fetched from the EZFIO file. +""" + +import sys + +def gen_ezfio_provider_disk_access(name_ref, name): + data = """ + BEGIN_PROVIDER [ logical, read_{name} ] + &BEGIN_PROVIDER [ logical, write_{name} ] + + BEGIN_DOC + ! One level of abstraction for {name} + END_DOC + + if ({name_ref}.EQ.'Read') then + read_{name} = .True. + write_{name} = .False. + else if ({name_ref}.EQ.'Write') then + read_{name} = .False. + write_{name} = .True. + else if ({name_ref}.EQ.'None') then + read_{name} = .False. + write_{name} = .False. + else + print *, '{name_ref} has a bad type' + stop 1 + endif + + END_PROVIDER +""" + return data.format(name=name,name_ref=name_ref) + +class EZFIO_Provider(object): + + data = """ +BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ] + implicit none + BEGIN_DOC +! %(doc)s + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + %(test_null_size)s + call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has) + if (has) then + write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..' + call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s) + else + print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file' + stop 1 + endif + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( %(name)s, %(size_mpi)s, %(type_mpi)s, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read %(name)s with MPI' + endif + IRP_ENDIF +%(write)s +END_PROVIDER +""".strip() + + write_correspondance = {"integer": "write_int", + "logical": "write_bool", + "double precision": "write_double"} + + mpi_correspondance = {"integer": "MPI_INTEGER", + "integer*8": "MPI_INTEGER8", + "character*(32)": "MPI_CHARACTER", + "logical": "MPI_LOGICAL", + "double precision": "MPI_DOUBLE_PRECISION"} + + def __init__(self): + self.values = "type doc name ezfio_dir ezfio_name write output".split() + for v in self.values: + exec "self.{0} = None".format(v) + + def __repr__(self): + self.set_write() + self.set_test_null_size() + for v in self.values: + if not v: + msg = "Error : %s is not set in EZFIO.cfg" % (v) + print >>sys.stderr, msg + sys.exit(1) + if "size" not in self.__dict__: + self.__dict__["size"] = "" + + return self.data % self.__dict__ + + def set_test_null_size(self): + if "size" not in self.__dict__: + self.__dict__["size"] = "" + if self.size != "": + self.test_null_size = "if (size(%s) == 0) return\n" % ( self.name ) + else: + self.test_null_size = "" + + def set_write(self): + output = self.output + name = self.name + l_write = ["", + " call write_time(%(output)s)", + ""] + + self.write = "\n".join(l_write) % locals() + self.type_mpi = self.mpi_correspondance[self.type] + if "size" in self.__dict__: + return + else: + if self.type in self.write_correspondance: + write = self.write_correspondance[self.type] + + l_write = ["", + " call write_time(%(output)s)", + " call %(write)s(%(output)s, %(name)s, &", + " '%(name)s')", + ""] + + def set_type(self, t): + self.type = t.lower() + + def set_doc(self, t): + self.doc = t.strip().replace('\n', '\n! ') + + def set_name(self, t): + self.name = t + + def set_ezfio_dir(self, t): + self.ezfio_dir = t.lower() + + def set_ezfio_name(self, t): + self.ezfio_name = t.lower() + + def set_output(self, t): + self.output = t + + def set_size(self, t): + self.size_mpi = t.replace(',',')*(').replace('0:','1+') + if (self.type == "character*(32)"): + self.size_mpi += "*32" + if t != "1": + self.size = ", " + t + else: + self.size = "" + +def test_module(): + T = EZFIO_Provider() + T.set_type("double precision") + T.set_name("thresh_SCF") + T.set_doc("Threshold on the convergence of the Hartree Fock energy") + T.set_ezfio_dir("Hartree_Fock") + T.set_ezfio_name("thresh_SCF") + T.set_output("output_Hartree_Fock") + print T + +if __name__ == '__main__': + test_module() diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template new file mode 100644 index 00000000..51da005b --- /dev/null +++ b/scripts/ezfio_interface/qp_edit_template @@ -0,0 +1,375 @@ +(* + vim::syntax=ocaml + *) + +open Qputils +open Qptypes +open Core + +(** Interactive editing of the input. + +WARNING +This file is automatically generated by +`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py` +*) + + +(** Keywords used to define input sections *) +type keyword = +| Ao_basis +| Determinants_by_hand +| Electrons +| Mo_basis +| Nuclei_by_hand +{keywords} + + + +let keyword_to_string = function +| Ao_basis -> "AO basis" +| Determinants_by_hand -> "Determinants_by_hand" +| Electrons -> "Electrons" +| Mo_basis -> "MO basis" +| Nuclei_by_hand -> "Molecule" +{keywords_to_string} + + + + +(** Create the header of the temporary file *) +let file_header filename = + Printf.sprintf " +================================================================== + Quantum Package +================================================================== + +Editing file `%s` + +" filename + + + +(** Creates the header of a section *) +let make_header kw = + let s = keyword_to_string kw in + let l = String.length s in + "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n" + + + +(** Returns the rst string of section [s] *) +let get s = + let header = (make_header s) in + let f (read,to_rst) = + match read () with + | Some text -> header ^ (Rst_string.to_string (to_rst text)) + | None -> "" + in + let rst = + try + begin + let open Input in + match s with + | Mo_basis -> + f Mo_basis.(read, to_rst) + | Electrons -> + f Electrons.(read, to_rst) + | Nuclei_by_hand -> + f Nuclei_by_hand.(read, to_rst) + | Ao_basis -> + f Ao_basis.(read, to_rst) + | Determinants_by_hand -> + f Determinants_by_hand.(read_maybe, to_rst) +{section_to_rst} + end + with + | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") + in + rst + + + +(** Applies the changes from the string [str] corresponding to section [s] *) +let set str s = + let header = (make_header s) in + match String.substr_index ~pos:0 ~pattern:header str with + | None -> () + | Some idx -> + begin + let index_begin = idx + (String.length header) in + let index_end = + match ( String.substr_index ~pos:(index_begin+(String.length header)+1) + ~pattern:"==" str) with + | Some i -> i + | None -> String.length str + in + let l = index_end - index_begin in + let str = String.sub ~pos:index_begin ~len:l str + |> Rst_string.of_string + in + let write (of_rst,w) s = + try + match of_rst str with + | Some data -> w data + | None -> () + with + | _ -> (Printf.eprintf "Info: Read error in %s\n%!" + (keyword_to_string s); ignore (of_rst str) ) + in + let open Input in + match s with +{write} + | Electrons -> write Electrons.(of_rst, write) s + | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s + | Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s + | Ao_basis -> () (* TODO *) + | Mo_basis -> () (* TODO *) + end + + + +(** Creates the temporary file for interactive editing *) +let create_temp_file ezfio_filename fields = + let temp_filename = Filename.temp_file "qp_edit_" ".rst" in + begin + Out_channel.with_file temp_filename ~f:(fun out_channel -> + (file_header ezfio_filename) :: (List.map ~f:get fields) + |> String.concat ~sep:"\n" + |> Out_channel.output_string out_channel + ); + at_exit (fun () -> Sys.remove temp_filename); + temp_filename + end + + + + + +let run check_only ?ndet ?state ezfio_filename = + + (* Set check_only if the arguments are not empty *) + let check_only = + match ndet, state with + | None, None -> check_only + | _ -> true + in + + (* Open EZFIO *) + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith (ezfio_filename^" does not exists"); + + Ezfio.set_file ezfio_filename; + + (* Clean qp_stop status *) + [ "qpstop" ; "qpkill" ] + |> List.iter ~f:(fun f -> + let stopfile = + Filename.concat (Qpackage.ezfio_work ezfio_filename) f + in + match Sys.file_exists stopfile with + | `Yes -> Sys.remove stopfile + | _ -> () + ); + + (* Reorder basis set *) + begin + let aos = + match Input.Ao_basis.read() with + | Some x -> x + | _ -> assert false + in + let ordering = Input.Ao_basis.ordering aos in + let test = Array.copy ordering in + Array.sort ~compare test ; + if test <> ordering then + begin + Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n"; + let new_aos = Input.Ao_basis.reorder aos in + Input.Ao_basis.write new_aos; + match Input.Mo_basis.read() with + | None -> () + | Some mos -> + let new_mos = Input.Mo_basis.reorder mos ordering in + Input.Mo_basis.write new_mos + end + end; + + begin + match ndet with + | None -> () + | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n) + end; + + begin + match state with + | None -> () + | Some range -> + begin + Input.Determinants_by_hand.extract_states range + end + end; + + + (* + let output = (file_header ezfio_filename) :: ( + List.map ~f:get [ + Ao_basis ; + Mo_basis ; + ]) + in + String.concat output + |> print_string + *) + + let tasks = [ + Nuclei_by_hand ; + Ao_basis; + Electrons ; +{tasks} + Mo_basis; + Determinants_by_hand ; + ] + in + + (* Create the temp file *) + let temp_filename = + create_temp_file ezfio_filename tasks + in + + (* Open the temp file with external editor *) + let editor = + match Sys.getenv "EDITOR" with + | Some editor -> editor + | None -> "vi" + in + + match check_only with + | true -> () + | false -> + Printf.sprintf "%s %s" editor temp_filename + |> Sys.command_exn + ; + + (* Re-read the temp file *) + let temp_string = + In_channel.with_file temp_filename ~f:(fun in_channel -> + In_channel.input_all in_channel) + in + List.iter ~f:(fun x -> set temp_string x) tasks + + + + + +(** Remove the backup file *) +let remove_backup ezfio_filename = + let backup_filename = + Printf.sprintf "%s/work/backup.tar" ezfio_filename + in + try Sys.remove backup_filename + with _ -> () + +(** Create a backup file in case of an exception *) +let create_backup ezfio_filename = + remove_backup ezfio_filename; + let backup_filename = + Printf.sprintf "%s/work/backup.tar" ezfio_filename + in + try + Printf.sprintf " + mkdir -p %s/work ; + tar -cf .backup.tar --exclude=\"work/*\" %s && (mv .backup.tar %s || rm .backup.tar) + " + ezfio_filename ezfio_filename backup_filename + |> Sys.command_exn + with _ -> () + + +(** Restore the backup file when an exception occuprs *) +let restore_backup ezfio_filename = + let filename = + Printf.sprintf "%s/work/backup.tar" ezfio_filename + in + if Sys.file_exists_exn filename then + begin + Printf.sprintf "tar -xf %s" filename + |> Sys.command_exn; + remove_backup ezfio_filename + end + + + +let () = + let open Command_line in + begin + set_header_doc (Sys.argv.(0) ^ " - quantum_package command"); + set_description_doc + "Opens a text editor to edit the parameters of an EZFIO directory."; + + [ {{ short='c'; long="check"; opt=Optional; + doc="Checks the input data"; + arg=Without_arg; }}; + + {{ short='n'; long="ndet"; opt=Optional; + doc="Truncates the wavefunction to the target number of determinants"; + arg=With_arg ""; }}; + + {{ + short='s'; long="state"; opt=Optional; + doc="Extracts selected states, for example \"[1,3-5]\""; + arg=With_arg ""; }}; + + anonymous "EZFIO_DIR" Mandatory "EZFIO directory"; + ] + |> set_specs ; + + end; + + (* Handle options *) + let ndet = + match Command_line.get "ndet" with + | None -> None + | Some s -> (try Some (int_of_string s) + with _ -> failwith "[-n|--ndet] expects an integer") + in + let state = + match Command_line.get "state" with + | None -> None + | Some s -> (try Some (Range.of_string s) + with _ -> failwith "[-s|--state] expects a range") + in + + let c = Command_line.get_bool "check" in + + let ezfio_filename = + match Command_line.anon_args () with + | [x] -> x + | _ -> (Command_line.help () ; failwith "EZFIO_DIR is missing") + in + + at_exit (fun () -> remove_backup ezfio_filename); + (* Run the program *) + try + if (not c) then create_backup ezfio_filename; + run c ?ndet ?state ezfio_filename + with + | Failure exc + | Invalid_argument exc -> + begin + Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; + Printf.eprintf "%s\n\n" exc; + Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; + restore_backup ezfio_filename; + ignore @@ exit 1 + end + | Assert_failure (file, line, ch) -> + begin + Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; + Printf.eprintf "Assert error in file $QP_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch; + Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; + restore_backup ezfio_filename; + ignore @@ exit 2 + end; + + exit 0 + diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py new file mode 100644 index 00000000..b3e88fdb --- /dev/null +++ b/scripts/generate_h_apply.py @@ -0,0 +1,479 @@ +#!/usr/bin/env python2 + +import os + +keywords = """ +check_double_excitation +copy_buffer +declarations +decls_main +deinit_thread +init_main +filter_integrals +filter2p +filter2h2p_double +filter2h2p_single +filter1h +filter1p +only_2p_single +only_2p_double +only_2h_single +only_2h_double +only_1h_single +only_1h_double +only_1p_single +only_1p_double +only_2h1p_single +only_2h1p_double +filter_only_1h1p_single +filter_only_1h1p_double +filter_only_1h2p_single +filter_only_1h2p_double +filter_only_2h2p_single +filter_only_2h2p_double +filterhole +filter_only_1h1p_double +filter_only_1h1p_single +filterparticle +filter_vvvv_excitation +finalization +generate_psi_guess +initialization +init_main +init_thread +keys_work +omp_barrier +omp_do +omp_enddo +omp_end_master +omp_end_parallel +omp_master +omp_parallel +only_2p_double +only_2p_single +parameters +params_main +printout_always +printout_now +subroutine +""".split() + +class H_apply(object): + + def read_template(self): + file = open(os.environ["QP_ROOT"]+'/src/determinants/h_apply.template.f','r') + self.template = file.read() + file.close() + file = open(os.environ["QP_ROOT"]+'/src/determinants/h_apply_nozmq.template.f','r') + self.template += file.read() + file.close() + + def __init__(self,sub,SingleRef=False,do_mono_exc=True, do_double_exc=True): + self.read_template() + s = {} + for k in keywords: + s[k] = "" + s["subroutine"] = "H_apply_%s"%(sub) + s["params_post"] = "" + + self.selection_pt2 = None + self.energy = "CI_electronic_energy" + self.perturbation = None + self.do_double_exc = do_double_exc +# s["omp_parallel"] = """ PROVIDE elec_num_tab +# !$OMP PARALLEL DEFAULT(SHARED) & +# !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & +# !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & +# !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & +# !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, & +# !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,& +# !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, & +# !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) & +# !$OMP SHARED(key_in,N_int,elec_num_tab,mo_num, & +# !$OMP hole_1, particl_1, hole_2, particl_2, & +# !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)""" +# s["omp_end_parallel"] = "!$OMP END PARALLEL" +# s["omp_master"] = "!$OMP MASTER" +# s["omp_end_master"] = "!$OMP END MASTER" +# s["omp_barrier"] = "!$OMP BARRIER" +# s["omp_do"] = "!$OMP DO SCHEDULE (static,1)" +# s["omp_enddo"] = "!$OMP ENDDO" + + d = { True : '.True.', False : '.False.'} + s["do_mono_excitations"] = d[do_mono_exc] + s["do_double_excitations"] = d[do_double_exc] + s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)" + + s["filter_integrals"] = "array_pairs = .True." + if SingleRef: + s["filter_integrals"] = """ + call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map) + """ + + s["generate_psi_guess"] = """ + ! Sort H_jj to find the N_states lowest states + integer :: i + integer, allocatable :: iorder(:) + double precision, allocatable :: H_jj(:) + double precision, external :: diag_h_mat_elem + allocate(H_jj(N_det),iorder(N_det)) + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) & + !$OMP PRIVATE(i) + !$OMP DO + do i = 1, N_det + H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) + iorder(i) = i + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dsort(H_jj,iorder,N_det) + do k=1,N_states + psi_coef(iorder(k),k) = 1.d0 + enddo + deallocate(H_jj,iorder) + """ + + s["size_max"] = "8192" + s["copy_buffer"] = """call copy_H_apply_buffer_to_wf + if (s2_eig) then + call make_s2_eigenfunction + endif + SOFT_TOUCH psi_det psi_coef N_det +""" + s["printout_now"] = """write(6,*) & + 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'""" + self.data = s + + def __setitem__(self,key,value): + self.data[key] = value + + def __getitem__(self,key): + return self.data[key] + + def __repr__(self): + buffer = self.template + for key,value in self.data.items(): + buffer = buffer.replace('$'+key, value) + return buffer + + def unset_double_excitations(self): + self["do_double_excitations"] = ".False." + self["check_double_excitation"] = """ + check_double_excitation = .False. + """ + + def filter_vvvv_excitation(self): + self["filter_vvvv_excitation"] = """ + key_union_hole_part = 0_bit_kind + call set_bit_to_integer(i_a,key_union_hole_part,N_int) + call set_bit_to_integer(j_a,key_union_hole_part,N_int) + call set_bit_to_integer(i_b,key_union_hole_part,N_int) + call set_bit_to_integer(j_b,key_union_hole_part,N_int) + do jtest_vvvv = 1, N_int + if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then + b_cycle = .False. + endif + enddo + if(b_cycle) cycle + """ + def set_filter_holes(self): + self["filterhole"] = """ + if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle + """ + def set_filter_particl(self): + self["filterparticle"] = """ + if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle + """ + def filter_1h(self): + self["filter1h"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h(hole)) cycle + """ + def filter_2p(self): + self["filter2p"] = """ +! ! DIR$ FORCEINLINE + if (is_a_2p(hole)) cycle + """ + def filter_1p(self): + self["filter1p"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1p(hole)) cycle + """ + + def filter_only_2h(self): + self["only_2h_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_2h(hole).eqv. .False.) cycle + """ + self["only_2h_double"] = """ +! ! DIR$ FORCEINLINE + if ( is_a_2h(key).eqv. .False. )cycle + """ + + def filter_only_1h(self): + self["only_1h_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h(hole) .eqv. .False.) cycle + """ + self["only_1h_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h(key) .eqv. .False.) cycle + """ + + def filter_only_1p(self): + self["only_1p_single"] = """ +! ! DIR$ FORCEINLINE + if ( is_a_1p(hole) .eqv. .False.) cycle + """ + self["only_1p_double"] = """ +! ! DIR$ FORCEINLINE + if ( is_a_1p(key) .eqv. .False.) cycle + """ + + def filter_only_2h1p(self): + self["only_2h1p_single"] = """ +! ! DIR$ FORCEINLINE + if ( is_a_2h1p(hole) .eqv. .False.) cycle + """ + self["only_2h1p_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_2h1p(key) .eqv. .False.) cycle + """ + + + def filter_only_2p(self): + self["only_2p_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_2p(hole).eqv. .False.) cycle + """ + self["only_2p_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_2p(key).eqv. .False.) cycle + """ + + + def filter_only_1h1p(self): + self["filter_only_1h1p_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h1p(hole).eqv..False.) cycle + """ + self["filter_only_1h1p_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h1p(key).eqv..False.) cycle + """ + + def filter_only_2h2p(self): + self["filter_only_2h2p_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_two_holes_two_particles(hole).eqv..False.) cycle + """ + self["filter_only_2h2p_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_two_holes_two_particles(key).eqv..False.) cycle + """ + + + def filter_only_1h2p(self): + self["filter_only_1h2p_single"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h2p(hole).eqv..False.) cycle + """ + self["filter_only_1h2p_double"] = """ +! ! DIR$ FORCEINLINE + if (is_a_1h2p(key).eqv..False.) cycle + """ + + + def set_filter_2h_2p(self): + self["filter2h2p_double"] = """ + if (is_a_two_holes_two_particles(key)) cycle + """ + self["filter2h2p_single"] = """ + if (is_a_two_holes_two_particles(hole)) cycle + """ + + + def set_perturbation(self,pert): + if self.perturbation is not None: + raise + self.perturbation = pert + if pert is not None: + self.data["parameters"] = ",sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint" + self.data["declarations"] = """ + integer, intent(in) :: N_st,Nint + double precision, intent(inout) :: sum_e_2_pert_in(N_st) + double precision, intent(inout) :: sum_norm_pert_in(N_st) + double precision, intent(inout) :: sum_H_pert_diag_in(N_st) + double precision :: sum_e_2_pert(N_st) + double precision :: sum_norm_pert(N_st) + double precision :: sum_H_pert_diag(N_st) + double precision, allocatable :: e_2_pert_buffer(:,:) + double precision, allocatable :: coef_pert_buffer(:,:) + ASSERT (Nint == N_int) + """ + self.data["init_thread"] = """ + allocate (e_2_pert_buffer(N_st,size_max), coef_pert_buffer(N_st,size_max)) + do k=1,N_st + sum_e_2_pert(k) = 0.d0 + sum_norm_pert(k) = 0.d0 + sum_H_pert_diag(k) = 0.d0 + enddo + """ + + self.data["deinit_thread"] = """ + ! OMP CRITICAL + do k=1,N_st + sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k) + sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k) + sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k) + enddo + ! OMP END CRITICAL + deallocate (e_2_pert_buffer, coef_pert_buffer) + """ + self.data["size_max"] = "8192" + self.data["initialization"] = """ + PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit + """ + if self.do_double_exc == True: + self.data["keys_work"] = """ +! if(check_double_excitation)then + call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, & + sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s) + """%(pert,self.energy) + else: + self.data["keys_work"] = """ + call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, & + sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s) + """%(pert,self.energy) + + + self.data["finalization"] = """ + """ + self.data["copy_buffer"] = "" + self.data["generate_psi_guess"] = "" + + self.data["params_main"] = "pt2, norm_pert, H_pert_diag, N_st" + self.data["params_post"] = ","+self.data["params_main"] +", N_int" + self.data["decls_main"] = """ integer, intent(in) :: N_st + double precision, intent(inout):: pt2(N_st) + double precision, intent(inout):: norm_pert(N_st) + double precision, intent(inout):: H_pert_diag(N_st) + double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) + PROVIDE N_det_generators + do k=1,N_st + pt2(k) = 0.d0 + norm_pert(k) = 0.d0 + H_pert_diag(k) = 0.d0 + norm_psi(k) = 0.d0 + delta_pt2(k) = 0.d0 + pt2_old(k) = 0.d0 + enddo + write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & + 'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs' + write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & + '============', '========', '=========', '=========', '=========', & + '=========' + """ + + self.data["printout_always"] = """ + do k=1,N_st + norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k) + delta_pt2(k) = pt2(k) - pt2_old(k) + enddo + """ + self.data["printout_now"] = """ + do k=1,N_st + write(6,'(I10, 4(2X, F9.6), 2X, F8.1)') & + i_generator, norm_psi(k), delta_pt2(k), pt2(k), & + pt2(k)/(norm_psi(k)*norm_psi(k)), & + wall_1-wall_0 + pt2_old(k) = pt2(k) + enddo + """ +# self.data["omp_parallel"] += """& +# !$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) & +# !$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)""" + + def set_selection_pt2(self,pert): + if self.selection_pt2 is not None: + raise + self.set_perturbation(pert) + self.selection_pt2 = pert + if pert is not None: + self.data["parameters"] += ",select_max_out" + self.data["declarations"] += """ + double precision, intent(inout) :: select_max_out""" + + self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))" + self.data["size_max"] = "8192" + self.data["copy_buffer"] = """ + call copy_H_apply_buffer_to_wf + if (s2_eig) then + call make_s2_eigenfunction + endif + SOFT_TOUCH psi_det psi_coef N_det + selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0 + selection_criterion = selection_criterion_min + call write_double(6,selection_criterion,'Selection criterion') + """ + self.data["keys_work"] = """ + e_2_pert_buffer = 0.d0 + coef_pert_buffer = 0.d0 + """ + self.data["keys_work"] + self.data["keys_work"] += """ + call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, & + coef_pert_buffer,N_st,N_int,iproc,select_max_out) + """ +# self.data["omp_parallel"] += """& +# !$OMP REDUCTION (max:select_max_out)""" + + + def unset_openmp(self): + for k in keywords: + if k.startswith("omp_"): + self[k] = "" + + +class H_apply_zmq(H_apply): + + def read_template(self): + file = open(os.environ["QP_ROOT"]+'/src/determinants/h_apply.template.f','r') + self.template = file.read() + file.close() + file = open(os.environ["QP_ROOT"]+'/src/determinants/h_apply_zmq.template.f','r') + self.template += file.read() + file.close() + + def set_perturbation(self,pert): + H_apply.set_perturbation(self,pert) + self.data["printout_now"] = "" + self.data["printout_always"] = "" + self.data["decls_main"] = """ integer, intent(in) :: N_st + double precision, intent(inout):: pt2(N_st) + double precision, intent(inout):: norm_pert(N_st) + double precision, intent(inout):: H_pert_diag(N_st) + double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) + PROVIDE N_det_generators + do k=1,N_st + pt2(k) = 0.d0 + norm_pert(k) = 0.d0 + H_pert_diag(k) = 0.d0 + norm_psi(k) = 0.d0 + energy(k) = %s(k) + enddo + """ % (self.energy) + self.data["copy_buffer"] = """ + do i=1,N_det_generators + do k=1,N_st + pt2(k) = pt2(k) + pt2_generators(k,i) + norm_pert(k) = norm_pert(k) + norm_pert_generators(k,i) + H_pert_diag(k) = H_pert_diag(k) + H_pert_diag_generators(k,i) + enddo + enddo + """ + + def set_selection_pt2(self,pert): + H_apply.set_selection_pt2(self,pert) + diff --git a/scripts/hello.py b/scripts/hello.py new file mode 100644 index 00000000..c533a0f4 --- /dev/null +++ b/scripts/hello.py @@ -0,0 +1,142 @@ +#!/usr/bin/env python2 + +import random + +def main(): + hello = [ """ + ) + ( ( /( + ( )\ ` ) ( )\()) + )(( ) /(/( )\ ((_)\\ +((_)_)((_)_\ ((_)| |(_) +/ _` || '_ \)(_-<| ' \\ +\__, || .__/ /__/|_||_| + |_||_| +""", """ + .x+=:. + z` ^% .uef^" + .d`` . + 88E 888 ^ `Y" 888 + 98> *8E J88" + '8 '8> @% + ` " +""", """ + + @@@@@@ @@@@@@@ @@@@@@ @@@ @@@ +@@@@@@@@ @@@@@@@@ @@@@@@@ @@@ @@@ +@@! @@@ @@! @@@ !@@ @@! @@@ +!@! @!@ !@! @!@ !@! !@! @!@ +@!@ !@! @!@@!@! !!@@!! @!@!@!@! +!@! !!! !!@!!! !!@!!! !!!@!!!! +!!:!!:!: !!: !:! !!: !!! +:!: :!: :!: !:! :!: !:! +::::: :! :: :::: :: :: ::: + : : ::: : :: : : : : : + +""", """ + + ,-----. .-------. .-'''-. .---. .---. + .' .-, '. \ _(`)_ \ / _ \| | |_ _| + / ,-.| \ _ \ | (_ o._)| (`' )/`--'| | ( ' ) +; \ '_ / | : | (_,_) /(_ o _). | '-(_{;}_) +| _`,/ \ _/ | | '-.-' (_,_). '. | (_,_) +: ( '\_/ \ ; | | .---. \ :| _ _--. | + \ `"/ \ ) \ | | \ `-' ||( ' ) | | + '. \_/``"/) )/ ) \ / (_{;}_)| | + '-----' `-' `---' `-...-' '(_,_) '---' + +""", r""" + ___ ___ ___ + ___ / /\ / /\ /__/\ + / /\ / /::\ / /:/_ \ \:\ + / /::\ / /:/\:\ / /:/ /\ \__\:\ + / /:/\:\ / /:/~/:// /:/ /::\ ___ / /::\ + / /:/~/::\ /__/:/ /://__/:/ /:/\:\/__/\ /:/\:\ + /__/:/ /:/\:\\ \:\/:/ \ \:\/:/~/:/\ \:\/:/__\/ + \ \:\/:/__\/ \ \::/ \ \::/ /:/ \ \::/ + \ \::/ \ \:\ \__\/ /:/ \ \:\ + \__\/ \ \:\ /__/:/ \ \:\ + \__\/ \__\/ \__\/ + +""", r""" + + ______ _____ ______ ____ ____ + ___|\ \ ___|\ \ ___|\ \ | | | | + / /\ \ | |\ \ | |\ \| | | | + / / | || | | | | |/____/|| |_| | +| | | || |/____/| ___| \| | || .-. | +|\ \ |__ || || ||| \ \___|/ | | | | +| \ \\` \ /|| ||____|/| |\ \ | | | | + \ \ ___\\ \ ||____| |\ ___\|_____| |____| |____| + \ | ||___|/| | | | | | | | | | + \|____|| | |____| \|____|_____| |____| |____| + \( |___| \( \( )/ \( )/ + ' )/ ' ' ' ' ' + ' +""", r""" + +______________________________________________/\\\_________ + _____________________________________________\/\\\_________ + ___/\\\\\\\\______/\\\\\\\\\_________________\/\\\_________ + __/\\\////\\\____/\\\/////\\\___/\\\\\\\\\\__\/\\\_________ + _\//\\\\\\\\\___\/\\\\\\\\\\___\/\\\//////___\/\\\\\\\\\\__ + __\///////\\\___\/\\\//////____\/\\\\\\\\\\__\/\\\/////\\\_ + ________\/\\\___\/\\\__________\////////\\\__\/\\\___\/\\\_ + ________\/\\\\__\/\\\___________/\\\\\\\\\\__\/\\\___\/\\\_ + ________\////___\///___________\//////////___\///____\///__ + +""".replace(r"\\","\033[0;34m\\\\\033[m"), """ + _ _ _ _ _ _ _ _ + (c).-.(c) (c).-.(c) (c).-.(c) (c).-.(c) + / ._. \ / ._. \ / ._. \ / ._. \\ + __\( Y )/__ __\( Y )/__ __\( Y )/__ __\( Y )/__ +(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._) + || \033[0;32mQ\033[m || || \033[0;32mP\033[m || || \033[0;32mS\033[m || || \033[0;32mH\033[m || + _.' `-' '._ _.' `-' '._ _.' `-' '._ _.' `-' '._ +(.-./`-'\.-.)(.-./`-'\.-.)(.-./`-`\.-.)(.-./`-'\.-.) + `-' `-' `-' `-' `-' `-' `-' `-' + +""".replace("Y","\033[0;31mY\033[m"), r""" + + _ _ _ _ + __/\\___ _/\\___ /\\__ _/\\___ +(_ __)) (_ _ _)) / \\(_ __ __)) + / _ \\ / |))\\ _\ \_// / |_| \\ +/:.(_)) \\_ /:. ___//// \:.\ /:. _ \\ +\ _______//\_ \\ \\__ / \___| | // + \// \// \\/ \// + +""", """ + _ _ _ _ + _( )__ _( )__ _( )__ _( )__ + _| _|_| _|_| _|_| _| +(_ Q _ (_(_ P _ (_(_ S _ (_(_ H _ (_ + |_( )__| |_( )__| |_( )__| |_( )__| + +""", r""" + ______ +______ _________ ___________ /_ +_ __ `/___ __ \__ ___/__ __ \ +/ /_/ / __ /_/ /_(__ ) _ / / / +\__, / _ .___/ /____/ /_/ /_/ + /_/ /_/ + +""" ] + + print random.choice(hello) + print "\n -- Quantum Package Shell --\n" + + + +if __name__ == "__main__": + main() + + diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh new file mode 100755 index 00000000..8299a505 --- /dev/null +++ b/scripts/module/create_executables_list.sh @@ -0,0 +1,19 @@ +#!/bin/bash +# +# Thu Mar 26 01:27:14 CET 2015 + +if [[ -z ${QP_ROOT} ]] +then + print "The QP_ROOT environment variable is not set." + print "Please reload the quantum_package.rc file." + exit -1 +fi + +cd ${QP_ROOT}/data +rm -f executables +EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) + +for EXE in $EXES +do + printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables +done diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py new file mode 100755 index 00000000..119736e3 --- /dev/null +++ b/scripts/module/module_handler.py @@ -0,0 +1,272 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- +""" +Module utilitary + +Usage: + module_handler.py print_descendant [...] + module_handler.py clean [ --all | ...] + module_handler.py create_git_ignore [...] + +Options: + print_descendant Print the genealogy of the needed modules + NEED The path of NEED file. + by default try to open the file in the current path +""" +import os +import sys +import os.path +from collections import namedtuple +import shutil + + + +try: + from docopt import docopt + from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO +except ImportError: + print "source .quantum_package.rc" + raise + + +def is_module(path_module_rel): + return os.path.isfile(os.path.join(QP_SRC, path_module_rel, "NEED")) + + +def is_plugin(path_module_rel): + return os.path.isfile(os.path.join(QP_PLUGINS, path_module_rel, "NEED")) + + +def get_binaries(path_module): + """ + Return the list of binaries + """ + import subprocess + + try: + cmd = 'grep -l -i --regexp="^\\s*program\\s" {0}/*.irp.f'.format(path_module) + process = subprocess.Popen([cmd], + shell=True, + stdout=subprocess.PIPE, + stderr=subprocess.PIPE) + stdout, stderr = process.communicate() + except OSError: + return [] + else: + if not stdout: + return [] + elif "No such file or directory" not in stdout: + l_bin = [i.replace(".irp.f", "", 1) for i in stdout.split()] + return [os.path.realpath(bin_) for bin_ in l_bin] + else: + return [] + + + +def get_dict_child(l_root_abs=None): + """Loop over MODULE in QP_ROOT/src, open all the NEED + and create a dict[MODULE] = [sub module needed, ...] + """ + d_ref = dict() + + if not l_root_abs: + l_root_abs = [QP_SRC] + + for root_abs in l_root_abs: + for module_rel in os.listdir(root_abs): + + module_abs = os.path.join(root_abs, module_rel) + try: + path_file = os.path.join(module_abs, "NEED") + + with open(path_file, "r") as f: + l_children = f.read().split() + except IOError: + pass + else: + if module_rel not in d_ref: + d_ref[module_rel] = l_children + #else: + # print "Module {0} alredy defined" + # print "Abort" + # sys.exit(1) + + return d_ref + + +def get_l_module_descendant(d_child, l_module): + """ + From a list of module return the module and descendant + """ + + l = [] + for module in l_module: + if module not in l: + l.append(module) + try: + l.extend(get_l_module_descendant(d_child, d_child[module])) + except KeyError: + print >> sys.stderr, "Error: " + print >> sys.stderr, "`{0}` is not a submodule".format(module) + print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) " + sys.exit(1) + + return list(set(l)) + + +class ModuleHandler(): + def __init__(self, l_root_abs=None): + self.dict_child = get_dict_child(l_root_abs) + + @property + def l_module(self): + return self.dict_child.keys() + + @property + def dict_parent(self): + """ + Get a dic of the first parent + """ + d_child = self.dict_child + + d = {} + + for module_name in d_child: + d[module_name] = [i for i in d_child.keys() + if module_name in d_child[i]] + + return d + + @property + def dict_descendant(self): + """ + Get a dic of all the genealogy desc (children and all_children) + """ + d = {} + + d_child = self.dict_child + + for module_name in d_child: + try: + d[module_name] = get_l_module_descendant(d_child, + d_child[module_name]) + except KeyError: + print "Check NEED for {0}".format( + module_name) + sys.exit(1) + + return d + + @property + def dict_root(self): + """ + Return a dict(module_name) = module_boss + The top node in a tree. + """ + d_asc = self.dict_parent + d_desc = self.dict_descendant + + l_all_module = self.l_module + + dict_root = {} + + for module in l_all_module: + dict_root[module] = [p for p in l_all_module + if module in [p] + d_desc[p] and not d_asc[p] + ][0] + + return dict_root + + def l_descendant_unique(self, l_module): + d_desc = self.dict_descendant + + d = {} + for module in l_module: + for e in d_desc[module]: + d[e] = 1 + + return d.keys() + + def l_reduce_tree(self, l_module): + """For a list of module in input return only the root""" + l_d_u = self.l_descendant_unique(l_module) + l_module_reduce = [] + for module in l_module: + if module not in l_d_u: + l_module_reduce.append(module) + + return l_module_reduce + + +if __name__ == '__main__': + + arguments = docopt(__doc__) + + if arguments['--all']: + l_module = [f for f in os.listdir(QP_SRC) + if os.path.isdir(os.path.join(QP_SRC, f))] + # Remove all produced ezfio_config files + for filename in os.listdir( os.path.join(QP_EZFIO, "config") ): + os.remove( os.path.join(QP_EZFIO, "config", filename) ) + + + elif not arguments['']: + dir_ = os.getcwd() + l_module = [os.path.basename(dir_)] + else: + l_module = arguments[''] + + for module in l_module: + if not is_module(module): + print "{0} is not a valid module. Abort".format(module) + print "No NEED in it" + sys.exit(1) + + m = ModuleHandler() + + if arguments['print_descendant']: + + for module in l_module: + print " ".join(sorted(m.l_descendant_unique([module]))) + + if arguments["clean"]: + + l_dir = ['IRPF90_temp', 'IRPF90_man'] + l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile", + "Makefile.depend", ".ninja_log", ".ninja_deps", "build.ninja", + "ezfio_interface.irp.f"] + + for module in l_module: + module_abs = os.path.realpath(os.path.join(QP_SRC, module)) + l_symlink = m.l_descendant_unique([module]) + l_exe = get_binaries(module_abs) + + if arguments["clean"]: + for f in l_dir: + try: + shutil.rmtree(os.path.join(module_abs, f)) + except: + pass + + for symlink in l_symlink: + try: + os.unlink(os.path.join(module_abs, symlink)) + except: + pass + + for f in l_file: + try: + os.remove(os.path.join(module_abs, f)) + except: + pass + + for f in l_exe: + + try: + os.remove(os.path.join(module_abs, f)) + except: + pass + + if arguments["create_git_ignore"]: + pass + diff --git a/scripts/perturbation.py b/scripts/perturbation.py new file mode 100644 index 00000000..225fcc1d --- /dev/null +++ b/scripts/perturbation.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python2 + +import os + +Pert_dir = os.environ["QP_ROOT"]+"/src/perturbation/" + +perturbations = [] + +for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)): + + filename = Pert_dir+filename + file = open(filename,'r') + lines = file.readlines() + file.close() + for line in lines: + buffer = line.lower().lstrip().split() + if len(buffer) > 1: + if buffer[0] == "subroutine" and buffer[1].startswith("pt2_"): + p = (buffer[1].split('(')[0])[4:] + perturbations.append( p ) + + +if __name__ == '__main__': + print 'Perturbations:' + for k in perturbations: + print '* ', k diff --git a/scripts/remove_trailing_spaces b/scripts/remove_trailing_spaces new file mode 100755 index 00000000..c808c70b --- /dev/null +++ b/scripts/remove_trailing_spaces @@ -0,0 +1,16 @@ +#!/bin/bash +# +# Removes white spaces at the end of lines. +# +# Usage: +# +# remove_trailing_spaces FILE +# + +if [[ -n $1 ]] ; then + exec sed --in-place 's| *$||' $1 +else + >&2 echo "Usage: $0 FILE" + exit 1 +fi + diff --git a/scripts/save_current_mos.sh b/scripts/save_current_mos.sh new file mode 100755 index 00000000..cf4c5471 --- /dev/null +++ b/scripts/save_current_mos.sh @@ -0,0 +1,45 @@ +#!/bin/bash +# This script is used by the MOs module, and should not be used by users. +# It copies the EZFIO/mo_basis directory in the save/EZFIO/mo_basis/xxx +# directory, where xxx is the corresponding mo_label. +# Wed Apr 2 14:35:15 CEST 2014 + + +if [[ -z ${QP_ROOT} ]] ; then + print "The QP_ROOT environment variable is not set." + print "Please reload the quantum_package.rc file." + exit -1 +fi + +EZFIO="$1" + +if [[ -z "${EZFIO}" ]] ; then + echo "Error in $0" + exit 1 +fi + +if [[ ! -f "${EZFIO}/mo_basis/mo_label" ]] ; then + LABEL='no_label' +else + LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label" | xargs) #xargs trims the result +fi + +DESTINATION="save/mo_basis/${LABEL}" + +cd "${EZFIO}" + +if [[ ! -d save/mo_basis ]] ; then + mkdir -p save/mo_basis +fi + +BACKUP="${DESTINATION}.old" +if [[ -d "${BACKUP}" ]] ; then + rm -rf "${BACKUP}" +fi + +if [[ -d "${DESTINATION}" ]] ; then + mv "${DESTINATION}" "${BACKUP}" +fi + +cp -r mo_basis "${DESTINATION}" + diff --git a/scripts/utility/get_groups b/scripts/utility/get_groups new file mode 100755 index 00000000..0d79cae2 --- /dev/null +++ b/scripts/utility/get_groups @@ -0,0 +1,72 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +import urllib +import sys +from bs4 import BeautifulSoup + +address="http://gernot-katzers-spice-pages.com/character_tables/%s.html?fmt=simple" + +def clean_up(text): + soup = BeautifulSoup(text, "lxml") + pre = soup.pre + group = pre.b.get_text() + sop = {} + irred = {} + irred_count = 0 + sop_count = 0 + for span in pre.find_all('span'): + cls = span.get('class') + if cls == ['sop']: + a = span.decode_contents() + if a not in sop: + sop[a] = sop_count + sop_count += 1 + elif cls == ['irred']: + a = span.decode_contents() + if a not in irred: + irred[a] = irred_count + irred_count += 1 + table = [ [] for j in sop ] + data = pre.get_text().splitlines() + def f(x): + y = x.split() + if len(y) == 0: + return False + else: + return y[0] in irred + data = filter(f,data)[:len(irred)] + for line in data: + s = line.replace('*','').split() + l = irred[s[0]] + data[l] = map(float,s[1:len(irred)+1]) + + d = {} + e = {} + for k in irred: + d[irred[k]] = k + for k in sop: + e[sop[k]] = k + n = len(irred) + print "Group\t", group, "\nn\t", n + print "\n \tIrred \tOperation" + for i in range(n): + print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)) + + print "\nTable\n ", + for j in range(n): + print "%8s "%(str(j+1).center(8)), + for i in range(n): + print "\n%4d "%(i+1), + for j in range(n): + print "%8.5f "%(data[i][j]), + print "\n" + +def main(): + for group in sys.argv[1:]: + f = urllib.urlopen(address%(group)) + html = f.read().split('\n',1)[1] + text = clean_up(html) + +if __name__ == "__main__": + main() diff --git a/scripts/utility/qp_bitmasks.py b/scripts/utility/qp_bitmasks.py new file mode 100644 index 00000000..5107576b --- /dev/null +++ b/scripts/utility/qp_bitmasks.py @@ -0,0 +1,132 @@ +#!/usr/bin/env python2 + +BIT_KIND_SIZE=64 + + +def int_to_string(s): + """Transforms any integer to a string representation + >>> print int_to_string(10) + 1010 + >>> print int_to_string(1024) + 10000000000 + >>> print int_to_string(123456789) + 111010110111100110100010101 + >>> print int_to_string(12345678912345678910) + 1010101101010100101010011000111110000001011001010010010000111110 + >>> print int_to_string(0) + 0 + >>> print int_to_string(-128) + Traceback (most recent call last): + File "", line 1, in + File "qp_bitmasks.py", line 23, in int_to_string + assert s>=0 + AssertionError + """ + assert type(s) in (int, long) + assert s>=0 + return '{s:0b}'.format(s=s) + + +def string_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE): + """Transforms a string into an bitmask + >>> print string_to_bitmask(10) + Traceback (most recent call last): + File "", line 1, in + File "qp_bitmasks.py", line 30, in string_to_bitmask + assert type(s) == str + AssertionError + >>> print string_to_bitmask('10') + ['0000000000000000000000000000000000000000000000000000000000000010'] + >>> print string_to_bitmask('1010'*64) + ['1010101010101010101010101010101010101010101010101010101010101010', '1010101010101010101010101010101010101010101010101010101010101010', '1010101010101010101010101010101010101010101010101010101010101010', '1010101010101010101010101010101010101010101010101010101010101010'] + >>> print string_to_bitmask('1010'*64,4) + ['1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010', '1010'] + """ + assert type(s) == str + assert bit_kind_size > 0 + + while len(s) % bit_kind_size != 0: + s = '0'+s + return [ s[i:i+bit_kind_size] for i in range(0,len(s),bit_kind_size) ] + + +def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE): + """Transforms a string into an bitmask + >>> int_to_bitmask(1) + ['0000000000000000000000000000000000000000000000000000000000000001'] + >>> int_to_bitmask(-1) + ['1111111111111111111111111111111111111111111111111111111111111111'] + >>> int_to_bitmask(10) + ['0000000000000000000000000000000000000000000000000000000000001010'] + >>> int_to_bitmask(-10) + ['1111111111111111111111111111111111111111111111111111111111110110'] + >>> + """ + assert type(s) in (int, long) + if s < 0: + s = s + (1 << bit_kind_size) + return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)] + + +class BitMask(object): + + """ + >>> A = BitMask( [ -127,47 ], bit_kind_size=8) + >>> print A + ['10000001', '00101111'] + >>> print A[0] + -127 + >>> print A[1] + 47 + >>> A[0] = 127 + >>> print A + ['01111111', '00101111'] + >>> A[1] = '100' + >>> print A + ['01111111', '00000100'] + >>> A[1] = '10000001' + >>> print A + ['01111111', '10000001'] + >>> print A[1] + -127 + """ + + + def __init__(self,l=[],bit_kind_size=BIT_KIND_SIZE): + self.bit_kind_size = bit_kind_size + self._data_int = l + + @property + def N_int(self): + return len(self._data_int) + + def __getitem__(self,i): + return self._data_int[i] + + def __setitem__(self,i,value): + if type(value) in (int,long): + self._data_int[i] = value + elif type(value) == str: + s = string_to_bitmask(value,bit_kind_size=self.bit_kind_size)[0] + if s[0] == '0': + self._data_int[i] = int(s,2) + else: + s = s.replace('0','.').replace('1','0').replace('.','1') + self._data_int[i] = -int(s,2)-1 + + def __repr__(self): + result = [] + for i in self._data_int: + result += int_to_bitmask(i,bit_kind_size=self.bit_kind_size) + return str(result) + +def excitation_degree(l_a,l_b): + ''' + excitation_degree([895],[959]) + >> 1 + ''' + return sum(bin(a ^ b).count("1") for a,b in zip(l_a,l_b) ) // 2 + +if __name__ == '__main__': + import doctest + doctest.testmod() diff --git a/scripts/utility/qp_decorator.py b/scripts/utility/qp_decorator.py new file mode 100644 index 00000000..9be4ea2c --- /dev/null +++ b/scripts/utility/qp_decorator.py @@ -0,0 +1,17 @@ +from functools import wraps + +def cache(func): + """ + A decorator for lazy evaluation off true function + """ + saved = {} + + @wraps(func) + def newfunc(*args): + if args in saved: + return saved[args] + + result = func(*args) + saved[args] = result + return result + return newfunc diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py new file mode 100644 index 00000000..0844c06f --- /dev/null +++ b/scripts/utility/qp_path.py @@ -0,0 +1,18 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +import os +import sys + +try: + QP_ROOT = os.environ['QP_ROOT'] +except: + print "source quantum_package.rc" + sys.exit(1) +else: + QP_EZFIO = os.environ["QP_EZFIO"] + QP_SRC = os.path.join(QP_ROOT, "src") + QP_PLUGINS = os.path.join(QP_ROOT, "plugins") + QP_OCAML = os.path.join(QP_ROOT, "ocaml") + QP_TESTS = os.path.join(QP_ROOT, "tests") + QP_DATA = os.path.join(QP_ROOT, "data") diff --git a/src/README.rst b/src/README.rst new file mode 100644 index 00000000..9b987305 --- /dev/null +++ b/src/README.rst @@ -0,0 +1,3 @@ +========================== +The core modules of the QP +========================== diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg new file mode 100644 index 00000000..c3e2761b --- /dev/null +++ b/src/ao_basis/EZFIO.cfg @@ -0,0 +1,57 @@ +[ao_basis] +type: character*(256) +doc: Name of the |AO| basis set +interface: ezfio + +[ao_num] +type: integer +doc: Number of |AOs| +interface: ezfio, provider + +[ao_prim_num] +type: integer +doc: Number of primitives per |AO| +size: (ao_basis.ao_num) +interface: ezfio, provider + +[ao_prim_num_max] +type: integer +doc: Maximum number of primitives +default: =maxval(ao_basis.ao_prim_num) +interface: ezfio + +[ao_nucl] +type: integer +doc: Index of the nucleus on which the |AO| is centered +size: (ao_basis.ao_num) +interface: ezfio, provider + +[ao_power] +type: integer +doc: Powers of x, y and z for each |AO| +size: (ao_basis.ao_num,3) +interface: ezfio, provider + +[ao_coef] +type: double precision +doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio, provider + +[ao_expo] +type: double precision +doc: Exponents for each primitive of each |AO| +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio, provider + +[ao_md5] +type: character*(32) +doc: MD5 key, specific of the |AO| basis +interface: ezfio, provider + +[ao_cartesian] +type: logical +doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...) +interface: ezfio, provider +default: false + diff --git a/src/ao_basis/NEED b/src/ao_basis/NEED new file mode 100644 index 00000000..d2066b18 --- /dev/null +++ b/src/ao_basis/NEED @@ -0,0 +1 @@ +nuclei diff --git a/src/ao_basis/README.rst b/src/ao_basis/README.rst new file mode 100644 index 00000000..753dd12b --- /dev/null +++ b/src/ao_basis/README.rst @@ -0,0 +1,28 @@ +======== +ao_basis +======== + +This module describes the atomic orbitals basis set. + +An |AO| :math:`\chi` centered on nucleus A is represented as: + +.. math:: + + \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} + + +The |AO| coefficients are normalized as: + +.. math:: + + {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr} + +Warning: `ao_coef` contains the |AO| coefficients given in input. These do not +include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes +this normalization factor. + +The |AOs| are also sorted by increasing exponent to accelerate the calculation of +the two electron integrals. + + + diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f new file mode 100644 index 00000000..586e30b5 --- /dev/null +++ b/src/ao_basis/aos.irp.f @@ -0,0 +1,352 @@ +BEGIN_PROVIDER [ integer, ao_prim_num_max ] + implicit none + BEGIN_DOC + ! Max number of primitives. + END_DOC + ao_prim_num_max = maxval(ao_prim_num) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ] +&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ] + implicit none + BEGIN_DOC + ! Coefficients including the |AO| normalization + END_DOC + double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c + integer :: l, powA(3), nz + integer :: i,j,k + nz=100 + C_A(1) = 0.d0 + C_A(2) = 0.d0 + C_A(3) = 0.d0 + ao_coef_normalized = 0.d0 + do i=1,ao_num + + powA(1) = ao_power(i,1) + powA(2) = ao_power(i,2) + powA(3) = ao_power(i,3) + + do j=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) + ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) + enddo + ! Normalization of the contracted basis functions + norm = 0.d0 + do j=1,ao_prim_num(i) + do k=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) + norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) + enddo + enddo + ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ] + implicit none + BEGIN_DOC + ! |AO| normalization for interfacing with libint + END_DOC + double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c + integer :: l, powA(3), nz + integer :: i,j,k + nz=100 + C_A(1) = 0.d0 + C_A(2) = 0.d0 + C_A(3) = 0.d0 + + do i=1,ao_num + powA(1) = ao_l(i) + powA(2) = 0 + powA(3) = 0 + + ! Normalization of the contracted basis functions + norm = 0.d0 + do j=1,ao_prim_num(i) + do k=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) + norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) + enddo + enddo + ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm) + + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ] +&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ] + implicit none + BEGIN_DOC + ! Sorted primitives to accelerate 4 index |MO| transformation + END_DOC + + integer :: iorder(ao_prim_num_max) + double precision :: d(ao_prim_num_max,2) + integer :: i,j + do i=1,ao_num + do j=1,ao_prim_num(i) + iorder(j) = j + d(j,1) = ao_expo(i,j) + d(j,2) = ao_coef_normalized(i,j) + enddo + call dsort(d(1,1),iorder,ao_prim_num(i)) + call dset_order(d(1,2),iorder,ao_prim_num(i)) + do j=1,ao_prim_num(i) + ao_expo_ordered(i,j) = d(j,1) + ao_coef_normalized_ordered(i,j) = d(j,2) + enddo + enddo +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max,ao_num) ] + implicit none + BEGIN_DOC + ! Transposed :c:data:`ao_coef_normalized_ordered` + END_DOC + integer :: i,j + do j=1, ao_num + do i=1, ao_prim_num_max + ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i) + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_num) ] + implicit none + BEGIN_DOC + ! Transposed :c:data:`ao_expo_ordered` + END_DOC + integer :: i,j + do j=1, ao_num + do i=1, ao_prim_num_max + ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i) + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ integer, ao_l, (ao_num) ] +&BEGIN_PROVIDER [ integer, ao_l_max ] +&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ] + implicit none + BEGIN_DOC +! :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` + END_DOC + integer :: i + do i=1,ao_num + ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) + ao_l_char(i) = l_to_charater(ao_l(i)) + enddo + ao_l_max = maxval(ao_l) +END_PROVIDER + +integer function ao_power_index(nx,ny,nz) + implicit none + integer, intent(in) :: nx, ny, nz + BEGIN_DOC + ! Unique index given to a triplet of powers: + ! + ! :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1` + END_DOC + integer :: l + l = nx + ny + nz + ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1 +end + + +BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)] + BEGIN_DOC + ! Character corresponding to the "l" value of an |AO| + END_DOC + implicit none + l_to_charater(0)='S' + l_to_charater(1)='P' + l_to_charater(2)='D' + l_to_charater(3)='F' + l_to_charater(4)='G' + l_to_charater(5)='H' + l_to_charater(6)='I' + l_to_charater(7)='J' +END_PROVIDER + + + BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)] +&BEGIN_PROVIDER [ integer, N_AOs_max ] + implicit none + BEGIN_DOC + ! Number of |AOs| per atom + END_DOC + integer :: i + Nucl_N_Aos = 0 + do i = 1, ao_num + Nucl_N_Aos(ao_nucl(i)) +=1 + enddo + N_AOs_max = maxval(Nucl_N_Aos) +END_PROVIDER + + BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)] + implicit none + BEGIN_DOC + ! List of |AOs| centered on each atom + END_DOC + integer :: i + integer, allocatable :: nucl_tmp(:) + allocate(nucl_tmp(nucl_num)) + nucl_tmp = 0 + Nucl_Aos = 0 + do i = 1, ao_num + nucl_tmp(ao_nucl(i))+=1 + Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i + enddo + deallocate(nucl_tmp) +END_PROVIDER + + + BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)] +&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)] + implicit none + integer :: i,j,k + BEGIN_DOC + ! Index of the shell type |AOs| and of the corresponding |AOs| + ! By convention, for p,d,f and g |AOs|, we take the index + ! of the |AO| with the the corresponding power in the x axis + END_DOC + do i = 1, nucl_num + Nucl_num_shell_Aos(i) = 0 + + do j = 1, Nucl_N_Aos(i) + if(ao_l(Nucl_Aos(i,j))==0)then + ! S type function + Nucl_num_shell_Aos(i)+=1 + Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j) + elseif(ao_l(Nucl_Aos(i,j))==1)then + ! P type function + if(ao_power(Nucl_Aos(i,j),1)==1)then + Nucl_num_shell_Aos(i)+=1 + Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j) + endif + elseif(ao_l(Nucl_Aos(i,j))==2)then + ! D type function + if(ao_power(Nucl_Aos(i,j),1)==2)then + Nucl_num_shell_Aos(i)+=1 + Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j) + endif + elseif(ao_l(Nucl_Aos(i,j))==3)then + ! F type function + if(ao_power(Nucl_Aos(i,j),1)==3)then + Nucl_num_shell_Aos(i)+=1 + Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j) + endif + elseif(ao_l(Nucl_Aos(i,j))==4)then + ! G type function + if(ao_power(Nucl_Aos(i,j),1)==4)then + Nucl_num_shell_Aos(i)+=1 + Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j) + endif + endif + + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] + implicit none + BEGIN_DOC +! Converts an l value to a string + END_DOC + integer :: i + character*(4) :: give_ao_character_space + do i=1,ao_num + + if(ao_l(i)==0)then + ! S type AO + give_ao_character_space = 'S ' + elseif(ao_l(i) == 1)then + ! P type AO + if(ao_power(i,1)==1)then + give_ao_character_space = 'X ' + elseif(ao_power(i,2) == 1)then + give_ao_character_space = 'Y ' + else + give_ao_character_space = 'Z ' + endif + elseif(ao_l(i) == 2)then + ! D type AO + if(ao_power(i,1)==2)then + give_ao_character_space = 'XX ' + elseif(ao_power(i,2) == 2)then + give_ao_character_space = 'YY ' + elseif(ao_power(i,3) == 2)then + give_ao_character_space = 'ZZ ' + elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'XY ' + elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'XZ ' + else + give_ao_character_space = 'YZ ' + endif + elseif(ao_l(i) == 3)then + ! F type AO + if(ao_power(i,1)==3)then + give_ao_character_space = 'XXX ' + elseif(ao_power(i,2) == 3)then + give_ao_character_space = 'YYY ' + elseif(ao_power(i,3) == 3)then + give_ao_character_space = 'ZZZ ' + elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'XXY ' + elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'XXZ ' + elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then + give_ao_character_space = 'YYX ' + elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'YYZ ' + elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then + give_ao_character_space = 'ZZX ' + elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'ZZY ' + elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'XYZ ' + endif + elseif(ao_l(i) == 4)then + ! G type AO + if(ao_power(i,1)==4)then + give_ao_character_space = 'XXXX' + elseif(ao_power(i,2) == 4)then + give_ao_character_space = 'YYYY' + elseif(ao_power(i,3) == 4)then + give_ao_character_space = 'ZZZZ' + elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'XXXY' + elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'XXXZ' + elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then + give_ao_character_space = 'YYYX' + elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'YYYZ' + elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then + give_ao_character_space = 'ZZZX' + elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'ZZZY' + elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then + give_ao_character_space = 'XXYY' + elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then + give_ao_character_space = 'YYZZ' + elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'XXYZ' + elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then + give_ao_character_space = 'YYXZ' + elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then + give_ao_character_space = 'ZZXY' + endif + endif + ao_l_char_space(i) = give_ao_character_space + enddo +END_PROVIDER diff --git a/src/ao_basis/aos_transp.irp.f b/src/ao_basis/aos_transp.irp.f new file mode 100644 index 00000000..ae6193bf --- /dev/null +++ b/src/ao_basis/aos_transp.irp.f @@ -0,0 +1,60 @@ + BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)] + implicit none + BEGIN_DOC + ! List of AOs attached on each atom + END_DOC + integer :: i + integer, allocatable :: nucl_tmp(:) + allocate(nucl_tmp(nucl_num)) + nucl_tmp = 0 + Nucl_Aos = 0 + do i = 1, ao_num + nucl_tmp(ao_nucl(i))+=1 + Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i + enddo + deallocate(nucl_tmp) +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ] + implicit none + integer :: i,j,k,l + do i = 1, nucl_num + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) + do l = 1, ao_prim_num(k) + ao_expo_ordered_transp_per_nucl(l,j,i) = ao_expo_ordered_transp(l,k) + enddo + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ] + implicit none + integer :: i,j,k,l + do i = 1, nucl_num + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) + do l = 1, 3 + ao_power_ordered_transp_per_nucl(l,j,i) = ao_power(k,l) + enddo + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ] + implicit none + integer :: i,j,k,l + do i = 1, nucl_num + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) + do l = 1, ao_prim_num(k) + ao_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_coef_normalized_ordered_transp(l,k) + enddo + enddo + enddo + +END_PROVIDER + diff --git a/src/ao_basis/aos_value.irp.f b/src/ao_basis/aos_value.irp.f new file mode 100644 index 00000000..dba696a2 --- /dev/null +++ b/src/ao_basis/aos_value.irp.f @@ -0,0 +1,298 @@ +double precision function ao_value(i,r) + implicit none + BEGIN_DOC +! return the value of the ith ao at point r + END_DOC + double precision, intent(in) :: r(3) + integer, intent(in) :: i + + integer :: m,num_ao + double precision :: center_ao(3) + double precision :: beta + integer :: power_ao(3) + double precision :: accu,dx,dy,dz,r2 + num_ao = ao_nucl(i) + power_ao(1:3)= ao_power(i,1:3) + center_ao(1:3) = nucl_coord(num_ao,1:3) + dx = (r(1) - center_ao(1)) + dy = (r(2) - center_ao(2)) + dz = (r(3) - center_ao(3)) + r2 = dx*dx + dy*dy + dz*dz + dx = dx**power_ao(1) + dy = dy**power_ao(2) + dz = dz**power_ao(3) + + accu = 0.d0 + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2) + enddo + ao_value = accu * dx * dy * dz + +end + + +double precision function primitive_value(i,j,r) + implicit none + BEGIN_DOC +! return the value of the jth primitive of ith ao at point r WITHOUT THE COEF + END_DOC + double precision, intent(in) :: r(3) + integer, intent(in) :: i,j + + integer :: m,num_ao + double precision :: center_ao(3) + double precision :: beta + integer :: power_ao(3) + double precision :: accu,dx,dy,dz,r2 + num_ao = ao_nucl(i) + power_ao(1:3)= ao_power(i,1:3) + center_ao(1:3) = nucl_coord(num_ao,1:3) + dx = (r(1) - center_ao(1)) + dy = (r(2) - center_ao(2)) + dz = (r(3) - center_ao(3)) + r2 = dx*dx + dy*dy + dz*dz + dx = dx**power_ao(1) + dy = dy**power_ao(2) + dz = dz**power_ao(3) + + accu = 0.d0 + m=j + beta = ao_expo_ordered_transp(m,i) + accu += dexp(-beta*r2) + primitive_value = accu * dx * dy * dz + +end + + +subroutine give_all_aos_at_r_old(r,aos_array) + implicit none + BEGIN_dOC +! gives the values of aos at a given point r + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: aos_array(ao_num) + integer :: i + double precision :: ao_value + do i = 1, ao_num + aos_array(i) = ao_value(i,r) + enddo +end + + +subroutine give_all_aos_at_r(r,aos_array) + implicit none + BEGIN_dOC +! input : r == r(1) = x and so on +! aos_array(i) = aos(i) evaluated in r + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: aos_array(ao_num) + + integer :: power_ao(3) + integer :: i,j,k,l,m + double precision :: dx,dy,dz,r2 + double precision :: dx2,dy2,dz2 + double precision :: center_ao(3) + double precision :: beta + do i = 1, nucl_num + center_ao(1:3) = nucl_coord(i,1:3) + dx = (r(1) - center_ao(1)) + dy = (r(2) - center_ao(2)) + dz = (r(3) - center_ao(3)) + r2 = dx*dx + dy*dy + dz*dz + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format + aos_array(k) = 0.d0 + power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i) + dx2 = dx**power_ao(1) + dy2 = dy**power_ao(2) + dz2 = dz**power_ao(3) + do l = 1,ao_prim_num(k) + beta = ao_expo_ordered_transp_per_nucl(l,j,i) + aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) + enddo + aos_array(k) = aos_array(k) * dx2 * dy2 * dz2 + enddo + enddo +end + + +subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + implicit none + BEGIN_DOC +! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z +! output : aos_array(i) = ao(i) evaluated at r +! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: aos_array(ao_num) + double precision, intent(out) :: aos_grad_array(3,ao_num) + + integer :: power_ao(3) + integer :: i,j,k,l,m + double precision :: dx,dy,dz,r2 + double precision :: dx2,dy2,dz2 + double precision :: dx1,dy1,dz1 + double precision :: center_ao(3) + double precision :: beta,accu_1,accu_2,contrib + do i = 1, nucl_num + center_ao(1:3) = nucl_coord(i,1:3) + dx = (r(1) - center_ao(1)) + dy = (r(2) - center_ao(2)) + dz = (r(3) - center_ao(3)) + r2 = dx*dx + dy*dy + dz*dz + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format + aos_array(k) = 0.d0 + aos_grad_array(1,k) = 0.d0 + aos_grad_array(2,k) = 0.d0 + aos_grad_array(3,k) = 0.d0 + power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i) + dx2 = dx**power_ao(1) + dy2 = dy**power_ao(2) + dz2 = dz**power_ao(3) + if(power_ao(1) .ne. 0)then + dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1) + else + dx1 = 0.d0 + endif + if(power_ao(2) .ne. 0)then + dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1) + else + dy1 = 0.d0 + endif + if(power_ao(3) .ne. 0)then + dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1) + else + dz1 = 0.d0 + endif + accu_1 = 0.d0 + accu_2 = 0.d0 + do l = 1,ao_prim_num(k) + beta = ao_expo_ordered_transp_per_nucl(l,j,i) + contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) + accu_1 += contrib + accu_2 += contrib * beta + enddo + aos_array(k) = accu_1 * dx2 * dy2 * dz2 + aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2 + aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2 + aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2 + enddo + enddo +end + + +subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) + implicit none + BEGIN_DOC +! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z +! output : aos_array(i) = ao(i) evaluated at r +! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: aos_array(ao_num) + double precision, intent(out) :: aos_grad_array(ao_num,3) + double precision, intent(out) :: aos_lapl_array(ao_num,3) + + integer :: power_ao(3) + integer :: i,j,k,l,m + double precision :: dx,dy,dz,r2 + double precision :: dx2,dy2,dz2 + double precision :: dx1,dy1,dz1 + double precision :: dx3,dy3,dz3 + double precision :: dx4,dy4,dz4 + double precision :: dx5,dy5,dz5 + double precision :: center_ao(3) + double precision :: beta,accu_1,accu_2,accu_3,contrib + do i = 1, nucl_num + center_ao(1:3) = nucl_coord(i,1:3) + dx = (r(1) - center_ao(1)) + dy = (r(2) - center_ao(2)) + dz = (r(3) - center_ao(3)) + r2 = dx*dx + dy*dy + dz*dz + do j = 1,Nucl_N_Aos(i) + k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format + aos_array(k) = 0.d0 + aos_grad_array(k,1) = 0.d0 + aos_grad_array(k,2) = 0.d0 + aos_grad_array(k,3) = 0.d0 + + aos_lapl_array(k,1) = 0.d0 + aos_lapl_array(k,2) = 0.d0 + aos_lapl_array(k,3) = 0.d0 + + power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i) + dx2 = dx**power_ao(1) + dy2 = dy**power_ao(2) + dz2 = dz**power_ao(3) + if(power_ao(1) .ne. 0)then + dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1) + else + dx1 = 0.d0 + endif + ! For the Laplacian + if(power_ao(1) .ge. 2)then + dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2) + else + dx3 = 0.d0 + endif + dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1)) + dx5 = dx**(power_ao(1)+2) + + if(power_ao(2) .ne. 0)then + dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1) + else + dy1 = 0.d0 + endif + ! For the Laplacian + if(power_ao(2) .ge. 2)then + dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2) + else + dy3 = 0.d0 + endif + dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2)) + dy5 = dy**(power_ao(2)+2) + + + if(power_ao(3) .ne. 0)then + dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1) + else + dz1 = 0.d0 + endif + ! For the Laplacian + if(power_ao(3) .ge. 2)then + dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2) + else + dz3 = 0.d0 + endif + dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3)) + dz5 = dz**(power_ao(3)+2) + + + accu_1 = 0.d0 + accu_2 = 0.d0 + accu_3 = 0.d0 + do l = 1,ao_prim_num(k) + beta = ao_expo_ordered_transp_per_nucl(l,j,i) + contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) + accu_1 += contrib + accu_2 += contrib * beta + accu_3 += contrib * beta**2 + enddo + aos_array(k) = accu_1 * dx2 * dy2 * dz2 + + aos_grad_array(k,1) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2 + aos_grad_array(k,2) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2 + aos_grad_array(k,3) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2 + + aos_lapl_array(k,1) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3 + aos_lapl_array(k,2) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3 + aos_lapl_array(k,3) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3 + + enddo + enddo +end + + diff --git a/src/ao_basis/dimensions_integrals.irp.f b/src/ao_basis/dimensions_integrals.irp.f new file mode 100644 index 00000000..97fd83e1 --- /dev/null +++ b/src/ao_basis/dimensions_integrals.irp.f @@ -0,0 +1,19 @@ + BEGIN_PROVIDER [ integer, n_pt_max_integrals ] +&BEGIN_PROVIDER [ integer, n_pt_max_i_x] + implicit none + BEGIN_DOC +! Number of points used in the numerical integrations. + END_DOC + integer :: n_pt_sup + integer :: prim_power_l_max + include 'utils/constants.include.F' + prim_power_l_max = maxval(ao_power) + n_pt_max_integrals = 24 * prim_power_l_max + 4 + n_pt_max_i_x = 8 * prim_power_l_max + ASSERT (n_pt_max_i_x-1 <= max_dim) + if (n_pt_max_i_x-1 > max_dim) then + print *, 'Increase max_dim in utils/constants.include.F to ', n_pt_max_i_x-1 + stop 1 + endif +END_PROVIDER + diff --git a/src/ao_basis/spherical_to_cartesian.irp.f b/src/ao_basis/spherical_to_cartesian.irp.f new file mode 100644 index 00000000..33a3bc89 --- /dev/null +++ b/src/ao_basis/spherical_to_cartesian.irp.f @@ -0,0 +1,707 @@ +! Spherical to cartesian transformation matrix obtained with +! Horton (http://theochem.github.com/horton/, 2015) + +! First index is the index of the carteisan AO, obtained by ao_power_index +! Second index is the index of the spherical AO + +BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=0 + END_DOC + cart_to_sphe_0 = 0.d0 + + cart_to_sphe_0 ( 1, 1) = 1.0d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=1 + END_DOC + cart_to_sphe_1 = 0.d0 + + cart_to_sphe_1 ( 3, 1) = 1.0d0 + cart_to_sphe_1 ( 1, 2) = 1.0d0 + cart_to_sphe_1 ( 2, 3) = 1.0d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=2 + END_DOC + cart_to_sphe_2 = 0.d0 + + cart_to_sphe_2 ( 1, 1) = -0.5d0 + cart_to_sphe_2 ( 4, 1) = -0.5d0 + cart_to_sphe_2 ( 6, 1) = 1.0d0 + cart_to_sphe_2 ( 3, 2) = 1.0d0 + cart_to_sphe_2 ( 5, 3) = 1.0d0 + cart_to_sphe_2 ( 1, 4) = 0.86602540378443864676d0 + cart_to_sphe_2 ( 4, 4) = -0.86602540378443864676d0 + cart_to_sphe_2 ( 2, 5) = 1.0d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=3 + END_DOC + cart_to_sphe_3 = 0.d0 + + cart_to_sphe_3 ( 3, 1) = -0.67082039324993690892d0 + cart_to_sphe_3 ( 8, 1) = -0.67082039324993690892d0 + cart_to_sphe_3 (10, 1) = 1.0d0 + cart_to_sphe_3 ( 1, 2) = -0.61237243569579452455d0 + cart_to_sphe_3 ( 4, 2) = -0.27386127875258305673d0 + cart_to_sphe_3 ( 6, 2) = 1.0954451150103322269d0 + cart_to_sphe_3 ( 2, 3) = -0.27386127875258305673d0 + cart_to_sphe_3 ( 7, 3) = -0.61237243569579452455d0 + cart_to_sphe_3 ( 9, 3) = 1.0954451150103322269d0 + cart_to_sphe_3 ( 3, 4) = 0.86602540378443864676d0 + cart_to_sphe_3 ( 8, 4) = -0.86602540378443864676d0 + cart_to_sphe_3 ( 5, 5) = 1.0d0 + cart_to_sphe_3 ( 1, 6) = 0.790569415042094833d0 + cart_to_sphe_3 ( 4, 6) = -1.0606601717798212866d0 + cart_to_sphe_3 ( 2, 7) = 1.0606601717798212866d0 + cart_to_sphe_3 ( 7, 7) = -0.790569415042094833d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=4 + END_DOC + cart_to_sphe_4 = 0.d0 + + cart_to_sphe_4 ( 1, 1) = 0.375d0 + cart_to_sphe_4 ( 4, 1) = 0.21957751641341996535d0 + cart_to_sphe_4 ( 6, 1) = -0.87831006565367986142d0 + cart_to_sphe_4 (11, 1) = 0.375d0 + cart_to_sphe_4 (13, 1) = -0.87831006565367986142d0 + cart_to_sphe_4 (15, 1) = 1.0d0 + cart_to_sphe_4 ( 3, 2) = -0.89642145700079522998d0 + cart_to_sphe_4 ( 8, 2) = -0.40089186286863657703d0 + cart_to_sphe_4 (10, 2) = 1.19522860933439364d0 + cart_to_sphe_4 ( 5, 3) = -0.40089186286863657703d0 + cart_to_sphe_4 (12, 3) = -0.89642145700079522998d0 + cart_to_sphe_4 (14, 3) = 1.19522860933439364d0 + cart_to_sphe_4 ( 1, 4) = -0.5590169943749474241d0 + cart_to_sphe_4 ( 6, 4) = 0.9819805060619657157d0 + cart_to_sphe_4 (11, 4) = 0.5590169943749474241d0 + cart_to_sphe_4 (13, 4) = -0.9819805060619657157d0 + cart_to_sphe_4 ( 2, 5) = -0.42257712736425828875d0 + cart_to_sphe_4 ( 7, 5) = -0.42257712736425828875d0 + cart_to_sphe_4 ( 9, 5) = 1.1338934190276816816d0 + cart_to_sphe_4 ( 3, 6) = 0.790569415042094833d0 + cart_to_sphe_4 ( 8, 6) = -1.0606601717798212866d0 + cart_to_sphe_4 ( 5, 7) = 1.0606601717798212866d0 + cart_to_sphe_4 (12, 7) = -0.790569415042094833d0 + cart_to_sphe_4 ( 1, 8) = 0.73950997288745200532d0 + cart_to_sphe_4 ( 4, 8) = -1.2990381056766579701d0 + cart_to_sphe_4 (11, 8) = 0.73950997288745200532d0 + cart_to_sphe_4 ( 2, 9) = 1.1180339887498948482d0 + cart_to_sphe_4 ( 7, 9) = -1.1180339887498948482d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=5 + END_DOC + cart_to_sphe_5 = 0.d0 + + cart_to_sphe_5 ( 3, 1) = 0.625d0 + cart_to_sphe_5 ( 8, 1) = 0.36596252735569994226d0 + cart_to_sphe_5 (10, 1) = -1.0910894511799619063d0 + cart_to_sphe_5 (17, 1) = 0.625d0 + cart_to_sphe_5 (19, 1) = -1.0910894511799619063d0 + cart_to_sphe_5 (21, 1) = 1.0d0 + cart_to_sphe_5 ( 1, 2) = 0.48412291827592711065d0 + cart_to_sphe_5 ( 4, 2) = 0.21128856368212914438d0 + cart_to_sphe_5 ( 6, 2) = -1.2677313820927748663d0 + cart_to_sphe_5 (11, 2) = 0.16137430609197570355d0 + cart_to_sphe_5 (13, 2) = -0.56694670951384084082d0 + cart_to_sphe_5 (15, 2) = 1.2909944487358056284d0 + cart_to_sphe_5 ( 2, 3) = 0.16137430609197570355d0 + cart_to_sphe_5 ( 7, 3) = 0.21128856368212914438d0 + cart_to_sphe_5 ( 9, 3) = -0.56694670951384084082d0 + cart_to_sphe_5 (16, 3) = 0.48412291827592711065d0 + cart_to_sphe_5 (18, 3) = -1.2677313820927748663d0 + cart_to_sphe_5 (20, 3) = 1.2909944487358056284d0 + cart_to_sphe_5 ( 3, 4) = -0.85391256382996653194d0 + cart_to_sphe_5 (10, 4) = 1.1180339887498948482d0 + cart_to_sphe_5 (17, 4) = 0.85391256382996653194d0 + cart_to_sphe_5 (19, 4) = -1.1180339887498948482d0 + cart_to_sphe_5 ( 5, 5) = -0.6454972243679028142d0 + cart_to_sphe_5 (12, 5) = -0.6454972243679028142d0 + cart_to_sphe_5 (14, 5) = 1.2909944487358056284d0 + cart_to_sphe_5 ( 1, 6) = -0.52291251658379721749d0 + cart_to_sphe_5 ( 4, 6) = 0.22821773229381921394d0 + cart_to_sphe_5 ( 6, 6) = 0.91287092917527685576d0 + cart_to_sphe_5 (11, 6) = 0.52291251658379721749d0 + cart_to_sphe_5 (13, 6) = -1.2247448713915890491d0 + cart_to_sphe_5 ( 2, 7) = -0.52291251658379721749d0 + cart_to_sphe_5 ( 7, 7) = -0.22821773229381921394d0 + cart_to_sphe_5 ( 9, 7) = 1.2247448713915890491d0 + cart_to_sphe_5 (16, 7) = 0.52291251658379721749d0 + cart_to_sphe_5 (18, 7) = -0.91287092917527685576d0 + cart_to_sphe_5 ( 3, 8) = 0.73950997288745200532d0 + cart_to_sphe_5 ( 8, 8) = -1.2990381056766579701d0 + cart_to_sphe_5 (17, 8) = 0.73950997288745200532d0 + cart_to_sphe_5 ( 5, 9) = 1.1180339887498948482d0 + cart_to_sphe_5 (12, 9) = -1.1180339887498948482d0 + cart_to_sphe_5 ( 1,10) = 0.7015607600201140098d0 + cart_to_sphe_5 ( 4,10) = -1.5309310892394863114d0 + cart_to_sphe_5 (11,10) = 1.169267933366856683d0 + cart_to_sphe_5 ( 2,11) = 1.169267933366856683d0 + cart_to_sphe_5 ( 7,11) = -1.5309310892394863114d0 + cart_to_sphe_5 (16,11) = 0.7015607600201140098d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=6 + END_DOC + cart_to_sphe_6 = 0.d0 + + cart_to_sphe_6 ( 1, 1) = -0.3125d0 + cart_to_sphe_6 ( 4, 1) = -0.16319780245846672329d0 + cart_to_sphe_6 ( 6, 1) = 0.97918681475080033975d0 + cart_to_sphe_6 (11, 1) = -0.16319780245846672329d0 + cart_to_sphe_6 (13, 1) = 0.57335309036732873772d0 + cart_to_sphe_6 (15, 1) = -1.3055824196677337863d0 + cart_to_sphe_6 (22, 1) = -0.3125d0 + cart_to_sphe_6 (24, 1) = 0.97918681475080033975d0 + cart_to_sphe_6 (26, 1) = -1.3055824196677337863d0 + cart_to_sphe_6 (28, 1) = 1.0d0 + cart_to_sphe_6 ( 3, 2) = 0.86356159963469679725d0 + cart_to_sphe_6 ( 8, 2) = 0.37688918072220452831d0 + cart_to_sphe_6 (10, 2) = -1.6854996561581052156d0 + cart_to_sphe_6 (17, 2) = 0.28785386654489893242d0 + cart_to_sphe_6 (19, 2) = -0.75377836144440905662d0 + cart_to_sphe_6 (21, 2) = 1.3816985594155148756d0 + cart_to_sphe_6 ( 5, 3) = 0.28785386654489893242d0 + cart_to_sphe_6 (12, 3) = 0.37688918072220452831d0 + cart_to_sphe_6 (14, 3) = -0.75377836144440905662d0 + cart_to_sphe_6 (23, 3) = 0.86356159963469679725d0 + cart_to_sphe_6 (25, 3) = -1.6854996561581052156d0 + cart_to_sphe_6 (27, 3) = 1.3816985594155148756d0 + cart_to_sphe_6 ( 1, 4) = 0.45285552331841995543d0 + cart_to_sphe_6 ( 4, 4) = 0.078832027985861408788d0 + cart_to_sphe_6 ( 6, 4) = -1.2613124477737825406d0 + cart_to_sphe_6 (11, 4) = -0.078832027985861408788d0 + cart_to_sphe_6 (15, 4) = 1.2613124477737825406d0 + cart_to_sphe_6 (22, 4) = -0.45285552331841995543d0 + cart_to_sphe_6 (24, 4) = 1.2613124477737825406d0 + cart_to_sphe_6 (26, 4) = -1.2613124477737825406d0 + cart_to_sphe_6 ( 2, 5) = 0.27308215547040717681d0 + cart_to_sphe_6 ( 7, 5) = 0.26650089544451304287d0 + cart_to_sphe_6 ( 9, 5) = -0.95346258924559231545d0 + cart_to_sphe_6 (16, 5) = 0.27308215547040717681d0 + cart_to_sphe_6 (18, 5) = -0.95346258924559231545d0 + cart_to_sphe_6 (20, 5) = 1.4564381625088382763d0 + cart_to_sphe_6 ( 3, 6) = -0.81924646641122153043d0 + cart_to_sphe_6 ( 8, 6) = 0.35754847096709711829d0 + cart_to_sphe_6 (10, 6) = 1.0660035817780521715d0 + cart_to_sphe_6 (17, 6) = 0.81924646641122153043d0 + cart_to_sphe_6 (19, 6) = -1.4301938838683884732d0 + cart_to_sphe_6 ( 5, 7) = -0.81924646641122153043d0 + cart_to_sphe_6 (12, 7) = -0.35754847096709711829d0 + cart_to_sphe_6 (14, 7) = 1.4301938838683884732d0 + cart_to_sphe_6 (23, 7) = 0.81924646641122153043d0 + cart_to_sphe_6 (25, 7) = -1.0660035817780521715d0 + cart_to_sphe_6 ( 1, 8) = -0.49607837082461073572d0 + cart_to_sphe_6 ( 4, 8) = 0.43178079981734839863d0 + cart_to_sphe_6 ( 6, 8) = 0.86356159963469679725d0 + cart_to_sphe_6 (11, 8) = 0.43178079981734839863d0 + cart_to_sphe_6 (13, 8) = -1.5169496905422946941d0 + cart_to_sphe_6 (22, 8) = -0.49607837082461073572d0 + cart_to_sphe_6 (24, 8) = 0.86356159963469679725d0 + cart_to_sphe_6 ( 2, 9) = -0.59829302641309923139d0 + cart_to_sphe_6 ( 9, 9) = 1.3055824196677337863d0 + cart_to_sphe_6 (16, 9) = 0.59829302641309923139d0 + cart_to_sphe_6 (18, 9) = -1.3055824196677337863d0 + cart_to_sphe_6 ( 3,10) = 0.7015607600201140098d0 + cart_to_sphe_6 ( 8,10) = -1.5309310892394863114d0 + cart_to_sphe_6 (17,10) = 1.169267933366856683d0 + cart_to_sphe_6 ( 5,11) = 1.169267933366856683d0 + cart_to_sphe_6 (12,11) = -1.5309310892394863114d0 + cart_to_sphe_6 (23,11) = 0.7015607600201140098d0 + cart_to_sphe_6 ( 1,12) = 0.67169328938139615748d0 + cart_to_sphe_6 ( 4,12) = -1.7539019000502850245d0 + cart_to_sphe_6 (11,12) = 1.7539019000502850245d0 + cart_to_sphe_6 (22,12) = -0.67169328938139615748d0 + cart_to_sphe_6 ( 2,13) = 1.2151388809514737933d0 + cart_to_sphe_6 ( 7,13) = -1.9764235376052370825d0 + cart_to_sphe_6 (16,13) = 1.2151388809514737933d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=7 + END_DOC + cart_to_sphe_7 = 0.d0 + + cart_to_sphe_7 ( 3, 1) = -0.60670333962134435221d0 + cart_to_sphe_7 ( 8, 1) = -0.31684048566533184861d0 + cart_to_sphe_7 (10, 1) = 1.4169537279434593918d0 + cart_to_sphe_7 (17, 1) = -0.31684048566533184861d0 + cart_to_sphe_7 (19, 1) = 0.82968314787883083417d0 + cart_to_sphe_7 (21, 1) = -1.5208343311935928733d0 + cart_to_sphe_7 (30, 1) = -0.60670333962134435221d0 + cart_to_sphe_7 (32, 1) = 1.4169537279434593918d0 + cart_to_sphe_7 (34, 1) = -1.5208343311935928733d0 + cart_to_sphe_7 (36, 1) = 1.0d0 + cart_to_sphe_7 ( 1, 2) = -0.41339864235384227977d0 + cart_to_sphe_7 ( 4, 2) = -0.17963167078872714852d0 + cart_to_sphe_7 ( 6, 2) = 1.4370533663098171882d0 + cart_to_sphe_7 (11, 2) = -0.1338895422651523892d0 + cart_to_sphe_7 (13, 2) = 0.62718150750531807803d0 + cart_to_sphe_7 (15, 2) = -2.1422326762424382273d0 + cart_to_sphe_7 (22, 2) = -0.1146561540164598136d0 + cart_to_sphe_7 (24, 2) = 0.47901778876993906273d0 + cart_to_sphe_7 (26, 2) = -0.95803557753987812546d0 + cart_to_sphe_7 (28, 2) = 1.4675987714106856141d0 + cart_to_sphe_7 ( 2, 3) = -0.1146561540164598136d0 + cart_to_sphe_7 ( 7, 3) = -0.1338895422651523892d0 + cart_to_sphe_7 ( 9, 3) = 0.47901778876993906273d0 + cart_to_sphe_7 (16, 3) = -0.17963167078872714852d0 + cart_to_sphe_7 (18, 3) = 0.62718150750531807803d0 + cart_to_sphe_7 (20, 3) = -0.95803557753987812546d0 + cart_to_sphe_7 (29, 3) = -0.41339864235384227977d0 + cart_to_sphe_7 (31, 3) = 1.4370533663098171882d0 + cart_to_sphe_7 (33, 3) = -2.1422326762424382273d0 + cart_to_sphe_7 (35, 3) = 1.4675987714106856141d0 + cart_to_sphe_7 ( 3, 4) = 0.84254721963085980365d0 + cart_to_sphe_7 ( 8, 4) = 0.14666864502533059662d0 + cart_to_sphe_7 (10, 4) = -1.7491256557036030854d0 + cart_to_sphe_7 (17, 4) = -0.14666864502533059662d0 + cart_to_sphe_7 (21, 4) = 1.4080189922431737275d0 + cart_to_sphe_7 (30, 4) = -0.84254721963085980365d0 + cart_to_sphe_7 (32, 4) = 1.7491256557036030854d0 + cart_to_sphe_7 (34, 4) = -1.4080189922431737275d0 + cart_to_sphe_7 ( 5, 5) = 0.50807509012231371428d0 + cart_to_sphe_7 (12, 5) = 0.49583051751369852316d0 + cart_to_sphe_7 (14, 5) = -1.3222147133698627284d0 + cart_to_sphe_7 (23, 5) = 0.50807509012231371428d0 + cart_to_sphe_7 (25, 5) = -1.3222147133698627284d0 + cart_to_sphe_7 (27, 5) = 1.6258402883914038857d0 + cart_to_sphe_7 ( 1, 6) = 0.42961647140211000062d0 + cart_to_sphe_7 ( 4, 6) = -0.062226236090912312563d0 + cart_to_sphe_7 ( 6, 6) = -1.2445247218182462513d0 + cart_to_sphe_7 (11, 6) = -0.23190348980538452414d0 + cart_to_sphe_7 (13, 6) = 0.54315511828342602619d0 + cart_to_sphe_7 (15, 6) = 1.2368186122953841287d0 + cart_to_sphe_7 (22, 6) = -0.35746251148251142922d0 + cart_to_sphe_7 (24, 6) = 1.2445247218182462513d0 + cart_to_sphe_7 (26, 6) = -1.6593662957576616683d0 + cart_to_sphe_7 ( 2, 7) = 0.35746251148251142922d0 + cart_to_sphe_7 ( 7, 7) = 0.23190348980538452414d0 + cart_to_sphe_7 ( 9, 7) = -1.2445247218182462513d0 + cart_to_sphe_7 (16, 7) = 0.062226236090912312563d0 + cart_to_sphe_7 (18, 7) = -0.54315511828342602619d0 + cart_to_sphe_7 (20, 7) = 1.6593662957576616683d0 + cart_to_sphe_7 (29, 7) = -0.42961647140211000062d0 + cart_to_sphe_7 (31, 7) = 1.2445247218182462513d0 + cart_to_sphe_7 (33, 7) = -1.2368186122953841287d0 + cart_to_sphe_7 ( 3, 8) = -0.79037935147039945351d0 + cart_to_sphe_7 ( 8, 8) = 0.6879369240987588816d0 + cart_to_sphe_7 (10, 8) = 1.025515817677958738d0 + cart_to_sphe_7 (17, 8) = 0.6879369240987588816d0 + cart_to_sphe_7 (19, 8) = -1.8014417303072302517d0 + cart_to_sphe_7 (30, 8) = -0.79037935147039945351d0 + cart_to_sphe_7 (32, 8) = 1.025515817677958738d0 + cart_to_sphe_7 ( 5, 9) = -0.95323336395336381126d0 + cart_to_sphe_7 (14, 9) = 1.5504341823651057024d0 + cart_to_sphe_7 (23, 9) = 0.95323336395336381126d0 + cart_to_sphe_7 (25, 9) = -1.5504341823651057024d0 + cart_to_sphe_7 ( 1,10) = -0.47495887979908323849d0 + cart_to_sphe_7 ( 4,10) = 0.61914323168888299344d0 + cart_to_sphe_7 ( 6,10) = 0.82552430891851065792d0 + cart_to_sphe_7 (11,10) = 0.25637895441948968451d0 + cart_to_sphe_7 (13,10) = -1.8014417303072302517d0 + cart_to_sphe_7 (22,10) = -0.65864945955866621126d0 + cart_to_sphe_7 (24,10) = 1.3758738481975177632d0 + cart_to_sphe_7 ( 2,11) = -0.65864945955866621126d0 + cart_to_sphe_7 ( 7,11) = 0.25637895441948968451d0 + cart_to_sphe_7 ( 9,11) = 1.3758738481975177632d0 + cart_to_sphe_7 (16,11) = 0.61914323168888299344d0 + cart_to_sphe_7 (18,11) = -1.8014417303072302517d0 + cart_to_sphe_7 (29,11) = -0.47495887979908323849d0 + cart_to_sphe_7 (31,11) = 0.82552430891851065792d0 + cart_to_sphe_7 ( 3,12) = 0.67169328938139615748d0 + cart_to_sphe_7 ( 8,12) = -1.7539019000502850245d0 + cart_to_sphe_7 (17,12) = 1.7539019000502850245d0 + cart_to_sphe_7 (30,12) = -0.67169328938139615748d0 + cart_to_sphe_7 ( 5,13) = 1.2151388809514737933d0 + cart_to_sphe_7 (12,13) = -1.9764235376052370825d0 + cart_to_sphe_7 (23,13) = 1.2151388809514737933d0 + cart_to_sphe_7 ( 1,14) = 0.64725984928774934788d0 + cart_to_sphe_7 ( 4,14) = -1.96875d0 + cart_to_sphe_7 (11,14) = 2.4456993503903949804d0 + cart_to_sphe_7 (22,14) = -1.2566230789301937693d0 + cart_to_sphe_7 ( 2,15) = 1.2566230789301937693d0 + cart_to_sphe_7 ( 7,15) = -2.4456993503903949804d0 + cart_to_sphe_7 (16,15) = 1.96875d0 + cart_to_sphe_7 (29,15) = -0.64725984928774934788d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=8 + END_DOC + cart_to_sphe_8 = 0.d0 + + cart_to_sphe_8 ( 1, 1) = 0.2734375d0 + cart_to_sphe_8 ( 4, 1) = 0.13566299095694674896d0 + cart_to_sphe_8 ( 6, 1) = -1.0853039276555739917d0 + cart_to_sphe_8 (11, 1) = 0.12099545906566282998d0 + cart_to_sphe_8 (13, 1) = -0.56678149117738375672d0 + cart_to_sphe_8 (15, 1) = 1.9359273450506052797d0 + cart_to_sphe_8 (22, 1) = 0.13566299095694674896d0 + cart_to_sphe_8 (24, 1) = -0.56678149117738375672d0 + cart_to_sphe_8 (26, 1) = 1.1335629823547675134d0 + cart_to_sphe_8 (28, 1) = -1.7364862842489183867d0 + cart_to_sphe_8 (37, 1) = 0.2734375d0 + cart_to_sphe_8 (39, 1) = -1.0853039276555739917d0 + cart_to_sphe_8 (41, 1) = 1.9359273450506052797d0 + cart_to_sphe_8 (43, 1) = -1.7364862842489183867d0 + cart_to_sphe_8 (45, 1) = 1.0d0 + cart_to_sphe_8 ( 3, 2) = -0.84721510698287244363d0 + cart_to_sphe_8 ( 8, 2) = -0.36813537731583001376d0 + cart_to_sphe_8 (10, 2) = 2.1951352762686132731d0 + cart_to_sphe_8 (17, 2) = -0.27439190953357665914d0 + cart_to_sphe_8 (19, 2) = 0.95803557753987812546d0 + cart_to_sphe_8 (21, 2) = -2.6341623315223359277d0 + cart_to_sphe_8 (30, 2) = -0.23497519304418891392d0 + cart_to_sphe_8 (32, 2) = 0.73171175875620442437d0 + cart_to_sphe_8 (34, 2) = -1.178033207410656044d0 + cart_to_sphe_8 (36, 2) = 1.5491933384829667541d0 + cart_to_sphe_8 ( 5, 3) = -0.23497519304418891392d0 + cart_to_sphe_8 (12, 3) = -0.27439190953357665914d0 + cart_to_sphe_8 (14, 3) = 0.73171175875620442437d0 + cart_to_sphe_8 (23, 3) = -0.36813537731583001376d0 + cart_to_sphe_8 (25, 3) = 0.95803557753987812546d0 + cart_to_sphe_8 (27, 3) = -1.178033207410656044d0 + cart_to_sphe_8 (38, 3) = -0.84721510698287244363d0 + cart_to_sphe_8 (40, 3) = 2.1951352762686132731d0 + cart_to_sphe_8 (42, 3) = -2.6341623315223359277d0 + cart_to_sphe_8 (44, 3) = 1.5491933384829667541d0 + cart_to_sphe_8 ( 1, 4) = -0.39218438743784791311d0 + cart_to_sphe_8 ( 4, 4) = -0.0972889728117695298d0 + cart_to_sphe_8 ( 6, 4) = 1.459334592176542947d0 + cart_to_sphe_8 (13, 4) = 0.25403754506115685714d0 + cart_to_sphe_8 (15, 4) = -2.3138757483972597747d0 + cart_to_sphe_8 (22, 4) = 0.0972889728117695298d0 + cart_to_sphe_8 (24, 4) = -0.25403754506115685714d0 + cart_to_sphe_8 (28, 4) = 1.5566235649883124768d0 + cart_to_sphe_8 (37, 4) = 0.39218438743784791311d0 + cart_to_sphe_8 (39, 4) = -1.459334592176542947d0 + cart_to_sphe_8 (41, 4) = 2.3138757483972597747d0 + cart_to_sphe_8 (43, 4) = -1.5566235649883124768d0 + cart_to_sphe_8 ( 2, 5) = -0.20252314682524563222d0 + cart_to_sphe_8 ( 7, 5) = -0.1967766362666553471d0 + cart_to_sphe_8 ( 9, 5) = 0.8800118701519835797d0 + cart_to_sphe_8 (16, 5) = -0.1967766362666553471d0 + cart_to_sphe_8 (18, 5) = 0.85880364827689588344d0 + cart_to_sphe_8 (20, 5) = -1.7491256557036030854d0 + cart_to_sphe_8 (29, 5) = -0.20252314682524563222d0 + cart_to_sphe_8 (31, 5) = 0.8800118701519835797d0 + cart_to_sphe_8 (33, 5) = -1.7491256557036030854d0 + cart_to_sphe_8 (35, 5) = 1.7974340685458342478d0 + cart_to_sphe_8 ( 3, 6) = 0.82265291131801144316d0 + cart_to_sphe_8 ( 8, 6) = -0.11915417049417047641d0 + cart_to_sphe_8 (10, 6) = -1.7762455001837659611d0 + cart_to_sphe_8 (17, 6) = -0.44406137504594149028d0 + cart_to_sphe_8 (19, 6) = 0.77521709118255285119d0 + cart_to_sphe_8 (21, 6) = 1.4209964001470127689d0 + cart_to_sphe_8 (30, 6) = -0.68448859700003543819d0 + cart_to_sphe_8 (32, 6) = 1.7762455001837659611d0 + cart_to_sphe_8 (34, 6) = -1.9064667279067276225d0 + cart_to_sphe_8 ( 5, 7) = 0.68448859700003543819d0 + cart_to_sphe_8 (12, 7) = 0.44406137504594149028d0 + cart_to_sphe_8 (14, 7) = -1.7762455001837659611d0 + cart_to_sphe_8 (23, 7) = 0.11915417049417047641d0 + cart_to_sphe_8 (25, 7) = -0.77521709118255285119d0 + cart_to_sphe_8 (27, 7) = 1.9064667279067276225d0 + cart_to_sphe_8 (38, 7) = -0.82265291131801144316d0 + cart_to_sphe_8 (40, 7) = 1.7762455001837659611d0 + cart_to_sphe_8 (42, 7) = -1.4209964001470127689d0 + cart_to_sphe_8 ( 1, 8) = 0.41132645565900572158d0 + cart_to_sphe_8 ( 4, 8) = -0.20407507102873838124d0 + cart_to_sphe_8 ( 6, 8) = -1.2244504261724302874d0 + cart_to_sphe_8 (11, 8) = -0.3033516698106721761d0 + cart_to_sphe_8 (13, 8) = 1.0657473001102595767d0 + cart_to_sphe_8 (15, 8) = 1.2134066792426887044d0 + cart_to_sphe_8 (22, 8) = -0.20407507102873838124d0 + cart_to_sphe_8 (24, 8) = 1.0657473001102595767d0 + cart_to_sphe_8 (26, 8) = -2.1314946002205191534d0 + cart_to_sphe_8 (37, 8) = 0.41132645565900572158d0 + cart_to_sphe_8 (39, 8) = -1.2244504261724302874d0 + cart_to_sphe_8 (41, 8) = 1.2134066792426887044d0 + cart_to_sphe_8 ( 2, 9) = 0.42481613669916071115d0 + cart_to_sphe_8 ( 7, 9) = 0.13758738481975177632d0 + cart_to_sphe_8 ( 9, 9) = -1.4767427774562605828d0 + cart_to_sphe_8 (16, 9) = -0.13758738481975177632d0 + cart_to_sphe_8 (20, 9) = 1.8344984642633570176d0 + cart_to_sphe_8 (29, 9) = -0.42481613669916071115d0 + cart_to_sphe_8 (31, 9) = 1.4767427774562605828d0 + cart_to_sphe_8 (33, 9) = -1.8344984642633570176d0 + cart_to_sphe_8 ( 3,10) = -0.76584818175667166625d0 + cart_to_sphe_8 ( 8,10) = 0.99833846339806020718d0 + cart_to_sphe_8 (10,10) = 0.99215674164922147144d0 + cart_to_sphe_8 (17,10) = 0.41339864235384227977d0 + cart_to_sphe_8 (19,10) = -2.1650635094610966169d0 + cart_to_sphe_8 (30,10) = -1.0620403417479017779d0 + cart_to_sphe_8 (32,10) = 1.6535945694153691191d0 + cart_to_sphe_8 ( 5,11) = -1.0620403417479017779d0 + cart_to_sphe_8 (12,11) = 0.41339864235384227977d0 + cart_to_sphe_8 (14,11) = 1.6535945694153691191d0 + cart_to_sphe_8 (23,11) = 0.99833846339806020718d0 + cart_to_sphe_8 (25,11) = -2.1650635094610966169d0 + cart_to_sphe_8 (38,11) = -0.76584818175667166625d0 + cart_to_sphe_8 (40,11) = 0.99215674164922147144d0 + cart_to_sphe_8 ( 1,12) = -0.45768182862115030664d0 + cart_to_sphe_8 ( 4,12) = 0.79475821795059156217d0 + cart_to_sphe_8 ( 6,12) = 0.79475821795059156217d0 + cart_to_sphe_8 (13,12) = -2.0752447144854989366d0 + cart_to_sphe_8 (22,12) = -0.79475821795059156217d0 + cart_to_sphe_8 (24,12) = 2.0752447144854989366d0 + cart_to_sphe_8 (37,12) = 0.45768182862115030664d0 + cart_to_sphe_8 (39,12) = -0.79475821795059156217d0 + cart_to_sphe_8 ( 2,13) = -0.70903764004458888811d0 + cart_to_sphe_8 ( 7,13) = 0.53582588123382020898d0 + cart_to_sphe_8 ( 9,13) = 1.4377717134510610478d0 + cart_to_sphe_8 (16,13) = 0.53582588123382020898d0 + cart_to_sphe_8 (18,13) = -2.338535866733713366d0 + cart_to_sphe_8 (29,13) = -0.70903764004458888811d0 + cart_to_sphe_8 (31,13) = 1.4377717134510610478d0 + cart_to_sphe_8 ( 3,14) = 0.64725984928774934788d0 + cart_to_sphe_8 ( 8,14) = -1.96875d0 + cart_to_sphe_8 (17,14) = 2.4456993503903949804d0 + cart_to_sphe_8 (30,14) = -1.2566230789301937693d0 + cart_to_sphe_8 ( 5,15) = 1.2566230789301937693d0 + cart_to_sphe_8 (12,15) = -2.4456993503903949804d0 + cart_to_sphe_8 (23,15) = 1.96875d0 + cart_to_sphe_8 (38,15) = -0.64725984928774934788d0 + cart_to_sphe_8 ( 1,16) = 0.626706654240043952d0 + cart_to_sphe_8 ( 4,16) = -2.176535018670731151d0 + cart_to_sphe_8 (11,16) = 3.2353561313826025233d0 + cart_to_sphe_8 (22,16) = -2.176535018670731151d0 + cart_to_sphe_8 (37,16) = 0.626706654240043952d0 + cart_to_sphe_8 ( 2,17) = 1.2945196985754986958d0 + cart_to_sphe_8 ( 7,17) = -2.9348392204684739765d0 + cart_to_sphe_8 (16,17) = 2.9348392204684739765d0 + cart_to_sphe_8 (29,17) = -1.2945196985754986958d0 +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ] + implicit none + BEGIN_DOC +! Spherical -> Cartesian Transformation matrix for l=9 + END_DOC + cart_to_sphe_9 = 0.d0 + + cart_to_sphe_9 ( 3, 1) = 0.59686501473785067702d0 + cart_to_sphe_9 ( 8, 1) = 0.29612797475437320937d0 + cart_to_sphe_9 (10, 1) = -1.7657660842403202261d0 + cart_to_sphe_9 (17, 1) = 0.26411138361943717788d0 + cart_to_sphe_9 (19, 1) = -0.92214126273187869253d0 + cart_to_sphe_9 (21, 1) = 2.5354692827465969076d0 + cart_to_sphe_9 (30, 1) = 0.29612797475437320937d0 + cart_to_sphe_9 (32, 1) = -0.92214126273187869253d0 + cart_to_sphe_9 (34, 1) = 1.4846187947947014119d0 + cart_to_sphe_9 (36, 1) = -1.952374120367905548d0 + cart_to_sphe_9 (47, 1) = 0.59686501473785067702d0 + cart_to_sphe_9 (49, 1) = -1.7657660842403202261d0 + cart_to_sphe_9 (51, 1) = 2.5354692827465969076d0 + cart_to_sphe_9 (53, 1) = -1.952374120367905548d0 + cart_to_sphe_9 (55, 1) = 1.0d0 + cart_to_sphe_9 ( 1, 2) = 0.36685490255855924707d0 + cart_to_sphe_9 ( 4, 2) = 0.15916400393009351387d0 + cart_to_sphe_9 ( 6, 2) = -1.5916400393009351387d0 + cart_to_sphe_9 (11, 2) = 0.11811420148091719529d0 + cart_to_sphe_9 (13, 2) = -0.6916059470489090194d0 + cart_to_sphe_9 (15, 2) = 3.1497120394911252077d0 + cart_to_sphe_9 (22, 2) = 0.098709324918124403125d0 + cart_to_sphe_9 (24, 2) = -0.51549263708149354579d0 + cart_to_sphe_9 (26, 2) = 1.3746470322173161221d0 + cart_to_sphe_9 (28, 2) = -3.1586983973799809d0 + cart_to_sphe_9 (37, 2) = 0.088975383089683195547d0 + cart_to_sphe_9 (39, 2) = -0.44144152106008005653d0 + cart_to_sphe_9 (41, 2) = 1.0499040131637084026d0 + cart_to_sphe_9 (43, 2) = -1.4126128673922561809d0 + cart_to_sphe_9 (45, 2) = 1.62697843363992129d0 + cart_to_sphe_9 ( 2, 3) = 0.088975383089683195547d0 + cart_to_sphe_9 ( 7, 3) = 0.098709324918124403125d0 + cart_to_sphe_9 ( 9, 3) = -0.44144152106008005653d0 + cart_to_sphe_9 (16, 3) = 0.11811420148091719529d0 + cart_to_sphe_9 (18, 3) = -0.51549263708149354579d0 + cart_to_sphe_9 (20, 3) = 1.0499040131637084026d0 + cart_to_sphe_9 (29, 3) = 0.15916400393009351387d0 + cart_to_sphe_9 (31, 3) = -0.6916059470489090194d0 + cart_to_sphe_9 (33, 3) = 1.3746470322173161221d0 + cart_to_sphe_9 (35, 3) = -1.4126128673922561809d0 + cart_to_sphe_9 (46, 3) = 0.36685490255855924707d0 + cart_to_sphe_9 (48, 3) = -1.5916400393009351387d0 + cart_to_sphe_9 (50, 3) = 3.1497120394911252077d0 + cart_to_sphe_9 (52, 3) = -3.1586983973799809d0 + cart_to_sphe_9 (54, 3) = 1.62697843363992129d0 + cart_to_sphe_9 ( 3, 4) = -0.83466307816035426155d0 + cart_to_sphe_9 ( 8, 4) = -0.2070544267420625878d0 + cart_to_sphe_9 (10, 4) = 2.3149388661875113029d0 + cart_to_sphe_9 (19, 4) = 0.40297913150666282783d0 + cart_to_sphe_9 (21, 4) = -2.9546917977869539993d0 + cart_to_sphe_9 (30, 4) = 0.2070544267420625878d0 + cart_to_sphe_9 (32, 4) = -0.40297913150666282783d0 + cart_to_sphe_9 (36, 4) = 1.7063893769835631924d0 + cart_to_sphe_9 (47, 4) = 0.83466307816035426155d0 + cart_to_sphe_9 (49, 4) = -2.3149388661875113029d0 + cart_to_sphe_9 (51, 4) = 2.9546917977869539993d0 + cart_to_sphe_9 (53, 4) = -1.7063893769835631924d0 + cart_to_sphe_9 ( 5, 5) = -0.43101816018790287844d0 + cart_to_sphe_9 (12, 5) = -0.4187881980957120927d0 + cart_to_sphe_9 (14, 5) = 1.395960660319040309d0 + cart_to_sphe_9 (23, 5) = -0.4187881980957120927d0 + cart_to_sphe_9 (25, 5) = 1.3623181102386339839d0 + cart_to_sphe_9 (27, 5) = -2.2335370565104644944d0 + cart_to_sphe_9 (38, 5) = -0.43101816018790287844d0 + cart_to_sphe_9 (40, 5) = 1.395960660319040309d0 + cart_to_sphe_9 (42, 5) = -2.2335370565104644944d0 + cart_to_sphe_9 (44, 5) = 1.9703687322875560157d0 + cart_to_sphe_9 ( 1, 6) = -0.37548796377180986812d0 + cart_to_sphe_9 ( 6, 6) = 1.4661859659554465543d0 + cart_to_sphe_9 (11, 6) = 0.12089373945199884835d0 + cart_to_sphe_9 (13, 6) = -0.21236437647040795145d0 + cart_to_sphe_9 (15, 6) = -2.417874789039976967d0 + cart_to_sphe_9 (22, 6) = 0.20206443016189559856d0 + cart_to_sphe_9 (24, 6) = -0.79143530297864839268d0 + cart_to_sphe_9 (26, 6) = 1.0552470706381978569d0 + cart_to_sphe_9 (28, 6) = 1.6165154412951647885d0 + cart_to_sphe_9 (37, 6) = 0.27320762396104757397d0 + cart_to_sphe_9 (39, 6) = -1.2199404645272449631d0 + cart_to_sphe_9 (41, 6) = 2.417874789039976967d0 + cart_to_sphe_9 (43, 6) = -2.16878304804843549d0 + cart_to_sphe_9 ( 2, 7) = -0.27320762396104757397d0 + cart_to_sphe_9 ( 7, 7) = -0.20206443016189559856d0 + cart_to_sphe_9 ( 9, 7) = 1.2199404645272449631d0 + cart_to_sphe_9 (16, 7) = -0.12089373945199884835d0 + cart_to_sphe_9 (18, 7) = 0.79143530297864839268d0 + cart_to_sphe_9 (20, 7) = -2.417874789039976967d0 + cart_to_sphe_9 (31, 7) = 0.21236437647040795145d0 + cart_to_sphe_9 (33, 7) = -1.0552470706381978569d0 + cart_to_sphe_9 (35, 7) = 2.16878304804843549d0 + cart_to_sphe_9 (46, 7) = 0.37548796377180986812d0 + cart_to_sphe_9 (48, 7) = -1.4661859659554465543d0 + cart_to_sphe_9 (50, 7) = 2.417874789039976967d0 + cart_to_sphe_9 (52, 7) = -1.6165154412951647885d0 + cart_to_sphe_9 ( 3, 8) = 0.80430146722719804411d0 + cart_to_sphe_9 ( 8, 8) = -0.39904527606894581113d0 + cart_to_sphe_9 (10, 8) = -1.7845847267806657796d0 + cart_to_sphe_9 (17, 8) = -0.59316922059788797031d0 + cart_to_sphe_9 (19, 8) = 1.5532816304615888184d0 + cart_to_sphe_9 (21, 8) = 1.4236061294349311288d0 + cart_to_sphe_9 (30, 8) = -0.39904527606894581113d0 + cart_to_sphe_9 (32, 8) = 1.5532816304615888184d0 + cart_to_sphe_9 (34, 8) = -2.5007351860179508607d0 + cart_to_sphe_9 (47, 8) = 0.80430146722719804411d0 + cart_to_sphe_9 (49, 8) = -1.7845847267806657796d0 + cart_to_sphe_9 (51, 8) = 1.4236061294349311288d0 + cart_to_sphe_9 ( 5, 9) = 0.83067898344030094085d0 + cart_to_sphe_9 (12, 9) = 0.26903627024228973454d0 + cart_to_sphe_9 (14, 9) = -2.1522901619383178764d0 + cart_to_sphe_9 (23, 9) = -0.26903627024228973454d0 + cart_to_sphe_9 (27, 9) = 2.1522901619383178764d0 + cart_to_sphe_9 (38, 9) = -0.83067898344030094085d0 + cart_to_sphe_9 (40, 9) = 2.1522901619383178764d0 + cart_to_sphe_9 (42, 9) = -2.1522901619383178764d0 + cart_to_sphe_9 ( 1,10) = 0.39636409043643194293d0 + cart_to_sphe_9 ( 4,10) = -0.34393377440500167929d0 + cart_to_sphe_9 ( 6,10) = -1.2037682104175058775d0 + cart_to_sphe_9 (11,10) = -0.29776858550677551679d0 + cart_to_sphe_9 (13,10) = 1.5691988753163563388d0 + cart_to_sphe_9 (15,10) = 1.1910743420271020672d0 + cart_to_sphe_9 (24,10) = 0.64978432507844251538d0 + cart_to_sphe_9 (26,10) = -2.5991373003137700615d0 + cart_to_sphe_9 (37,10) = 0.48066206207978815025d0 + cart_to_sphe_9 (39,10) = -1.6693261563207085231d0 + cart_to_sphe_9 (41,10) = 1.9851239033785034453d0 + cart_to_sphe_9 ( 2,11) = 0.48066206207978815025d0 + cart_to_sphe_9 ( 9,11) = -1.6693261563207085231d0 + cart_to_sphe_9 (16,11) = -0.29776858550677551679d0 + cart_to_sphe_9 (18,11) = 0.64978432507844251538d0 + cart_to_sphe_9 (20,11) = 1.9851239033785034453d0 + cart_to_sphe_9 (29,11) = -0.34393377440500167929d0 + cart_to_sphe_9 (31,11) = 1.5691988753163563388d0 + cart_to_sphe_9 (33,11) = -2.5991373003137700615d0 + cart_to_sphe_9 (46,11) = 0.39636409043643194293d0 + cart_to_sphe_9 (48,11) = -1.2037682104175058775d0 + cart_to_sphe_9 (50,11) = 1.1910743420271020672d0 + cart_to_sphe_9 ( 3,12) = -0.74463846463549402274d0 + cart_to_sphe_9 ( 8,12) = 1.2930544805637086353d0 + cart_to_sphe_9 (10,12) = 0.96378590571704436469d0 + cart_to_sphe_9 (19,12) = -2.5166038696554342464d0 + cart_to_sphe_9 (30,12) = -1.2930544805637086353d0 + cart_to_sphe_9 (32,12) = 2.5166038696554342464d0 + cart_to_sphe_9 (47,12) = 0.74463846463549402274d0 + cart_to_sphe_9 (49,12) = -0.96378590571704436469d0 + cart_to_sphe_9 ( 5,13) = -1.1535889489914915606d0 + cart_to_sphe_9 (12,13) = 0.87177715295353129935d0 + cart_to_sphe_9 (14,13) = 1.7435543059070625987d0 + cart_to_sphe_9 (23,13) = 0.87177715295353129935d0 + cart_to_sphe_9 (25,13) = -2.8358912905407192076d0 + cart_to_sphe_9 (38,13) = -1.1535889489914915606d0 + cart_to_sphe_9 (40,13) = 1.7435543059070625987d0 + cart_to_sphe_9 ( 1,14) = -0.44314852502786805507d0 + cart_to_sphe_9 ( 4,14) = 0.96132412415957630049d0 + cart_to_sphe_9 ( 6,14) = 0.76905929932766104039d0 + cart_to_sphe_9 (11,14) = -0.33291539937855436029d0 + cart_to_sphe_9 (13,14) = -2.3392235702823930554d0 + cart_to_sphe_9 (22,14) = -0.83466307816035426155d0 + cart_to_sphe_9 (24,14) = 2.9059238431784376645d0 + cart_to_sphe_9 (37,14) = 0.75235513151094117345d0 + cart_to_sphe_9 (39,14) = -1.4930907048606177933d0 + cart_to_sphe_9 ( 2,15) = -0.75235513151094117345d0 + cart_to_sphe_9 ( 7,15) = 0.83466307816035426155d0 + cart_to_sphe_9 ( 9,15) = 1.4930907048606177933d0 + cart_to_sphe_9 (16,15) = 0.33291539937855436029d0 + cart_to_sphe_9 (18,15) = -2.9059238431784376645d0 + cart_to_sphe_9 (29,15) = -0.96132412415957630049d0 + cart_to_sphe_9 (31,15) = 2.3392235702823930554d0 + cart_to_sphe_9 (46,15) = 0.44314852502786805507d0 + cart_to_sphe_9 (48,15) = -0.76905929932766104039d0 + cart_to_sphe_9 ( 3,16) = 0.626706654240043952d0 + cart_to_sphe_9 ( 8,16) = -2.176535018670731151d0 + cart_to_sphe_9 (17,16) = 3.2353561313826025233d0 + cart_to_sphe_9 (30,16) = -2.176535018670731151d0 + cart_to_sphe_9 (47,16) = 0.626706654240043952d0 + cart_to_sphe_9 ( 5,17) = 1.2945196985754986958d0 + cart_to_sphe_9 (12,17) = -2.9348392204684739765d0 + cart_to_sphe_9 (23,17) = 2.9348392204684739765d0 + cart_to_sphe_9 (38,17) = -1.2945196985754986958d0 + cart_to_sphe_9 ( 1,18) = 0.60904939217552380708d0 + cart_to_sphe_9 ( 4,18) = -2.3781845426185916576d0 + cart_to_sphe_9 (11,18) = 4.1179360680974030877d0 + cart_to_sphe_9 (22,18) = -3.4414040330583097636d0 + cart_to_sphe_9 (37,18) = 1.3294455750836041652d0 + cart_to_sphe_9 ( 2,19) = 1.3294455750836041652d0 + cart_to_sphe_9 ( 7,19) = -3.4414040330583097636d0 + cart_to_sphe_9 (16,19) = 4.1179360680974030877d0 + cart_to_sphe_9 (29,19) = -2.3781845426185916576d0 + cart_to_sphe_9 (46,19) = 0.60904939217552380708d0 +END_PROVIDER + diff --git a/src/ao_one_e_ints/EZFIO.cfg b/src/ao_one_e_ints/EZFIO.cfg new file mode 100644 index 00000000..930f7a77 --- /dev/null +++ b/src/ao_one_e_ints/EZFIO.cfg @@ -0,0 +1,64 @@ +[ao_integrals_e_n] +type: double precision +doc: Nucleus-electron integrals in |AO| basis set +size: (ao_basis.ao_num,ao_basis.ao_num) +interface: ezfio + +[io_ao_integrals_e_n] +type: Disk_access +doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[ao_integrals_kinetic] +type: double precision +doc: Kinetic energy integrals in |AO| basis set +size: (ao_basis.ao_num,ao_basis.ao_num) +interface: ezfio + +[io_ao_integrals_kinetic] +type: Disk_access +doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[ao_integrals_pseudo] +type: double precision +doc: Pseudopotential integrals in |AO| basis set +size: (ao_basis.ao_num,ao_basis.ao_num) +interface: ezfio + +[io_ao_integrals_pseudo] +type: Disk_access +doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[ao_integrals_overlap] +type: double precision +doc: Overlap integrals in |AO| basis set +size: (ao_basis.ao_num,ao_basis.ao_num) +interface: ezfio + +[io_ao_integrals_overlap] +type: Disk_access +doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[ao_one_e_integrals] +type: double precision +doc: Combined integrals in |AO| basis set +size: (ao_basis.ao_num,ao_basis.ao_num) +interface: ezfio + +[io_ao_one_e_integrals] +type: Disk_access +doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + diff --git a/src/ao_one_e_ints/NEED b/src/ao_one_e_ints/NEED new file mode 100644 index 00000000..61d23b1e --- /dev/null +++ b/src/ao_one_e_ints/NEED @@ -0,0 +1,2 @@ +ao_basis +pseudo diff --git a/src/ao_one_e_ints/README.rst b/src/ao_one_e_ints/README.rst new file mode 100644 index 00000000..bc8832c3 --- /dev/null +++ b/src/ao_one_e_ints/README.rst @@ -0,0 +1,14 @@ +================== +ao_one_e_integrals +================== + +All the one-electron integrals in the |AO| basis are here. + +The most important providers for usual quantum-chemistry calculation are: + +* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`) +* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`) +* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`) + + +Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`. diff --git a/src/ao_one_e_ints/ao_one_e_ints.irp.f b/src/ao_one_e_ints/ao_one_e_ints.irp.f new file mode 100644 index 00000000..1df7fd37 --- /dev/null +++ b/src/ao_one_e_ints/ao_one_e_ints.irp.f @@ -0,0 +1,29 @@ + BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)] +&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_num)] + implicit none + integer :: i,j,n,l + BEGIN_DOC + ! One-electron Hamiltonian in the |AO| basis. + END_DOC + + IF (read_ao_one_e_integrals) THEN + call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals) + ELSE + ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals + + IF (DO_PSEUDO) THEN + ao_one_e_integrals += ao_pseudo_integrals + ENDIF + ENDIF + + DO j = 1, ao_num + ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j) + ENDDO + + IF (write_ao_one_e_integrals) THEN + call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals) + print *, 'AO one-e integrals written to disk' + ENDIF + +END_PROVIDER + diff --git a/src/ao_one_e_ints/ao_ortho_canonical.irp.f b/src/ao_one_e_ints/ao_ortho_canonical.irp.f new file mode 100644 index 00000000..21deed41 --- /dev/null +++ b/src/ao_one_e_ints/ao_ortho_canonical.irp.f @@ -0,0 +1,169 @@ + BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)] +&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ] + implicit none + BEGIN_DOC +! Coefficients to go from cartesian to spherical coordinates in the current +! basis set + END_DOC + integer :: i + integer, external :: ao_power_index + integer :: ibegin,j,k + integer :: prev + prev = 0 + ao_cart_to_sphe_coef(:,:) = 0.d0 + ! Assume order provided by ao_power_index + i = 1 + ao_cart_to_sphe_num = 0 + do while (i <= ao_num) + select case ( ao_l(i) ) + case (0) + ao_cart_to_sphe_num += 1 + ao_cart_to_sphe_coef(i,ao_cart_to_sphe_num) = 1.d0 + i += 1 + BEGIN_TEMPLATE + case ($SHELL) + if (ao_power(i,1) == $SHELL) then + do k=1,size(cart_to_sphe_$SHELL,2) + do j=1,size(cart_to_sphe_$SHELL,1) + ao_cart_to_sphe_coef(i+j-1,ao_cart_to_sphe_num+k) = cart_to_sphe_$SHELL(j,k) + enddo + enddo + i += size(cart_to_sphe_$SHELL,1) + ao_cart_to_sphe_num += size(cart_to_sphe_$SHELL,2) + endif + SUBST [ SHELL ] + 1;; + 2;; + 3;; + 4;; + 5;; + 6;; + 7;; + 8;; + 9;; + END_TEMPLATE + case default + stop 'Error in ao_cart_to_sphe : angular momentum too high' + end select + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ] + implicit none + BEGIN_DOC + ! |AO| overlap matrix in the spherical basis set + END_DOC + double precision, allocatable :: S(:,:) + allocate (S(ao_cart_to_sphe_num,ao_num)) + + call dgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, 1.d0, & + ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), & + ao_overlap,size(ao_overlap,1), 0.d0, & + S, size(S,1)) + + call dgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, 1.d0, & + S, size(S,1), & + ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, & + ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1)) + + deallocate(S) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_num) ] + implicit none + BEGIN_DOC + ! Inverse of :c:data:`ao_cart_to_sphe_coef` + END_DOC + + call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),& + ao_num,ao_cart_to_sphe_num, & + ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1)) +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)] + implicit none + BEGIN_DOC +! ao_ortho_canonical_coef^(-1) + END_DOC + call get_inverse(ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),& + ao_num, ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1)) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num,ao_num)] +&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ] + implicit none + BEGIN_DOC +! matrix of the coefficients of the mos generated by the +! orthonormalization by the S^{-1/2} canonical transformation of the aos +! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital + END_DOC + integer :: i + ao_ortho_canonical_coef = 0.d0 + do i=1,ao_num + ao_ortho_canonical_coef(i,i) = 1.d0 + enddo + +!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) +!ao_ortho_canonical_num=ao_num +!return + + if (ao_cartesian) then + + ao_ortho_canonical_num = ao_num + call ortho_canonical(ao_overlap,size(ao_overlap,1), & + ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), & + ao_ortho_canonical_num) + + + else + + double precision, allocatable :: S(:,:) + + allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num)) + S = 0.d0 + do i=1,ao_cart_to_sphe_num + S(i,i) = 1.d0 + enddo + + ao_ortho_canonical_num = ao_cart_to_sphe_num + call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & + ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num) + + call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, & + ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), & + S, size(S,1), & + 0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1)) + + deallocate(S) + endif +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)] + implicit none + BEGIN_DOC +! overlap matrix of the ao_ortho_canonical. +! Expected to be the Identity + END_DOC + integer :: i,j,k,l + double precision :: c + do j=1, ao_ortho_canonical_num + do i=1, ao_ortho_canonical_num + ao_ortho_canonical_overlap(i,j) = 0.d0 + enddo + enddo + do j=1, ao_ortho_canonical_num + do k=1, ao_num + c = 0.d0 + do l=1, ao_num + c += ao_ortho_canonical_coef(l,j) * ao_overlap(l,k) + enddo + do i=1, ao_ortho_canonical_num + ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * c + enddo + enddo + enddo +END_PROVIDER diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f new file mode 100644 index 00000000..0339ca05 --- /dev/null +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -0,0 +1,229 @@ + BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num,ao_num) ] + implicit none + BEGIN_DOC +! Overlap between atomic basis functions: +! +! :math:`\int \chi_i(r) \chi_j(r) dr` + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta, c + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + ao_overlap = 0.d0 + ao_overlap_x = 0.d0 + ao_overlap_y = 0.d0 + ao_overlap_z = 0.d0 + if (read_ao_integrals_overlap) then + call ezfio_get_ao_one_e_ints_ao_integrals_overlap(ao_overlap(1:ao_num, 1:ao_num)) + print *, 'AO overlap integrals read from disk' + else + + dim1=100 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,c) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + beta = ao_expo_ordered_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) + c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i) + ao_overlap(i,j) += c * overlap + ao_overlap_x(i,j) += c * overlap_x + ao_overlap_y(i,j) += c * overlap_y + ao_overlap_z(i,j) += c * overlap_z + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + endif + if (write_ao_integrals_overlap) then + call ezfio_set_ao_one_e_ints_ao_integrals_overlap(ao_overlap(1:ao_num, 1:ao_num)) + print *, 'AO overlap integrals written to disk' + endif + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ] + implicit none + BEGIN_DOC +! Overlap between absolute values of atomic basis functions: +! +! :math:`\int |\chi_i(r)| |\chi_j(r)| dr` + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: lower_exp_val, dx + dim1=100 + lower_exp_val = 40.d0 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,dx) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_overlap_abs,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1,lower_exp_val) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + ao_overlap_abs(i,j)= 0.d0 + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + beta = ao_expo_ordered_transp(l,i) + call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1) + call overlap_x_abs(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),overlap_y,lower_exp_val,dx,dim1) + call overlap_x_abs(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),overlap_z,lower_exp_val,dx,dim1) + ao_overlap_abs(i,j) += abs(ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)) * overlap_x * overlap_y * overlap_z + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + +BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ] + implicit none + BEGIN_DOC +! Inverse of the overlap matrix + END_DOC + call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1)) +END_PROVIDER + +BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ] + + BEGIN_DOC +! :math:`X = S^{-1/2}` obtained by SVD + END_DOC + + implicit none + + integer :: num_linear_dependencies + integer :: LDA, LDC + double precision, allocatable :: U(:,:),Vt(:,:), D(:) + integer :: info, i, j, k + double precision, parameter :: threshold_overlap_AO_eigenvalues = 1.d-6 + + LDA = size(AO_overlap,1) + LDC = size(S_half_inv,1) + + allocate( & + U(LDC,AO_num), & + Vt(LDA,AO_num), & + D(AO_num)) + + call svd( & + AO_overlap,LDA, & + U,LDC, & + D, & + Vt,LDA, & + AO_num,AO_num) + + num_linear_dependencies = 0 + do i=1,AO_num + print*,D(i) + if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then + D(i) = 0.d0 + num_linear_dependencies += 1 + else + ASSERT (D(i) > 0.d0) + D(i) = 1.d0/sqrt(D(i)) + endif + do j=1,AO_num + S_half_inv(j,i) = 0.d0 + enddo + enddo + write(*,*) 'linear dependencies',num_linear_dependencies + + do k=1,AO_num + if(D(k) /= 0.d0) then + do j=1,AO_num + do i=1,AO_num + S_half_inv(i,j) = S_half_inv(i,j) + U(i,k)*D(k)*Vt(k,j) + enddo + enddo + endif + enddo + + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! :math:`S^{1/2}` + END_DOC + + integer :: i,j,k + double precision, allocatable :: U(:,:) + double precision, allocatable :: Vt(:,:) + double precision, allocatable :: D(:) + + allocate(U(ao_num,ao_num),Vt(ao_num,ao_num),D(ao_num)) + + call svd(ao_overlap,size(ao_overlap,1),U,size(U,1),D,Vt,size(Vt,1),ao_num,ao_num) + + do i=1,ao_num + D(i) = dsqrt(D(i)) + do j=1,ao_num + S_half(j,i) = 0.d0 + enddo + enddo + + do k=1,ao_num + do j=1,ao_num + do i=1,ao_num + S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j) + enddo + enddo + enddo + + deallocate(U,Vt,D) + +END_PROVIDER + diff --git a/src/ao_one_e_ints/kin_ao_ints.irp.f b/src/ao_one_e_ints/kin_ao_ints.irp.f new file mode 100644 index 00000000..8e981d77 --- /dev/null +++ b/src/ao_one_e_ints/kin_ao_ints.irp.f @@ -0,0 +1,148 @@ + BEGIN_PROVIDER [ double precision, ao_deriv2_x,(ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_deriv2_y,(ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_deriv2_z,(ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! Second derivative matrix elements in the |AO| basis. + ! + ! :math:`{\tt ao\_deriv2\_x} = + ! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` + ! + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_y, overlap_z + double precision :: overlap_x0, overlap_y0, overlap_z0 + double precision :: alpha, beta, c + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: d_a_2,d_2 + dim1=100 + + ! -- Dummy call to provide everything + A_center(:) = 0.d0 + B_center(:) = 1.d0 + alpha = 1.d0 + beta = .1d0 + power_A = 1 + power_B = 0 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1) + ! -- + + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, & + !$OMP overlap_x0,overlap_y0,overlap_z0) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + ao_deriv2_x(i,j)= 0.d0 + ao_deriv2_y(i,j)= 0.d0 + ao_deriv2_z(i,j)= 0.d0 + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + beta = ao_expo_ordered_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x0,overlap_y0,overlap_z0,overlap,dim1) + c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i) + + power_A(1) = power_A(1)-2 + if (power_A(1)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_a_2,overlap_y,overlap_z,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(1) = power_A(1)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_2,overlap_y,overlap_z,overlap,dim1) + power_A(1) = power_A(1)-2 + + double precision :: deriv_tmp + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 & + +power_A(1) * (power_A(1)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_y0*overlap_z0 + + ao_deriv2_x(i,j) += c*deriv_tmp + power_A(2) = power_A(2)-2 + if (power_A(2)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(2) = power_A(2)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_2,overlap_z,overlap,dim1) + power_A(2) = power_A(2)-2 + + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(2) +1.d0 ) * overlap_y0 & + +power_A(2) * (power_A(2)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_z0 + ao_deriv2_y(i,j) += c*deriv_tmp + + power_A(3) = power_A(3)-2 + if (power_A(3)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_a_2,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(3) = power_A(3)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_2,overlap,dim1) + power_A(3) = power_A(3)-2 + + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(3) +1.d0 ) * overlap_z0 & + +power_A(3) * (power_A(3)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_y0 + ao_deriv2_z(i,j) += c*deriv_tmp + + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)] + implicit none + BEGIN_DOC + ! Kinetic energy integrals in the |AO| basis. + ! + ! :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` + END_DOC + integer :: i,j,k,l + + if (read_ao_integrals_kinetic) then + call ezfio_get_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals) + print *, 'AO kinetic integrals read from disk' + else + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP PRIVATE(i,j) & + !$OMP SHARED(ao_num, ao_kinetic_integrals,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z) + do j = 1, ao_num + do i = 1, ao_num + ao_kinetic_integrals(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) ) + enddo + enddo + !$OMP END PARALLEL DO + endif + if (write_ao_integrals_kinetic) then + call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals) + print *, 'AO kinetic integrals written to disk' + endif +END_PROVIDER + diff --git a/src/ao_one_e_ints/pot_ao_erf_ints.irp.f b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f new file mode 100644 index 00000000..66637420 --- /dev/null +++ b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f @@ -0,0 +1,371 @@ +subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center) + implicit none + BEGIN_DOC + ! Subroutine that returns all integrals over $r$ of type + ! $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$ + END_DOC + double precision, intent(in) :: mu_in,C_center(3) + double precision, intent(out) :: integrals_ao(ao_num,ao_num) + double precision :: NAI_pol_mult_erf_ao + integer :: i,j,l,k,m + do k = 1, ao_num + do m = 1, ao_num + integrals_ao(m,k) = NAI_pol_mult_erf_ao(m,k,mu_in,C_center) + enddo + enddo +end + + +double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center) + implicit none + BEGIN_DOC + ! Computes the following integral : + ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$. + END_DOC + integer, intent(in) :: i_ao,j_ao + double precision, intent(in) :: mu_in, C_center(3) + integer :: i,j,num_A,num_B, power_A(3), power_B(3), n_pt_in + double precision :: A_center(3), B_center(3),integral, alpha,beta + double precision :: NAI_pol_mult_erf + num_A = ao_nucl(i_ao) + power_A(1:3)= ao_power(i_ao,1:3) + A_center(1:3) = nucl_coord(num_A,1:3) + num_B = ao_nucl(j_ao) + power_B(1:3)= ao_power(j_ao,1:3) + B_center(1:3) = nucl_coord(num_B,1:3) + n_pt_in = n_pt_max_integrals + NAI_pol_mult_erf_ao = 0.d0 + do i = 1, ao_prim_num(i_ao) + alpha = ao_expo_ordered_transp(i,i_ao) + do j = 1, ao_prim_num(j_ao) + beta = ao_expo_ordered_transp(j,j_ao) + integral = NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) + NAI_pol_mult_erf_ao += integral * ao_coef_normalized_ordered_transp(j,j_ao)*ao_coef_normalized_ordered_transp(i,i_ao) + enddo + enddo + +end + + + +double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) + BEGIN_DOC + ! Computes the following integral : + ! $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) + ! \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$. + END_DOC + + implicit none + integer, intent(in) :: n_pt_in + double precision,intent(in) :: C_center(3),A_center(3),B_center(3),alpha,beta,mu_in + integer, intent(in) :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt + double precision :: P_center(3) + + double precision :: d(0:n_pt_in),pouet,coeff,dist,const,pouet_2,factor + double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi + double precision :: V_e_n,const_factor,dist_integral,tmp + double precision :: accu,rint,p_inv,p,rho,p_inv_2 + integer :: n_pt_out,lmax + include 'utils/constants.include.F' + p = alpha + beta + p_inv = 1.d0/p + p_inv_2 = 0.5d0 * p_inv + rho = alpha * beta * p_inv + + dist = 0.d0 + dist_integral = 0.d0 + do i = 1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + dist += (A_center(i) - B_center(i))*(A_center(i) - B_center(i)) + dist_integral += (P_center(i) - C_center(i))*(P_center(i) - C_center(i)) + enddo + const_factor = dist*rho + if(const_factor > 80.d0)then + NAI_pol_mult_erf = 0.d0 + return + endif + double precision :: p_new + p_new = mu_in/dsqrt(p+ mu_in * mu_in) + factor = dexp(-const_factor) + coeff = dtwo_pi * factor * p_inv * p_new + lmax = 20 + + ! print*, "b" + do i = 0, n_pt_in + d(i) = 0.d0 + enddo + n_pt = 2 * ( (power_A(1) + power_B(1)) +(power_A(2) + power_B(2)) +(power_A(3) + power_B(3)) ) + const = p * dist_integral * p_new * p_new + if (n_pt == 0) then + pouet = rint(0,const) + NAI_pol_mult_erf = coeff * pouet + return + endif + + ! call give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) + p_new = p_new * p_new + call give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) + + + if(n_pt_out<0)then + NAI_pol_mult_erf = 0.d0 + return + endif + accu = 0.d0 + + ! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i + do i =0 ,n_pt_out,2 + accu += d(i) * rint(i/2,const) + enddo + NAI_pol_mult_erf = accu * coeff + +end + + +subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,& + power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) + BEGIN_DOC + ! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + ! + ! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + END_DOC + implicit none + integer, intent(in) :: n_pt_in + integer,intent(out) :: n_pt_out + double precision, intent(in) :: A_center(3), B_center(3),C_center(3),p,p_inv,p_inv_2,p_new,P_center(3) + double precision, intent(in) :: alpha,beta,mu_in + integer, intent(in) :: power_A(3), power_B(3) + integer :: a_x,b_x,a_y,b_y,a_z,b_z + double precision :: d(0:n_pt_in) + double precision :: d1(0:n_pt_in) + double precision :: d2(0:n_pt_in) + double precision :: d3(0:n_pt_in) + double precision :: accu + accu = 0.d0 + ASSERT (n_pt_in > 1) + + double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2) + R1x(0) = (P_center(1) - A_center(1)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(1) - C_center(1))* p_new + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(1) - B_center(1)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(1) - C_center(1))* p_new + !R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R2x(0) = p_inv_2 + R2x(1) = 0.d0 + R2x(2) = -p_inv_2* p_new + !R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + do i = 0,n_pt_in + d1(i) = 0.d0 + enddo + do i = 0,n_pt_in + d2(i) = 0.d0 + enddo + do i = 0,n_pt_in + d3(i) = 0.d0 + enddo + integer :: n_pt1,n_pt2,n_pt3,dim,i + n_pt1 = n_pt_in + n_pt2 = n_pt_in + n_pt3 = n_pt_in + a_x = power_A(1) + b_x = power_B(1) + call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in) + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + R1x(0) = (P_center(2) - A_center(2)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(2) - C_center(2))* p_new + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(2) - B_center(2)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(2) - C_center(2))* p_new + !R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + a_y = power_A(2) + b_y = power_B(2) + call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in) + if(n_pt2<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + + R1x(0) = (P_center(3) - A_center(3)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(3) - C_center(3))* p_new + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(3) - B_center(3)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(3) - C_center(3))* p_new + !R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2 + a_z = power_A(3) + b_z = power_B(3) + + call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in) + if(n_pt3<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + integer :: n_pt_tmp + n_pt_tmp = 0 + call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp) + do i = 0,n_pt_tmp + d1(i) = 0.d0 + enddo + n_pt_out = 0 + call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out) + do i = 0, n_pt_out + d(i) = d1(i) + enddo + +end + + + + +subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,& + power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) + BEGIN_DOC + ! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + ! + ! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + END_DOC + implicit none + integer, intent(in) :: n_pt_in + integer,intent(out) :: n_pt_out + double precision, intent(in) :: A_center(3), B_center(3),C_center(3) + double precision, intent(in) :: alpha,beta,mu_in + integer, intent(in) :: power_A(3), power_B(3) + integer :: a_x,b_x,a_y,b_y,a_z,b_z + double precision :: d(0:n_pt_in) + double precision :: d1(0:n_pt_in) + double precision :: d2(0:n_pt_in) + double precision :: d3(0:n_pt_in) + double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2 + double precision :: p,P_center(3),rho,p_inv,p_inv_2 + accu = 0.d0 + !COMPTEUR irp_rdtsc1 = irp_rdtsc() + ASSERT (n_pt_in > 1) + p = alpha+beta + p_inv = 1.d0/p + p_inv_2 = 0.5d0/p + do i =1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + enddo + + double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2) + R1x(0) = (P_center(1) - A_center(1)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in) + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(1) - B_center(1)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in) + !R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R2x(0) = p_inv_2 + R2x(1) = 0.d0 + R2x(2) = -p_inv_2* mu_in**2 / (p+mu_in*mu_in) + !R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + do i = 0,n_pt_in + d1(i) = 0.d0 + enddo + do i = 0,n_pt_in + d2(i) = 0.d0 + enddo + do i = 0,n_pt_in + d3(i) = 0.d0 + enddo + integer :: n_pt1,n_pt2,n_pt3,dim,i + n_pt1 = n_pt_in + n_pt2 = n_pt_in + n_pt3 = n_pt_in + a_x = power_A(1) + b_x = power_B(1) + call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in) + ! print*,'passed the first I_x1' + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + R1x(0) = (P_center(2) - A_center(2)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in) + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(2) - B_center(2)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in) + !R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + a_y = power_A(2) + b_y = power_B(2) + call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in) + ! print*,'passed the second I_x1' + if(n_pt2<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + + R1x(0) = (P_center(3) - A_center(3)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in) + ! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2 + R1xp(0) = (P_center(3) - B_center(3)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in) + !R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2 + a_z = power_A(3) + b_z = power_B(3) + + ! print*,'a_z = ',a_z + ! print*,'b_z = ',b_z + call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in) + ! print*,'passed the third I_x1' + if(n_pt3<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + integer :: n_pt_tmp + n_pt_tmp = 0 + call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp) + do i = 0,n_pt_tmp + d1(i) = 0.d0 + enddo + n_pt_out = 0 + call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out) + do i = 0, n_pt_out + d(i) = d1(i) + enddo + +end + diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f new file mode 100644 index 00000000..bb23f3b1 --- /dev/null +++ b/src/ao_one_e_ints/pot_ao_ints.irp.f @@ -0,0 +1,604 @@ +BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] + BEGIN_DOC + ! Nucleus-electron interaction, in the |AO| basis set. + ! + ! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` + END_DOC + implicit none + double precision :: alpha, beta, gama, delta + integer :: num_A,num_B + double precision :: A_center(3),B_center(3),C_center(3) + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt_in,m + double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult + + if (read_ao_integrals_e_n) then + call ezfio_get_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e) + print *, 'AO N-e integrals read from disk' + else + + ao_integrals_n_e = 0.d0 + + ! _ + ! /| / |_) + ! | / | \ + ! + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& + !$OMP num_A,num_B,Z,c,n_pt_in) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& + !$OMP n_pt_max_integrals,ao_integrals_n_e,nucl_num,nucl_charge) + + n_pt_in = n_pt_max_integrals + + !$OMP DO SCHEDULE (dynamic) + + do j = 1, ao_num + num_A = ao_nucl(j) + power_A(1:3)= ao_power(j,1:3) + A_center(1:3) = nucl_coord(num_A,1:3) + + do i = 1, ao_num + + num_B = ao_nucl(i) + power_B(1:3)= ao_power(i,1:3) + B_center(1:3) = nucl_coord(num_B,1:3) + + do l=1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(l,j) + + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + + double precision :: c + c = 0.d0 + + do k = 1, nucl_num + double precision :: Z + Z = nucl_charge(k) + + C_center(1:3) = nucl_coord(k,1:3) + + c = c - Z * NAI_pol_mult(A_center,B_center, & + power_A,power_B,alpha,beta,C_center,n_pt_in) + + enddo + ao_integrals_n_e(i,j) = ao_integrals_n_e(i,j) & + + ao_coef_normalized_ordered_transp(l,j) & + * ao_coef_normalized_ordered_transp(m,i) * c + enddo + enddo + enddo + enddo + + !$OMP END DO + !$OMP END PARALLEL + endif + if (write_ao_integrals_e_n) then + call ezfio_set_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e) + print *, 'AO N-e integrals written to disk' + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)] + BEGIN_DOC +! Nucleus-electron interaction in the |AO| basis set, per atom A. +! +! :math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle` + END_DOC + implicit none + double precision :: alpha, beta, gama, delta + integer :: i_c,num_A,num_B + double precision :: A_center(3),B_center(3),C_center(3) + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt_in,m + double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult + + ao_integrals_n_e_per_atom = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B,& + !$OMP num_A,num_B,c,n_pt_in,C_center) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& + !$OMP n_pt_max_integrals,ao_integrals_n_e_per_atom,nucl_num) + n_pt_in = n_pt_max_integrals + !$OMP DO SCHEDULE (dynamic) + + double precision :: c + do j = 1, ao_num + power_A(1)= ao_power(j,1) + power_A(2)= ao_power(j,2) + power_A(3)= ao_power(j,3) + num_A = ao_nucl(j) + A_center(1) = nucl_coord(num_A,1) + A_center(2) = nucl_coord(num_A,2) + A_center(3) = nucl_coord(num_A,3) + do k = 1, nucl_num + C_center(1) = nucl_coord(k,1) + C_center(2) = nucl_coord(k,2) + C_center(3) = nucl_coord(k,3) + do i = 1, ao_num + power_B(1)= ao_power(i,1) + power_B(2)= ao_power(i,2) + power_B(3)= ao_power(i,3) + num_B = ao_nucl(i) + B_center(1) = nucl_coord(num_B,1) + B_center(2) = nucl_coord(num_B,2) + B_center(3) = nucl_coord(num_B,3) + c = 0.d0 + do l=1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(l,j) + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + c = c + NAI_pol_mult(A_center,B_center,power_A,power_B, & + alpha,beta,C_center,n_pt_in) & + * ao_coef_normalized_ordered_transp(l,j) & + * ao_coef_normalized_ordered_transp(m,i) + enddo + enddo + ao_integrals_n_e_per_atom(i,j,k) = -c + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + +END_PROVIDER + + + +double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) + BEGIN_DOC +! Computes the electron-nucleus attraction with two primitves. +! +! :math:`\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle` + END_DOC + + implicit none + integer, intent(in) :: n_pt_in + double precision,intent(in) :: C_center(3),A_center(3),B_center(3),alpha,beta + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt + double precision :: P_center(3) + double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor + double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi + double precision :: V_e_n,const_factor,dist_integral,tmp + double precision :: accu,epsilo,rint + integer :: n_pt_out,lmax + include 'utils/constants.include.F' + if ( (A_center(1)/=B_center(1)).or. & + (A_center(2)/=B_center(2)).or. & + (A_center(3)/=B_center(3)).or. & + (A_center(1)/=C_center(1)).or. & + (A_center(2)/=C_center(2)).or. & + (A_center(3)/=C_center(3))) then + continue + else + NAI_pol_mult = V_e_n(power_A(1),power_A(2),power_A(3), & + power_B(1),power_B(2),power_B(3),alpha,beta) + return + endif + p = alpha + beta + p_inv = 1.d0/p + rho = alpha * beta * p_inv + dist = 0.d0 + dist_integral = 0.d0 + do i = 1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + dist += (A_center(i) - B_center(i))*(A_center(i) - B_center(i)) + dist_integral += (P_center(i) - C_center(i))*(P_center(i) - C_center(i)) + enddo + const_factor = dist*rho + const = p * dist_integral + if(const_factor > 80.d0)then + NAI_pol_mult = 0.d0 + return + endif + factor = dexp(-const_factor) + coeff = dtwo_pi * factor * p_inv + lmax = 20 + + ! print*, "b" + do i = 0, n_pt_in + d(i) = 0.d0 + enddo + n_pt = 2 * ( (power_A(1) + power_B(1)) +(power_A(2) + power_B(2)) +(power_A(3) + power_B(3)) ) + if (n_pt == 0) then + epsilo = 1.d0 + pouet = rint(0,const) + NAI_pol_mult = coeff * pouet + return + endif + + call give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) + + + if(n_pt_out<0)then + NAI_pol_mult = 0.d0 + return + endif + accu = 0.d0 + + ! 1/r1 standard attraction integral + epsilo = 1.d0 + ! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i + do i =0 ,n_pt_out,2 + accu += d(i) * rint(i/2,const) + enddo + NAI_pol_mult = accu * coeff + +end + + +subroutine give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) + implicit none + BEGIN_DOC + ! Returns the explicit polynomial in terms of the "t" variable of the following + ! + ! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. + END_DOC + integer, intent(in) :: n_pt_in + integer,intent(out) :: n_pt_out + double precision, intent(in) :: A_center(3), B_center(3),C_center(3) + double precision, intent(in) :: alpha,beta + integer, intent(in) :: power_A(3), power_B(3) + integer :: a_x,b_x,a_y,b_y,a_z,b_z + double precision :: d(0:n_pt_in) + double precision :: d1(0:n_pt_in) + double precision :: d2(0:n_pt_in) + double precision :: d3(0:n_pt_in) + double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2 + double precision :: p,P_center(3),rho,p_inv,p_inv_2 + + accu = 0.d0 + + ASSERT (n_pt_in > 1) + p = alpha+beta + p_inv = 1.d0/p + p_inv_2 = 0.5d0/p + do i =1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + enddo + + double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2) + R1x(0) = (P_center(1) - A_center(1)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(1) - C_center(1)) + + R1xp(0) = (P_center(1) - B_center(1)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(1) - C_center(1)) + + R2x(0) = p_inv_2 + R2x(1) = 0.d0 + R2x(2) = -p_inv_2 + + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + do i = 0,n_pt_in + d1(i) = 0.d0 + enddo + do i = 0,n_pt_in + d2(i) = 0.d0 + enddo + do i = 0,n_pt_in + d3(i) = 0.d0 + enddo + integer :: n_pt1,n_pt2,n_pt3,dim,i + n_pt1 = n_pt_in + n_pt2 = n_pt_in + n_pt3 = n_pt_in + a_x = power_A(1) + b_x = power_B(1) + call I_x1_pol_mult_one_e(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in) + + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + R1x(0) = (P_center(2) - A_center(2)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(2) - C_center(2)) + + R1xp(0) = (P_center(2) - B_center(2)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(2) - C_center(2)) + + a_y = power_A(2) + b_y = power_B(2) + call I_x1_pol_mult_one_e(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in) + + if(n_pt2<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + + R1x(0) = (P_center(3) - A_center(3)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(3) - C_center(3)) + + R1xp(0) = (P_center(3) - B_center(3)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(3) - C_center(3)) + + a_z = power_A(3) + b_z = power_B(3) + + call I_x1_pol_mult_one_e(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in) + + if(n_pt3<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + integer :: n_pt_tmp + n_pt_tmp = 0 + call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp) + do i = 0,n_pt_tmp + d1(i) = 0.d0 + enddo + n_pt_out = 0 + call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out) + do i = 0, n_pt_out + d(i) = d1(i) + enddo + +end + + +recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) + implicit none + BEGIN_DOC +! Recursive routine involved in the electron-nucleus potential + END_DOC + integer , intent(in) :: n_pt_in + double precision,intent(inout) :: d(0:n_pt_in) + integer,intent(inout) :: nd + integer, intent(in) :: a,c + double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) + include 'utils/constants.include.F' + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + integer :: nx, ix,dim,iy,ny + dim = n_pt_in + ! print*,'a,c = ',a,c + ! print*,'nd_in = ',nd + + if( (a==0) .and. (c==0))then + nd = 0 + d(0) = 1.d0 + return + elseif( (c<0).or.(nd<0) )then + nd = -1 + return + else if ((a==0).and.(c.ne.0)) then + call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,n_pt_in) + else if (a==1) then + nx = nd + do ix=0,n_pt_in + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult_one_e(c-1,R1x,R1xp,R2x,X,nx,n_pt_in) + do ix=0,nx + X(ix) *= dble(c) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + ny=0 + call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,Y,ny,n_pt_in) + call multiply_poly(Y,ny,R1x,2,d,nd) + else + do ix=0,n_pt_in + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + nx = 0 + call I_x1_pol_mult_one_e(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in) + do ix=0,nx + X(ix) *= dble(a-1) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + + nx = nd + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + call I_x1_pol_mult_one_e(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in) + do ix=0,nx + X(ix) *= dble(c) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + ny=0 + call I_x1_pol_mult_one_e(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in) + call multiply_poly(Y,ny,R1x,2,d,nd) + endif +end + +recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim) + implicit none + BEGIN_DOC +! Recursive routine involved in the electron-nucleus potential + END_DOC + integer , intent(in) :: dim + include 'utils/constants.include.F' + double precision :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) + integer :: i + + if(c==0) then + nd = 0 + d(0) = 1.d0 + return + elseif ((nd<0).or.(c<0))then + nd = -1 + return + else + integer :: nx, ix,ny + double precision :: X(0:max_dim),Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + do ix=0,dim + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + nx = 0 + call I_x1_pol_mult_one_e(0,c-2,R1x,R1xp,R2x,X,nx,dim) + do ix=0,nx + X(ix) *= dble(c-1) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + ny = 0 + do ix=0,dim + Y(ix) = 0.d0 + enddo + + call I_x1_pol_mult_one_e(0,c-1,R1x,R1xp,R2x,Y,ny,dim) + if(ny.ge.0)then + call multiply_poly(Y,ny,R1xp,2,d,nd) + endif + endif +end + +double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) + implicit none + BEGIN_DOC +! Primitve nuclear attraction between the two primitves centered on the same atom. +! +! $p_1 = x^{a_x} y^{a_y} z^{a_z} \exp(-\alpha r^2)$ +! +! $p_2 = x^{b_x} y^{b_y} z^{b_z} \exp(-\beta r^2)$ + END_DOC + integer :: a_x,a_y,a_z,b_x,b_y,b_z + double precision :: alpha,beta + double precision :: V_r, V_phi, V_theta + if(iand((a_x+b_x),1)==1.or.iand(a_y+b_y,1)==1.or.iand((a_z+b_z),1)==1)then + V_e_n = 0.d0 + else + V_e_n = V_r(a_x+b_x+a_y+b_y+a_z+b_z+1,alpha+beta) & + * V_phi(a_x+b_x,a_y+b_y) & + * V_theta(a_z+b_z,a_x+b_x+a_y+b_y+1) + endif + +end + + +double precision function int_gaus_pol(alpha,n) + implicit none + BEGIN_DOC +! Computes the integral: +! +! $\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx$. + END_DOC + double precision :: alpha + integer :: n + double precision :: dble_fact + include 'utils/constants.include.F' + + int_gaus_pol = 0.d0 + if(iand(n,1).eq.0)then + int_gaus_pol = dsqrt(alpha/pi) + double precision :: two_alpha + two_alpha = alpha+alpha + integer :: i + do i=1,n,2 + int_gaus_pol = int_gaus_pol * two_alpha + enddo + int_gaus_pol = dble_fact(n -1) / int_gaus_pol + endif + +end + +double precision function V_r(n,alpha) + implicit none + BEGIN_DOC + ! Computes the radial part of the nuclear attraction integral: + ! + ! $\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr$ + ! + END_DOC + double precision :: alpha, fact + integer :: n + include 'utils/constants.include.F' + if(iand(n,1).eq.1)then + V_r = 0.5d0 * fact(shiftr(n,1)) / (alpha ** (shiftr(n,1) + 1)) + else + V_r = sqpi * fact(n) / fact(shiftr(n,1)) * (0.5d0/sqrt(alpha)) ** (n+1) + endif +end + + +double precision function V_phi(n,m) + implicit none + BEGIN_DOC + ! Computes the angular $\phi$ part of the nuclear attraction integral: + ! + ! $\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi$. + END_DOC + integer :: n,m, i + double precision :: prod, Wallis + prod = 1.d0 + do i = 0,shiftr(n,1)-1 + prod = prod/ (1.d0 + dfloat(m+1)/dfloat(n-i-i-1)) + enddo + V_phi = 4.d0 * prod * Wallis(m) +end + + +double precision function V_theta(n,m) + implicit none + BEGIN_DOC + ! Computes the angular $\theta$ part of the nuclear attraction integral: + ! + ! $\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta$ + END_DOC + integer :: n,m,i + double precision :: Wallis, prod + include 'utils/constants.include.F' + V_theta = 0.d0 + prod = 1.d0 + do i = 0,shiftr(n,1)-1 + prod = prod / (1.d0 + dfloat(m+1)/dfloat(n-i-i-1)) + enddo + V_theta = (prod+prod) * Wallis(m) +end + + +double precision function Wallis(n) + implicit none + BEGIN_DOC + ! Wallis integral: + ! + ! $\int_{0}^{\pi} \cos(\theta)^n d\theta$. + END_DOC + double precision :: fact + integer :: n,p + include 'utils/constants.include.F' + if(iand(n,1).eq.0)then + Wallis = fact(shiftr(n,1)) + Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis) + else + p = shiftr(n,1) + Wallis = fact(p) + Wallis = dble(ibset(0_8,p+p)) * Wallis*Wallis / fact(p+p+1) + endif + +end + + diff --git a/src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f b/src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f new file mode 100644 index 00000000..988bbe0a --- /dev/null +++ b/src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f @@ -0,0 +1,267 @@ +BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)] + implicit none + BEGIN_DOC + ! Pseudo-potential integrals in the |AO| basis set. + END_DOC + + if (read_ao_integrals_pseudo) then + call ezfio_get_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals) + print *, 'AO pseudopotential integrals read from disk' + else + + ao_pseudo_integrals = 0.d0 + if (do_pseudo) then + if (pseudo_klocmax > 0) then + ao_pseudo_integrals += ao_pseudo_integrals_local + endif + if (pseudo_kmax > 0) then + ao_pseudo_integrals += ao_pseudo_integrals_non_local + endif + endif + endif + + if (write_ao_integrals_pseudo) then + call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals) + print *, 'AO pseudopotential integrals written to disk' + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)] + implicit none + BEGIN_DOC + ! Local pseudo-potential + END_DOC + include 'utils/constants.include.F' + double precision :: alpha, beta, gama, delta + integer :: num_A,num_B + double precision :: A_center(3),B_center(3),C_center(3) + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt_in,m + double precision :: Vloc, Vpseudo + + double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 + integer :: thread_num + integer :: omp_get_thread_num + + ao_pseudo_integrals_local = 0.d0 + + print*, 'Providing the nuclear electron pseudo integrals (local)' + + call wall_time(wall_1) + call cpu_time(cpu_1) + + + thread_num = 0 + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& + !$OMP num_A,num_B,Z,c,n_pt_in, & + !$OMP wall_0,wall_2,thread_num) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& + !$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, & + !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,& + !$OMP wall_1) + + !$ thread_num = omp_get_thread_num() + + wall_0 = wall_1 + !$OMP DO SCHEDULE (guided) + + do j = 1, ao_num + + num_A = ao_nucl(j) + power_A(1:3)= ao_power(j,1:3) + A_center(1:3) = nucl_coord(num_A,1:3) + + do i = 1, ao_num + + num_B = ao_nucl(i) + power_B(1:3)= ao_power(i,1:3) + B_center(1:3) = nucl_coord(num_B,1:3) + + do l=1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(l,j) + + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + double precision :: c + c = 0.d0 + + if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& + < thresh) then + cycle + endif + do k = 1, nucl_num + double precision :: Z + Z = nucl_charge(k) + + C_center(1:3) = nucl_coord(k,1:3) + + c = c + Vloc(pseudo_klocmax, & + pseudo_v_k_transp (1,k), & + pseudo_n_k_transp (1,k), & + pseudo_dz_k_transp(1,k), & + A_center,power_A,alpha,B_center,power_B,beta,C_center) + + enddo + ao_pseudo_integrals_local(i,j) = ao_pseudo_integrals_local(i,j) +& + ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(j)/float(ao_num), '% in ', & + wall_2-wall_1, 's' + endif + endif + enddo + + !$OMP END DO + !$OMP END PARALLEL + + END_PROVIDER + + + BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)] + implicit none + BEGIN_DOC + ! Non-local pseudo-potential + END_DOC + include 'utils/constants.include.F' + double precision :: alpha, beta, gama, delta + integer :: num_A,num_B + double precision :: A_center(3),B_center(3),C_center(3) + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt_in,m + double precision :: Vloc, Vpseudo + integer :: omp_get_thread_num + + double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 + integer :: thread_num + + ao_pseudo_integrals_non_local = 0.d0 + + print*, 'Providing the nuclear electron pseudo integrals (non-local)' + + call wall_time(wall_1) + call cpu_time(cpu_1) + thread_num = 0 + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& + !$OMP num_A,num_B,Z,c,n_pt_in, & + !$OMP wall_0,wall_2,thread_num) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& + !$OMP ao_pseudo_integrals_non_local,nucl_num,nucl_charge,& + !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,& + !$OMP wall_1) + + !$ thread_num = omp_get_thread_num() + + wall_0 = wall_1 + !$OMP DO SCHEDULE (guided) +! + do j = 1, ao_num + + num_A = ao_nucl(j) + power_A(1:3)= ao_power(j,1:3) + A_center(1:3) = nucl_coord(num_A,1:3) + + do i = 1, ao_num + + num_B = ao_nucl(i) + power_B(1:3)= ao_power(i,1:3) + B_center(1:3) = nucl_coord(num_B,1:3) + + do l=1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(l,j) + + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + double precision :: c + c = 0.d0 + + if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& + < thresh) then + cycle + endif + + do k = 1, nucl_num + double precision :: Z + Z = nucl_charge(k) + + C_center(1:3) = nucl_coord(k,1:3) + + c = c + Vpseudo(pseudo_lmax,pseudo_kmax, & + pseudo_v_kl_transp(1,0,k), & + pseudo_n_kl_transp(1,0,k), & + pseudo_dz_kl_transp(1,0,k), & + A_center,power_A,alpha,B_center,power_B,beta,C_center) + enddo + ao_pseudo_integrals_non_local(i,j) = ao_pseudo_integrals_non_local(i,j) +& + ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(j)/float(ao_num), '% in ', & + wall_2-wall_1, 's' + endif + endif + enddo + + !$OMP END DO + + !$OMP END PARALLEL + + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ] +&BEGIN_PROVIDER [ integer , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ] +&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)] + implicit none + BEGIN_DOC + ! Transposed arrays for pseudopotentials + END_DOC + + integer :: i,j + do j=1,nucl_num + do i=1,pseudo_klocmax + pseudo_v_k_transp (i,j) = pseudo_v_k (j,i) + pseudo_n_k_transp (i,j) = pseudo_n_k (j,i) + pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i) + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ] +&BEGIN_PROVIDER [ integer , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ] +&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)] + implicit none + BEGIN_DOC + ! Transposed arrays for pseudopotentials + END_DOC + + integer :: i,j,l + do j=1,nucl_num + do l=0,pseudo_lmax + do i=1,pseudo_kmax + pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l) + pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l) + pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l) + enddo + enddo + enddo +END_PROVIDER + diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 new file mode 100644 index 00000000..563705dd --- /dev/null +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -0,0 +1,2172 @@ +!! INFO : You can display equations using : http://www.codecogs.com/latex/eqneditor.php + +!! +!! {\tt Vps}(C) = \langle \Phi_A|{\tt Vloc}(C)+{\tt Vpp}(C)| \Phi_B \rangle +!! +!! with : +!! +!! {\tt Vloc}(C)=\sum_{k=1}^{\tt klocmax} v_k r_C^{n_k} \exp(-dz_k r_C^2) \\ +!! +!! {\tt Vpp}(C)=\sum_{l=0}^{\tt lmax}\left( \sum_{k=1}^{\tt kmax} v_{kl} +!! r_C^{n_{kl}} \exp(-dz_{kl} r_C)^2 \right) |l\rangle \langle l| +!! +double precision function Vps & +(a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl) +implicit none +integer n_a(3),n_b(3) +double precision g_a,g_b,a(3),b(3),c(3) +integer lmax,kmax,n_kl(kmax,0:lmax) +double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) +integer klocmax,n_k(klocmax) +double precision v_k(klocmax),dz_k(klocmax) +double precision Vloc,Vpseudo + +Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) & + +Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c) +end +!! +!! Vps_num: brute force numerical evaluation of the same matrix element Vps +!! +double precision function Vps_num & +(npts,rmax,a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl) +implicit none +integer n_a(3),n_b(3) +double precision g_a,g_b,a(3),b(3),c(3),rmax +integer lmax,kmax,n_kl(kmax,0:lmax) +double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) +integer klocmax,n_k(klocmax) +double precision v_k(klocmax),dz_k(klocmax) +double precision Vloc_num,Vpseudo_num,v1,v2 +integer npts,nptsgrid +nptsgrid=50 +call initpseudos(nptsgrid) +v1=Vloc_num(npts,rmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) +v2=Vpseudo_num(nptsgrid,rmax,lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c) +Vps_num=v1+v2 +end + +double precision function Vloc_num(npts_over,xmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) +implicit none +integer klocmax +double precision v_k(klocmax),dz_k(klocmax) +integer n_k(klocmax) +integer npts_over,ix,iy,iz +double precision xmax,dx,x,y,z +double precision a(3),b(3),c(3),term,r,orb_phi,g_a,g_b,ac(3),bc(3) +integer n_a(3),n_b(3),k,l +do l=1,3 + ac(l)=a(l)-c(l) + bc(l)=b(l)-c(l) +enddo +dx=2.d0*xmax/npts_over +Vloc_num=0.d0 +do ix=1,npts_over +do iy=1,npts_over +do iz=1,npts_over + x=-xmax+dx*ix+dx/2.d0 + y=-xmax+dx*iy+dx/2.d0 + z=-xmax+dx*iz+dx/2.d0 + term=orb_phi(x,y,z,n_a,ac,g_a)*orb_phi(x,y,z,n_b,bc,g_b) + r=dsqrt(x**2+y**2+z**2) + do k=1,klocmax + Vloc_num=Vloc_num+dx**3*v_k(k)*r**n_k(k)*dexp(-dz_k(k)*r**2)*term + enddo +enddo +enddo +enddo +end + +double precision function orb_phi(x,y,z,npower,center,gamma) +implicit none +integer npower(3) +double precision x,y,z,r2,gamma,center(3) +r2=(x-center(1))**2+(y-center(2))**2+(z-center(3))**2 +orb_phi=(x-center(1))**npower(1)*(y-center(2))**npower(2)*(z-center(3))**npower(3) +orb_phi=orb_phi*dexp(-gamma*r2) +end + +!! Real spherical harmonics Ylm + +! factor = ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 +! Y_lm(theta,phi) = +! m > 0 factor* P_l^|m|(cos(theta)) cos (|m| phi) +! m = 0 1/sqrt(2) *factor* P_l^0(cos(theta)) +! m < 0 factor* P_l^|m|(cos(theta)) sin (|m| phi) +! +! x=cos(theta) + + double precision function ylm_real(l,m,x,phi) + implicit double precision (a-h,o-z) + DIMENSION PM(0:100,0:100) + MM=100 + pi=dacos(-1.d0) + fourpi=4.d0*pi + iabs_m=iabs(m) + if(iabs_m.gt.l)stop 'm must be between -l and l' + factor= dsqrt( ((l+l+1)*fact(l-iabs_m))/(fourpi*fact(l+iabs_m)) ) + if(dabs(x).gt.1.d0)then + print*,'pb. in ylm_no' + print*,'x=',x + stop + endif + call LPMN(MM,l,l,X,PM) + plm=PM(iabs_m,l) + coef=factor*plm + if(m.gt.0)ylm_real=dsqrt(2.d0)*coef*dcos(iabs_m*phi) + if(m.eq.0)ylm_real=coef + if(m.lt.0)ylm_real=dsqrt(2.d0)*coef*dsin(iabs_m*phi) + + if(l.eq.0)ylm_real=dsqrt(1.d0/fourpi) + + xchap=dsqrt(1.d0-x**2)*dcos(phi) + ychap=dsqrt(1.d0-x**2)*dsin(phi) + zchap=x + if(l.eq.1.and.m.eq.1)ylm_real=dsqrt(3.d0/fourpi)*xchap + if(l.eq.1.and.m.eq.0)ylm_real=dsqrt(3.d0/fourpi)*zchap + if(l.eq.1.and.m.eq.-1)ylm_real=dsqrt(3.d0/fourpi)*ychap + + if(l.eq.2.and.m.eq.2)ylm_real=dsqrt(15.d0/16.d0/pi)*(xchap*xchap-ychap*ychap) + if(l.eq.2.and.m.eq.1)ylm_real=dsqrt(15.d0/fourpi)*xchap*zchap + if(l.eq.2.and.m.eq.0)ylm_real=dsqrt(5.d0/16.d0/pi)*(2.d0*zchap*zchap-xchap*xchap-ychap*ychap) + if(l.eq.2.and.m.eq.-1)ylm_real=dsqrt(15.d0/fourpi)*ychap*zchap + if(l.eq.2.and.m.eq.-2)ylm_real=dsqrt(15.d0/fourpi)*xchap*ychap + + if(l.gt.2)stop 'l > 2 not coded!' + + end +! _ +! | | +! __ __ _ __ ___ ___ _ _ __| | ___ +! \ \ / / | '_ \/ __|/ _ \ | | |/ _` |/ _ \ +! \ V / | |_) \__ \ __/ |_| | (_| | (_) | +! \_/ | .__/|___/\___|\__,_|\____|\___/ +! | | +! |_| + +!! Routine Vpseudo is based on formumla (66) +!! of Kahn Baybutt TRuhlar J.Chem.Phys. vol.65 3826 (1976): +!! +!! Vpseudo= (4pi)**2* \sum_{l=0}^lmax \sum_{m=-l}^{l} +!! \sum{lambda=0}^{l+nA} \sum_{mu=-lambda}^{lambda} +!! \sum{k1=0}^{nAx} \sum{k2=0}^{nAy} \sum{k3=0}^{nAz} +!! binom(nAx,k1)*binom(nAy,k2)*binom(nAz,k3)* Y_{lambda mu}(AC_unit) +!! *CAx**(nAx-k1)*CAy**(nAy-k2)*CAz**(nAz-k3)* +!! bigI(lambda,mu,l,m,k1,k2,k3) +!! \sum{lambdap=0}^{l+nB} \sum_{mup=-lambdap}^{lambdap} +!! \sum{k1p=0}^{nBx} \sum{k2p=0}^{nBy} \sum{k3p=0}^{nBz} +!! binom(nBx,k1p)*binom(nBy,k2p)*binom(nBz,k3p)* Y_{lambdap mup}(BC_unit) +!! *CBx**(nBx-k1p)*CBy**(nBy-k2p)*CBz**(nBz-k3p)* +!! bigI(lambdap,mup,l,m,k1p,k2p,k3p)* +!! \sum_{k=1}^{kmax} v_kl(k,l)* +!! bigR(lambda,lambdap,k1+k2+k3+k1p+k2p+k3p+n_kl(k,l),g_a,g_b,AC,BC,dz_kl(k,l)) +!! +!! nA=nAx+nAy+nAz +!! nB=nBx+nBy+nBz +!! AC=|A-C| +!! AC_x= A_x-C_x, etc. +!! BC=|B-C| +!! AC_unit= vect(AC)/AC +!! BC_unit= vect(BC)/BC +!! bigI(lambda,mu,l,m,k1,k2,k3)= +!! \int dOmega Y_{lambda mu}(Omega) xchap^k1 ychap^k2 zchap^k3 Y_{l m}(Omega) +!! +!! bigR(lambda,lambdap,N,g_a,g_b,gamm_k,AC,BC) +!! = exp(-g_a* AC**2 -g_b* BC**2) * int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal) +!! /int dx x^{ktot} exp(-g_k)*x**2) M_lambda(2 g_k D x) + +double precision function Vpseudo & +(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c) +implicit none + +! ___ +! | ._ ._ _|_ +! _|_ | | |_) |_| |_ +! | +double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3) +integer, intent(in) :: lmax,kmax,n_kl(kmax,0:lmax) +integer, intent(in) :: n_a(3),n_b(3) +double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) + +! +! | _ _ _. | +! |_ (_) (_ (_| | +! + +double precision :: fourpi,f,prod,prodp,binom_func,accu,bigR,bigI,ylm +double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big +double precision :: areal,freal,breal,t1,t2,int_prod_bessel +double precision :: arg + +integer :: ntot,ntotA,m,mu,mup,k1,k2,k3,ntotB,k1p,k2p,k3p,lambda,lambdap,ktot +integer :: l,k, nkl_max + +! _ +! |_) o _ _. ._ ._ _. +! |_) | (_| (_| | | (_| \/ +! _| / + +double precision, allocatable :: array_coefs_A(:,:) +double precision, allocatable :: array_coefs_B(:,:) + +double precision, allocatable :: array_R(:,:,:,:,:) +double precision, allocatable :: array_I_A(:,:,:,:,:) +double precision, allocatable :: array_I_B(:,:,:,:,:) + +double precision :: f1, f2, f3 + +if (kmax.eq.1.and.lmax.eq.0.and.v_kl(1,0).eq.0.d0) then + Vpseudo=0.d0 + return +end if + +fourpi=4.d0*dacos(-1.d0) +ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2) +bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2) +arg= g_a*ac*ac + g_b*bc*bc + +if(arg.gt.-dlog(1.d-20))then + Vpseudo=0.d0 + return +endif + +freal=dexp(-arg) + +areal=2.d0*g_a*ac +breal=2.d0*g_b*bc +ntotA=n_a(1)+n_a(2)+n_a(3) +ntotB=n_b(1)+n_b(2)+n_b(3) +ntot=ntotA+ntotB + +nkl_max=4 +!=!=!=!=!=!=!=!=!=! +! A l l o c a t e ! +!=!=!=!=!=!=!=!=!=! + +allocate (array_coefs_A(0:ntot,3)) +allocate (array_coefs_B(0:ntot,3)) + +allocate (array_R(kmax,0:ntot+nkl_max,0:lmax,0:lmax+ntot,0:lmax+ntot)) + +allocate (array_I_A(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot)) + +allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot)) + +if(ac.eq.0.d0.and.bc.eq.0.d0)then + + + !=!=!=!=!=! + ! I n i t ! + !=!=!=!=!=! + + accu=0.d0 + + !=!=!=!=!=!=!=! + ! c a l c u l ! + !=!=!=!=!=!=!=! + + do k=1,kmax + do l=0,lmax + ktot=ntot+n_kl(k,l) + if (v_kl(k,l) == 0.d0) cycle + do m=-l,l + prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3)) + if (prod == 0.d0) cycle + prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3)) + if (prodp == 0.d0) cycle + accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg) + enddo + enddo + enddo + + !=!=!=!=! + ! E n d ! + !=!=!=!=! + + Vpseudo=accu*fourpi + +else if(ac.ne.0.d0.and.bc.ne.0.d0)then + + !=!=!=!=!=! + ! I n i t ! + !=!=!=!=!=! + + f=fourpi*fourpi + + theta_AC0=dacos( (a(3)-c(3))/ac ) + phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac) + theta_BC0=dacos( (b(3)-c(3))/bc ) + phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc) + + + do lambdap=0,lmax+ntotB + do lambda=0,lmax+ntotA + do l=0,lmax + do ktot=0,ntotA+ntotB+nkl_max + do k=1,kmax + array_R(k,ktot,l,lambda,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal,arg) + enddo + enddo + enddo + enddo + enddo + + do k1=0,n_a(1) + array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1) + enddo + do k2=0,n_a(2) + array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2) + enddo + do k3=0,n_a(3) + array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3) + enddo + + do k1p=0,n_b(1) + array_coefs_B(k1p,1) = binom_func(n_b(1),k1p)*(c(1)-b(1))**(n_b(1)-k1p) + enddo + do k2p=0,n_b(2) + array_coefs_B(k2p,2) = binom_func(n_b(2),k2p)*(c(2)-b(2))**(n_b(2)-k2p) + enddo + do k3p=0,n_b(3) + array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) + enddo + + !=!=!=!=!=!=!=! + ! c a l c u l ! + !=!=!=!=!=!=!=! + + accu=0.d0 + do l=0,lmax + do m=-l,l + + do k3=0,n_a(3) + do k2=0,n_a(2) + do k1=0,n_a(1) + do lambda=0,l+ntotA + do mu=-lambda,lambda + array_I_A(mu,lambda,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3) + enddo + enddo + enddo + enddo + enddo + + do k3p=0,n_b(3) + do k2p=0,n_b(2) + do k1p=0,n_b(1) + do lambdap=0,l+ntotB + do mup=-lambdap,lambdap + array_I_B(mup,lambdap,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p) + enddo + enddo + enddo + enddo + enddo + + do k3=0,n_a(3) + if (array_coefs_A(k3,3) == 0.d0) cycle + do k2=0,n_a(2) + if (array_coefs_A(k2,2) == 0.d0) cycle + do k1=0,n_a(1) + if (array_coefs_A(k1,1) == 0.d0) cycle + + do lambda=0,l+ntotA + do mu=-lambda,lambda + + prod=ylm(lambda,mu,theta_AC0,phi_AC0)*array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*array_I_A(mu,lambda,k1,k2,k3) + if (prod == 0.d0) cycle + + do k3p=0,n_b(3) + do k2p=0,n_b(2) + do k1p=0,n_b(1) + do lambdap=0,l+ntotB + do mup=-lambdap,lambdap + + prodp=prod*ylm(lambdap,mup,theta_BC0,phi_BC0)* & + array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)* & + array_I_B(mup,lambdap,k1p,k2p,k3p) + + if (prodp == 0.d0) cycle + do k=1,kmax + ktot=k1+k2+k3+k1p+k2p+k3p+n_kl(k,l) + accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,lambdap) + enddo + + enddo + enddo + enddo + + enddo + enddo + + enddo + enddo + enddo + + enddo + enddo + + enddo + enddo + + !=!=!=!=! + ! E n d ! + !=!=!=!=! + + Vpseudo=f*accu + +else if(ac.eq.0.d0.and.bc.ne.0.d0)then + + !=!=!=!=!=! + ! I n i t ! + !=!=!=!=!=! + + f=fourpi**1.5d0 + theta_BC0=dacos( (b(3)-c(3))/bc ) + phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc) + + areal=2.d0*g_a*ac + breal=2.d0*g_b*bc + freal=dexp(-g_a*ac**2-g_b*bc**2) + + do lambdap=0,lmax+ntotB + do l=0,lmax + do ktot=0,ntotA+ntotB+nkl_max + do k=1,kmax + array_R(k,ktot,l,0,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal,arg) + enddo + enddo + enddo + enddo + + do k1p=0,n_b(1) + array_coefs_B(k1p,1) = binom_func(n_b(1),k1p)*(c(1)-b(1))**(n_b(1)-k1p) + enddo + do k2p=0,n_b(2) + array_coefs_B(k2p,2) = binom_func(n_b(2),k2p)*(c(2)-b(2))**(n_b(2)-k2p) + enddo + do k3p=0,n_b(3) + array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) + enddo + + !=!=!=!=!=!=!=! + ! c a l c u l ! + !=!=!=!=!=!=!=! + + accu=0.d0 + do l=0,lmax + do m=-l,l + + do k3p=0,n_b(3) + do k2p=0,n_b(2) + do k1p=0,n_b(1) + do lambdap=0,l+ntotB + do mup=-lambdap,lambdap + array_I_B(mup,lambdap,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p) + enddo + enddo + enddo + enddo + enddo + + prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3)) + + do k3p=0,n_b(3) + if (array_coefs_B(k3p,3) == 0.d0) cycle + do k2p=0,n_b(2) + if (array_coefs_B(k2p,2) == 0.d0) cycle + do k1p=0,n_b(1) + if (array_coefs_B(k1p,1) == 0.d0) cycle + do lambdap=0,l+ntotB + do mup=-lambdap,lambdap + + prodp=prod*array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)*ylm(lambdap,mup,theta_BC0,phi_BC0)*array_I_B(mup,lambdap,k1p,k2p,k3p) + + if (prodp == 0.d0) cycle + + do k=1,kmax + + ktot=ntotA+k1p+k2p+k3p+n_kl(k,l) + accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,0,lambdap) + + enddo + + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + !=!=!=!=! + ! E n d ! + !=!=!=!=! + + Vpseudo=f*accu + +else if(ac.ne.0.d0.and.bc.eq.0.d0)then + + !=!=!=!=!=! + ! I n i t ! + !=!=!=!=!=! + + f=fourpi**1.5d0 + theta_AC0=dacos( (a(3)-c(3))/ac ) + phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac) + + areal=2.d0*g_a*ac + breal=2.d0*g_b*bc + freal=dexp(-g_a*ac**2-g_b*bc**2) + + do lambda=0,lmax+ntotA + do l=0,lmax + do ktot=0,ntotA+ntotB+nkl_max + do k=1,kmax + array_R(k,ktot,l,lambda,0)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal,arg) + enddo + enddo + enddo + enddo + + do k1=0,n_a(1) + array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1) + enddo + do k2=0,n_a(2) + array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2) + enddo + do k3=0,n_a(3) + array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3) + enddo + + !=!=!=!=!=!=!=! + ! c a l c u l ! + !=!=!=!=!=!=!=! + + accu=0.d0 + do l=0,lmax + do m=-l,l + + do k3=0,n_a(3) + do k2=0,n_a(2) + do k1=0,n_a(1) + do lambda=0,l+ntotA + do mu=-lambda,lambda + array_I_A(mu,lambda,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3) + enddo + enddo + enddo + enddo + enddo + + do k3=0,n_a(3) + if (array_coefs_A(k3,3) == 0.d0) cycle + do k2=0,n_a(2) + if (array_coefs_A(k2,2) == 0.d0) cycle + do k1=0,n_a(1) + if (array_coefs_A(k1,1) == 0.d0) cycle + do lambda=0,l+ntotA + do mu=-lambda,lambda + + prod=array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*ylm(lambda,mu,theta_AC0,phi_AC0)*array_I_A(mu,lambda,k1,k2,k3) + if (prod == 0.d0) cycle + prodp=prod*bigI(0,0,l,m,n_b(1),n_b(2),n_b(3)) + + if (prodp == 0.d0) cycle + + do k=1,kmax + ktot=k1+k2+k3+ntotB+n_kl(k,l) + accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,0) + enddo + + enddo + enddo + enddo + enddo + enddo + + enddo + enddo + + !=!=!=!=! + ! E n d ! + !=!=!=!=! + + Vpseudo=f*accu +endif + +! _ +! |_ o ._ _. | o _ _ +! | | | | (_| | | _> (/_ +! + deallocate (array_R, array_I_A, array_I_B) + deallocate (array_coefs_A, array_coefs_B) + return +end + +! _ +! | | +!__ __ _ __ ___ ___ _ _ __| | ___ _ __ _ _ _ __ ___ +!\ \ / / | '_ \/ __|/ _ \ | | |/ _` |/ _ \ | '_ \| | | | '_ ` _ \ +! \ V / | |_) \__ \ __/ |_| | (_| | (_) | | | | | |_| | | | | | | +! \_/ | .__/|___/\___|\__,_|\__,_|\___/ |_| |_|\__,_|_| |_| |_| +! | | +! |_| + +double precision function Vpseudo_num(npts,rmax,lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c) +implicit none + + +! ___ +! | ._ ._ _|_ +! _|_ | | |_) |_| |_ +! | +double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3) +integer, intent(in) :: lmax,kmax,npts +integer, intent(in) :: n_a(3),n_b(3), n_kl(kmax,0:lmax) +double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) +double precision, intent(in) :: rmax + +! +! | _ _ _. | +! |_ (_) (_ (_| | +! + +integer :: l,m,k,kk +double precision ac(3),bc(3) +double precision dr,sum,rC +double precision overlap_orb_ylm_brute + +! _ +! / _. | _ | +! \_ (_| | (_ |_| | +! + +do l=1,3 + ac(l)=a(l)-c(l) + bc(l)=b(l)-c(l) +enddo + +dr=rmax/npts +sum=0.d0 +do l=0,lmax + do m=-l,l + do k=1,npts + rC=(k-1)*dr+dr/2.d0 + do kk=1,kmax + sum=sum+dr*v_kl(kk,l)*rC**(n_kl(kk,l)+2)*dexp(-dz_kl(kk,l)*rC**2) & + *overlap_orb_ylm_brute(npts,rC,n_a,ac,g_a,l,m) & + *overlap_orb_ylm_brute(npts,rC,n_b,bc,g_b,l,m) + enddo + enddo + enddo +enddo +Vpseudo_num=sum +return +end +!! Routine Vloc is a variation of formumla (66) +!! of Kahn Baybutt TRuhlar J.Chem.Phys. vol.65 3826 (1976) +!! without the projection operator +!! +!! Vloc= (4pi)**3/2* \sum_{k=1}^{klocmax} \sum_{l=0}^lmax \sum_{m=-l}^{l} +!!\sum{k1=0}^{nAx} \sum{k2=0}^{nAy} \sum{k3=0}^{nAz} +!! binom(nAx,k1)*binom(nAy,k2)*binom(nAz,k3) +!! *CAx**(nAx-k1)*CAy**(nAy-k2)*CAz**(nAz-k3)* +!! \sum{k1p=0}^{nBx} \sum{k2p=0}^{nBy} \sum{k3p=0}^{nBz} +!! binom(nBx,k1p)*binom(nBy,k2p)*binom(nBz,k3p) +!! *CBx**(nBx-k1p)*CBy**(nBy-k2p)*CBz**(nBz-k3p)* +!!\sum_{l=0}^lmax \sum_{m=-l}^{l} + +!! bigI(0,0,l,m,k1+k1p,k2+k2p,k3+k3p)*Y_{l m}(D_unit) +!! *v_k(k)* bigR(lambda,k1+k2+k3+k1p+k2p+k3p+n_k(k),g_a,g_b,AC,BC,dz_k(k)) +!! +!! nA=nAx+nAy+nAz +!! nB=nBx+nBy+nBz +!! D=(g_a AC+g_b BC) +!! D_unit= vect(D)/D +!! AC_x= A_x-C_x, etc. +!! BC=|B-C| +!! AC_unit= vect(AC)/AC +!! BC_unit= vect(BC)/BCA +!! +!! bigR(lambda,g_a,g_b,g_k,AC,BC) +!! = exp(-g_a* AC**2 -g_b* BC**2)* +!! I_loc= \int dx x**l *exp(-gam*x**2) M_n(ax) l=ktot+2 gam=g_a+g_b+dz_k(k) a=dreal n=l +!! M_n(x) modified spherical bessel function + + +double precision function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) +implicit none +integer klocmax +double precision v_k(klocmax),dz_k(klocmax),crochet,bigA +integer n_k(klocmax) +double precision a(3),g_a,b(3),g_b,c(3),d(3) +integer n_a(3),n_b(3),ntotA,ntotB,ntot,m +integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p +double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef +double precision,allocatable :: array_R_loc(:,:,:) +double precision,allocatable :: array_coefs(:,:,:,:,:,:) +double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg + + + fourpi=4.d0*dacos(-1.d0) + f=fourpi**1.5d0 + ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2) + bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2) + arg=g_a*ac**2+g_b*bc**2 + if(arg.gt.-dlog(10.d-20))then + Vloc=0.d0 + return + endif + + ntotA=n_a(1)+n_a(2)+n_a(3) + ntotB=n_b(1)+n_b(2)+n_b(3) + ntot=ntotA+ntotB + + if(ac.eq.0.d0.and.bc.eq.0.d0)then + accu=0.d0 + + do k=1,klocmax + accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k)) + enddo + Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3)) + !bigI frequently is null + return + endif + + freal=dexp(-g_a*ac**2-g_b*bc**2) + + d2 = 0.d0 + do i=1,3 + d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) + d2=d2+d(i)*d(i) + enddo + d2=dsqrt(d2) + dreal=2.d0*d2 + + + allocate (array_R_loc(-2:ntot+klocmax,klocmax,0:ntot)) + allocate (array_coefs(0:ntot,0:ntot,0:ntot,0:ntot,0:ntot,0:ntot)) + + do ktot=-2,ntotA+ntotB+klocmax + do l=0,ntot + do k=1,klocmax + array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal) + enddo + enddo + enddo + + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3)& + *(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)& + *binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p)& + *(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p) + enddo + enddo + enddo + enddo + enddo + enddo + + + accu=0.d0 + if(d2 == 0.d0)then + l=0 + m=0 + coef=1.d0/dsqrt(4.d0*dacos(-1.d0)) + do k=1,klocmax + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) & + *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) + ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) + accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + else + theta_DC0=dacos(d(3)/d2) + phi_DC0=datan2(d(2)/d2,d(1)/d2) + + do k=1,klocmax + if (v_k(k) == 0.d0) cycle + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + if (array_coefs(k1,k2,k3,k1p,k2p,k3p) == 0.d0) cycle + do l=0,ntot + do m=-l,l + coef=ylm(l,m,theta_DC0,phi_DC0) + if (coef == 0.d0) cycle + ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) + if (array_R_loc(ktot,k,l) == 0.d0) cycle + prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) & + *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) + accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + endif + Vloc=f*accu + + deallocate (array_R_loc) + deallocate (array_coefs) +end + +double precision function bigA(i,j,k) +implicit none +integer i,j,k +double precision fourpi,dble_fact +fourpi=4.d0*dacos(-1.d0) +bigA=0.d0 +if(mod(i,2).eq.1)return +if(mod(j,2).eq.1)return +if(mod(k,2).eq.1)return +bigA=fourpi*dble_fact(i-1)*dble_fact(j-1)*dble_fact(k-1)/dble_fact(i+j+k+1) +end +!! +!! I_{lambda,mu,l,m}^{k1,k2,k3} = /int dOmega Y_{lambda mu} xchap^k1 ychap^k2 zchap^k3 Y_{lm} +!! + +double precision function bigI(lambda,mu,l,m,k1,k2,k3) +implicit none +integer lambda,mu,l,m,k1,k2,k3 +integer k,i,kp,ip +double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm +double precision sgn, sgnp +pi=dacos(-1.d0) + +bigI=0.d0 +if(mu.gt.0.and.m.gt.0)then +sum=0.d0 +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2== 0.d0) return +sgn = 1.d0 +do k=0,mu/2 + do i=0,lambda-mu + if (coef_pm(lambda,i+mu) == 0.d0) cycle + sgnp = 1.d0 + do kp=0,m/2 + do ip=0,l-m + cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo + enddo + sgn = -sgn +enddo +bigI=sum +return +endif + +if(mu.eq.0.and.m.eq.0)then +factor1=dsqrt((2*lambda+1)/(4.d0*pi)) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)/(4.d0*pi)) +if (factor2== 0.d0) return +sum=0.d0 +do i=0,lambda + do ip=0,l + cylm=factor1*coef_pm(lambda,i) + if (cylm == 0.d0) cycle + cylmp=factor2*coef_pm(l,ip) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(k1,k2,i+ip+k3) + enddo +enddo +bigI=sum +return +endif + +if(mu.eq.0.and.m.gt.0)then +factor1=dsqrt((2*lambda+1)/(4.d0*pi)) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2== 0.d0) return +sum=0.d0 +do i=0,lambda + sgnp = 1.d0 + do kp=0,m/2 + do ip=0,l-m + cylm=factor1*coef_pm(lambda,i) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo +enddo +bigI=sum +return +endif + +if(mu.gt.0.and.m.eq.0)then +sum=0.d0 +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)/(4.d0*pi)) +if (factor2== 0.d0) return +sgn = 1.d0 +do k=0,mu/2 + do i=0,lambda-mu + if (coef_pm(lambda,i+mu) == 0.d0) cycle + do ip=0,l + cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=factor2*coef_pm(l,ip) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3) + enddo + enddo + sgn = -sgn +enddo +bigI=sum +return +endif + +if(mu.lt.0.and.m.lt.0)then +mu=-mu +m=-m +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2== 0.d0) return +sum=0.d0 +sgn = 1.d0 +do k=0,(mu-1)/2 + do i=0,lambda-mu + if (coef_pm(lambda,i+mu) == 0.d0) cycle + sgnp = 1.d0 + do kp=0,(m-1)/2 + do ip=0,l-m + if (coef_pm(l,ip+m) == 0.d0) cycle + cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo + enddo + sgn = -sgn +enddo +mu=-mu +m=-m +bigI=sum +return +endif + +if(mu.eq.0.and.m.lt.0)then +m=-m +factor1=dsqrt((2*lambda+1)/(4.d0*pi)) +if (factor1 == 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2 == 0.d0) return +sum=0.d0 +do i=0,lambda + sgnp = 1.d0 + do kp=0,(m-1)/2 + do ip=0,l-m + cylm=factor1*coef_pm(lambda,i) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo +enddo +m=-m +bigI=sum +return +endif + +if(mu.lt.0.and.m.eq.0)then +sum=0.d0 +mu=-mu +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)/(4.d0*pi)) +if (factor2== 0.d0) return +sgn = 1.d0 +do k=0,(mu-1)/2 + do i=0,lambda-mu + do ip=0,l + cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=factor2*coef_pm(l,ip) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3) + enddo + enddo + sgn = -sgn +enddo +mu=-mu +bigI=sum +return +endif + +if(mu.gt.0.and.m.lt.0)then +sum=0.d0 +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2== 0.d0) return +m=-m +sgn=1.d0 +do k=0,mu/2 + do i=0,lambda-mu + if (coef_pm(lambda,i+mu) == 0.d0) cycle + sgnp=1.d0 + do kp=0,(m-1)/2 + do ip=0,l-m + if (coef_pm(l,ip+m) == 0.d0) cycle + cylm =sgn *factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo + enddo + sgn = -sgn +enddo +m=-m +bigI=sum +return +endif + +if(mu.lt.0.and.m.gt.0)then +mu=-mu +factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu)))) +if (factor1== 0.d0) return +factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m)))) +if (factor2== 0.d0) return +sum=0.d0 +sgn = 1.d0 +do k=0,(mu-1)/2 + do i=0,lambda-mu + if (coef_pm(lambda,i+mu) == 0.d0) cycle + sgnp = 1.d0 + do kp=0,m/2 + do ip=0,l-m + if (coef_pm(l,ip+m) == 0.d0) cycle + cylm=sgn*factor1 *binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu) + if (cylm == 0.d0) cycle + cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m) + if (cylmp == 0.d0) cycle + sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3) + enddo + sgnp = -sgnp + enddo + enddo + sgn = -sgn +enddo +bigI=sum +mu=-mu +return +endif + +stop 'pb in bigI!' +end + +double precision function crochet(n,g) +implicit none +integer n +double precision g,dble_fact,expo +double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0) +expo=0.5d0*dfloat(n+1) +crochet=dble_fact(n-1)/(g+g)**expo +if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2 +end + +!! +!! overlap= = /int dOmega Ylm (x-center_x)**nx*(y-center_y)**nx*(z-center)**nx +!! *exp(-g*(r-center)**2) +!! +double precision function overlap_orb_ylm_brute(npts,r,npower_orb,center_orb,g_orb,l,m) +implicit none +integer npower_orb(3),l,m,i,j,npts +double precision u,g_orb,du,dphi,term,orb_phi,ylm_real,sintheta,r_orb,phi,center_orb(3) +double precision x_orb,y_orb,z_orb,twopi,r +twopi=2.d0*dacos(-1.d0) +du=2.d0/npts +dphi=twopi/npts +overlap_orb_ylm_brute=0.d0 +do i=1,npts + u=-1.d0+du*(i-1)+du/2.d0 + sintheta=dsqrt(1.d0-u**2) + do j=1,npts + phi=dphi*(j-1)+dphi/2.d0 + x_orb=r*dcos(phi)*sintheta + y_orb=r*dsin(phi)*sintheta + z_orb=r*u + term=orb_phi(x_orb,y_orb,z_orb,npower_orb,center_orb,g_orb)*ylm_real(l,m,u,phi) + overlap_orb_ylm_brute= overlap_orb_ylm_brute+term*du*dphi + enddo +enddo +end + +double precision function overlap_orb_ylm_grid(nptsgrid,r_orb,npower_orb,center_orb,g_orb,l,m) +implicit none +!! PSEUDOS +integer nptsgridmax,nptsgrid +double precision coefs_pseudo,ptsgrid +parameter(nptsgridmax=50) +common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3) +!!!!! +integer npower_orb(3),l,m,i +double precision x,g_orb,two_pi,dx,dphi,term,orb_phi,ylm_real,sintheta,r_orb,phi,center_orb(3) +double precision x_orb,y_orb,z_orb,twopi,pi,cosphi,sinphi,xbid +pi=dacos(-1.d0) +twopi=2.d0*pi +overlap_orb_ylm_grid=0.d0 +do i=1,nptsgrid + x_orb=r_orb*ptsgrid(i,1) + y_orb=r_orb*ptsgrid(i,2) + z_orb=r_orb*ptsgrid(i,3) + x=ptsgrid(i,3) + phi=datan2(ptsgrid(i,2),ptsgrid(i,1)) + term=orb_phi(x_orb,y_orb,z_orb,npower_orb,center_orb,g_orb)*ylm_real(l,m,x,phi) + overlap_orb_ylm_grid= overlap_orb_ylm_grid+coefs_pseudo(i)*term +enddo +overlap_orb_ylm_grid=2.d0*twopi*overlap_orb_ylm_grid +end + +! Y_l^m(theta,phi) = i^(m+|m|) ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 P_l^|m|(cos(theta)) exp(i m phi) +! l=0,1,2,.... +! m=0,1,...,l +! Here: +! n=l (n=0,1,...) +! m=0,1,...,n +! x=cos(theta) 0 < x < 1 +! +! +! This routine computes: PM(m,n) for n=0,...,N (number N in input) and m=0,..,n + +! Exemples (see 'Associated Legendre Polynomilas wikipedia') +! P_{0}^{0}(x)=1 +! P_{1}^{-1}(x)=-1/2 P_{1}^{1}(x) +! P_{1}^{0}(x)=x +! P_{1}^{1}(x)=-(1-x^2)^{1/2} +! P_{2}^{-2}(x)=1/24 P_{2}^{2}(x) +! P_{2}^{-1}(x)=-1/6 P_{2}^{1}(x) +! P_{2}^{0}(x)=1/2 (3x^{2}-1) +! P_{2}^{1}(x)=-3x(1-x^2)^{1/2} +! P_{2}^{2}(x)=3(1-x^2) + + + SUBROUTINE LPMN(MM,M,N,X,PM) +! +! Here N = LMAX +! Here M= MMAX (we take M=LMAX in input) +! +! ===================================================== +! Purpose: Compute the associated Legendre functions Pmn(x) +! Input : x --- Argument of Pmn(x) +! m --- Order of Pmn(x), m = 0,1,2,...,n +! n --- Degree of Pmn(x), n = 0,1,2,...,N +! mm --- Physical dimension of PM +! Output: PM(m,n) --- Pmn(x) +! ===================================================== +! + IMPLICIT DOUBLE PRECISION (P,X) + DIMENSION PM(0:MM,0:(N+1)) + DOUBLE PRECISION, SAVE :: INVERSE(100) = 0.D0 + DOUBLE PRECISION :: LS, II, JJ + IF (INVERSE(1) == 0.d0) THEN + DO I=1,100 + INVERSE(I) = 1.D0/DBLE(I) + ENDDO + ENDIF + DO I=0,N + DO J=0,M + PM(J,I)=0.0D0 + ENDDO + ENDDO + PM(0,0)=1.0D0 + IF (DABS(X).EQ.1.0D0) THEN + DO I=1,N + PM(0,I)=X**I + ENDDO + RETURN + ENDIF + LS=1.D0 + IF (DABS(X).GT.1.0D0) LS=-1.D0 + XQ=DSQRT(LS*(1.0D0-X*X)) + XS=LS*(1.0D0-X*X) + II = 1.D0 + DO I=1,M + PM(I,I)=-LS*II*XQ*PM(I-1,I-1) + II = II+2.D0 + ENDDO + II = 1.D0 + DO I=0,M + PM(I,I+1)=II*X*PM(I,I) + II = II+2.D0 + ENDDO + + II = 0.D0 + DO I=0,M + JJ = II+2.D0 + DO J=I+2,N + PM(I,J)=((2.0D0*JJ-1.0D0)*X*PM(I,J-1)- (II+JJ-1.0D0)*PM(I,J-2))*INVERSE(J-I) + JJ = JJ+1.D0 + ENDDO + II = II+1.D0 + ENDDO + END + + +! Y_l^m(theta,phi) = i^(m+|m|) ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 +! P_l^|m|(cos(theta)) exp(i m phi) + + subroutine erreur(x,n,rmoy,error) + implicit double precision(a-h,o-z) + dimension x(n) +! calcul de la moyenne + rmoy=0.d0 + do i=1,n + rmoy=rmoy+x(i) + enddo + rmoy=rmoy/dfloat(n) +! calcul de l'erreur + error=0.d0 + do i=1,n + error=error+(x(i)-rmoy)**2 + enddo + if(n.gt.1)then + rn=dfloat(n) + rn1=dfloat(n-1) + error=dsqrt(error)/dsqrt(rn*rn1) + else + write(2,*)'Seulement un block Erreur nondefinie' + error=0.d0 + endif + end + + subroutine initpseudos(nptsgrid) + implicit none + integer nptsgridmax,nptsgrid,ik + double precision coefs_pseudo,ptsgrid + double precision p,q,r,s + parameter(nptsgridmax=50) + common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3) + + p=1.d0/dsqrt(2.d0) + q=1.d0/dsqrt(3.d0) + r=1.d0/dsqrt(11.d0) + s=3.d0/dsqrt(11.d0) + + if(nptsgrid.eq.4)then + + ptsgrid(1,1)=q + ptsgrid(1,2)=q + ptsgrid(1,3)=q + + ptsgrid(2,1)=q + ptsgrid(2,2)=-q + ptsgrid(2,3)=-q + + ptsgrid(3,1)=-q + ptsgrid(3,2)=q + ptsgrid(3,3)=-q + + ptsgrid(4,1)=-q + ptsgrid(4,2)=-q + ptsgrid(4,3)=q + + do ik=1,4 + coefs_pseudo(ik)=1.d0/4.d0 + enddo + return + endif + + ptsgrid(1,1)=1.d0 + ptsgrid(1,2)=0.d0 + ptsgrid(1,3)=0.d0 + + ptsgrid(2,1)=-1.d0 + ptsgrid(2,2)=0.d0 + ptsgrid(2,3)=0.d0 + + ptsgrid(3,1)=0.d0 + ptsgrid(3,2)=1.d0 + ptsgrid(3,3)=0.d0 + + ptsgrid(4,1)=0.d0 + ptsgrid(4,2)=-1.d0 + ptsgrid(4,3)=0.d0 + + ptsgrid(5,1)=0.d0 + ptsgrid(5,2)=0.d0 + ptsgrid(5,3)=1.d0 + + ptsgrid(6,1)=0.d0 + ptsgrid(6,2)=0.d0 + ptsgrid(6,3)=-1.d0 + + do ik=1,6 + coefs_pseudo(ik)=1.d0/6.d0 + enddo + + if(nptsgrid.eq.6)return + + ptsgrid(7,1)=p + ptsgrid(7,2)=p + ptsgrid(7,3)=0.d0 + + ptsgrid(8,1)=p + ptsgrid(8,2)=-p + ptsgrid(8,3)=0.d0 + + ptsgrid(9,1)=-p + ptsgrid(9,2)=p + ptsgrid(9,3)=0.d0 + + ptsgrid(10,1)=-p + ptsgrid(10,2)=-p + ptsgrid(10,3)=0.d0 + + ptsgrid(11,1)=p + ptsgrid(11,2)=0.d0 + ptsgrid(11,3)=p + + ptsgrid(12,1)=p + ptsgrid(12,2)=0.d0 + ptsgrid(12,3)=-p + + ptsgrid(13,1)=-p + ptsgrid(13,2)=0.d0 + ptsgrid(13,3)=p + + ptsgrid(14,1)=-p + ptsgrid(14,2)=0.d0 + ptsgrid(14,3)=-p + + ptsgrid(15,1)=0.d0 + ptsgrid(15,2)=p + ptsgrid(15,3)=p + + ptsgrid(16,1)=0.d0 + ptsgrid(16,2)=p + ptsgrid(16,3)=-p + + ptsgrid(17,1)=0.d0 + ptsgrid(17,2)=-p + ptsgrid(17,3)=p + + ptsgrid(18,1)=0.d0 + ptsgrid(18,2)=-p + ptsgrid(18,3)=-p + + do ik=1,6 + coefs_pseudo(ik)=1.d0/30.d0 + enddo + do ik=7,18 + coefs_pseudo(ik)=1.d0/15.d0 + enddo + + if(nptsgrid.eq.18)return + + ptsgrid(19,1)=q + ptsgrid(19,2)=q + ptsgrid(19,3)=q + + ptsgrid(20,1)=-q + ptsgrid(20,2)=q + ptsgrid(20,3)=q + + ptsgrid(21,1)=q + ptsgrid(21,2)=-q + ptsgrid(21,3)=q + + ptsgrid(22,1)=q + ptsgrid(22,2)=q + ptsgrid(22,3)=-q + + ptsgrid(23,1)=-q + ptsgrid(23,2)=-q + ptsgrid(23,3)=q + + ptsgrid(24,1)=-q + ptsgrid(24,2)=q + ptsgrid(24,3)=-q + + ptsgrid(25,1)=q + ptsgrid(25,2)=-q + ptsgrid(25,3)=-q + + ptsgrid(26,1)=-q + ptsgrid(26,2)=-q + ptsgrid(26,3)=-q + + do ik=1,6 + coefs_pseudo(ik)=1.d0/21.d0 + enddo + do ik=7,18 + coefs_pseudo(ik)=4.d0/105.d0 + enddo + do ik=19,26 + coefs_pseudo(ik)=27.d0/840.d0 + enddo + + if(nptsgrid.eq.26)return + + ptsgrid(27,1)=r + ptsgrid(27,2)=r + ptsgrid(27,3)=s + + ptsgrid(28,1)=r + ptsgrid(28,2)=-r + ptsgrid(28,3)=s + + ptsgrid(29,1)=-r + ptsgrid(29,2)=r + ptsgrid(29,3)=s + + ptsgrid(30,1)=-r + ptsgrid(30,2)=-r + ptsgrid(30,3)=s + + ptsgrid(31,1)=r + ptsgrid(31,2)=r + ptsgrid(31,3)=-s + + ptsgrid(32,1)=r + ptsgrid(32,2)=-r + ptsgrid(32,3)=-s + + ptsgrid(33,1)=-r + ptsgrid(33,2)=r + ptsgrid(33,3)=-s + + ptsgrid(34,1)=-r + ptsgrid(34,2)=-r + ptsgrid(34,3)=-s + + ptsgrid(35,1)=r + ptsgrid(35,2)=s + ptsgrid(35,3)=r + + ptsgrid(36,1)=-r + ptsgrid(36,2)=s + ptsgrid(36,3)=r + + ptsgrid(37,1)=r + ptsgrid(37,2)=s + ptsgrid(37,3)=-r + + ptsgrid(38,1)=-r + ptsgrid(38,2)=s + ptsgrid(38,3)=-r + + ptsgrid(39,1)=r + ptsgrid(39,2)=-s + ptsgrid(39,3)=r + + ptsgrid(40,1)=r + ptsgrid(40,2)=-s + ptsgrid(40,3)=-r + + ptsgrid(41,1)=-r + ptsgrid(41,2)=-s + ptsgrid(41,3)=r + + ptsgrid(42,1)=-r + ptsgrid(42,2)=-s + ptsgrid(42,3)=-r + + ptsgrid(43,1)=s + ptsgrid(43,2)=r + ptsgrid(43,3)=r + + ptsgrid(44,1)=s + ptsgrid(44,2)=r + ptsgrid(44,3)=-r + + ptsgrid(45,1)=s + ptsgrid(45,2)=-r + ptsgrid(45,3)=r + + ptsgrid(46,1)=s + ptsgrid(46,2)=-r + ptsgrid(46,3)=-r + + ptsgrid(47,1)=-s + ptsgrid(47,2)=r + ptsgrid(47,3)=r + + ptsgrid(48,1)=-s + ptsgrid(48,2)=r + ptsgrid(48,3)=-r + + ptsgrid(49,1)=-s + ptsgrid(49,2)=-r + ptsgrid(49,3)=r + + ptsgrid(50,1)=-s + ptsgrid(50,2)=-r + ptsgrid(50,3)=-r + + do ik=1,6 + coefs_pseudo(ik)=4.d0/315.d0 + enddo + do ik=7,18 + coefs_pseudo(ik)=64.d0/2835.d0 + enddo + do ik=19,26 + coefs_pseudo(ik)=27.d0/1280.d0 + enddo + do ik=27,50 + coefs_pseudo(ik)=14641.d0/725760.d0 + enddo + + if(nptsgrid.eq.50)return + + write(*,*)'Grid for pseudos not available!' + write(*,*)'N=4-6-18-26-50 only!' + stop + end + +!! +!! R_{lambda,lamba',N}= exp(-ga_a AC**2 -g_b BC**2) /int_{0}{+infty} r**(2+n) exp(-(g_a+g_b+g_k)r**2) +!! * M_{lambda}( 2g_a ac r) M_{lambda'}(2g_b bc r) +!! + double precision function bigR(lambda,lambdap,n,g_a,g_b,ac,bc,g_k) + implicit none + integer lambda,lambdap,n,npts,i + double precision g_a,g_b,ac,bc,g_k,arg,factor,delta1,delta2,cc,rmax,dr,sum,x1,x2,r + double precision bessel_mod + arg=g_a*ac**2+g_b*bc**2 + factor=dexp(-arg) + delta1=2.d0*g_a*ac + delta2=2.d0*g_b*bc + cc=g_a+g_b+g_k + if(cc.eq.0.d0)stop 'pb. in bigR' + rmax=dsqrt(-dlog(10.d-20)/cc) + npts=500 + dr=rmax/npts + sum=0.d0 + do i=1,npts + r=(i-1)*dr + x1=delta1*r + x2=delta2*r + sum=sum+dr*r**(n+2)*dexp(-cc*r*r)*bessel_mod(x1,lambda)*bessel_mod(x2,lambdap) + enddo + bigR=sum*factor + end + + double precision function bessel_mod(x,n) + implicit none + integer n + double precision x,bessel_mod_exp,bessel_mod_recur + if(x.le.0.8d0)then + bessel_mod=bessel_mod_exp(n,x) + else + bessel_mod=bessel_mod_recur(n,x) + endif + end + + recursive function bessel_mod_recur(n,x) result(a) + implicit none + integer n + double precision x,a,bessel_mod_exp + if(x.le.0.8d0)then + a=bessel_mod_exp(n,x) + return + endif + if(n.eq.0)a=dsinh(x)/x + if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/(x*x) + if(n.ge.2)a=bessel_mod_recur(n-2,x)-(n+n-1)/x*bessel_mod_recur(n-1,x) + end + + double precision function bessel_mod_exp(n,x) + implicit none + integer n,k + double precision x,coef,accu,fact,dble_fact + accu=0.d0 + do k=0,10 + coef=1.d0/(fact(k)*dble_fact(2*(n+k)+1)) + accu=accu+(0.5d0*x*x)**k*coef + enddo + bessel_mod_exp=x**n*accu + end + + + + +!c Computation of real spherical harmonics Ylm(theta,phi) +!c +!c l=0,1,.... +!c m=-l,l +!c +!c m>0: Y_lm = sqrt(2) ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 P_l^|m|(cos(theta)) cos(m phi) +!c m=0: Y_l0 = ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 P_l^0 (cos(theta)) +!c m<0: Y_lm = sqrt(2) ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 P_l^|m|(cos(theta)) sin(|m|phi) + +!Examples(wikipedia http://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics) + +! l = 0 + +! Y_00 = \sqrt{1/(4pi)} + +! l = 1 + +! Y_1-1= \sqrt{3/(4pi)} y/r +! Y_10 = \sqrt{3/(4pi)} z/r +! Y_11 = \sqrt{3/(4pi)} x/r +! +! l = 2 +! +! Y_2,-2= 1/2 \sqrt{15/pi} xy/r^2 +! Y_2,-1= 1/2 \sqrt{15/pi} yz/r^2 +! Y_20 = 1/4 \sqrt{15/pi} (-x^2-y^2 +2z^2)/r^2 +! Y_21 = 1/2 \sqrt{15/pi} zx/r^2 +! Y_22 = 1/4 \sqrt{15/pi} (x^2-y^2)/r^2 +! +!c +double precision function ylm(l,m,theta,phi) +implicit none +integer l,m,i +double precision theta,phi,pm,factor,twopi,x,fact,sign +DIMENSION PM(0:100,0:100) +twopi=2.d0*dacos(-1.d0) +x=dcos(theta) +if (iand(m,1) == 1) then + sign=-1.d0 +else + sign=1.d0 +endif +CALL LPMN(100,l,l,X,PM) +if (m > 0) then + factor=dsqrt((l+l+1)*fact(l-m) /(twopi*fact(l+m)) ) +! factor = dble(l+m) +! do i=-m,m-1 +! factor = factor * (factor - 1.d0) +! enddo +! factor=dsqrt(dble(l+l+1)/(twopi*factor) ) + ylm=sign*factor*pm(m,l)*dcos(dfloat(m)*phi) +else if (m == 0) then + factor=dsqrt( 0.5d0*(l+l+1) /twopi ) + ylm=factor*pm(m,l) +else if (m < 0) then + factor=dsqrt( (l+l+1)*fact(l+m) /(twopi*fact(l-m)) ) +! factor = dble(l-m) +! do i=m,-m-1 +! factor = factor * (factor - 1.d0) +! enddo +! factor=dsqrt(dble(l+l+1)/(twopi*factor) ) + ylm=sign*factor*pm(-m,l)*dsin(dfloat(-m)*phi) +endif +end + +!c Explicit representation of Legendre polynomials P_n(x) +!! +!! P_n0(x) = P_n(x)= \sum_{k=0}^n a_k x^k +!! +!! with a_k= 2^n binom(n,k) binom( (n+k-1)/2, n ) +!! coef_pm(n,k) is the k_th coefficient of P_n(x) +double precision function coef_pm(n,k) +implicit none +integer n,k +double precision arg,binom_func,binom_gen +if(n.eq.0.and.k.ne.0)stop 'coef_pm not defined' +if(n.eq.0.and.k.eq.0)then +coef_pm=1.d0 +return +endif +arg=0.5d0*dfloat(n+k-1) +coef_pm=2.d0**n*binom_func(n,k)*binom_gen(arg,n) +end + +!! Ylm_bis uses the series expansion of Ylm in xchap^i ychap^j zchap^k +!! xchap=x/r etc. +!c m>0: Y_lm = sqrt(2)*factor* P_l^|m|(cos(theta)) cos(m phi) +!c m=0: Y_l0 = factor* P_l^0 (cos(theta)) +!c m<0: Y_lm = sqrt(2) factor* P_l^|m|(cos(theta)) sin(|m|phi) +!c factor= ([(2l+1)*(l-|m|)!]/[4pi*(l+|m|)!])^1/2 + +!! P_l^m (x) = (-1)**m (1-x**2)^m/2 d^m/dx^m P_l(x) m >0 or 0 +!! the series expansion of P_m (x) is known +!! +!! sin(theta)**m cos(mphi) = \sum_0^[m/2] binom(m,2k) x^(m-2k) y^2k (-1)**k (easy to proove with +!! Moivre formula) +!! (here x = xchap...) +!! +!! Ylm m> 0 = \sum_{k=0}^[m/2] \sum_{i=0}^(l-m) c_ki x^(m-2k) y^2k z^i +!! +!! c_ki= (-1)^k sqrt(2)*factor*binom(m,2k)*(m+i)!/i!*coef_pm(l,i+m) +!! +!! Ylm m< 0 = \sum_{k=0}^[(m-1)/2] \sum_{i=0}^(l-m) c_ki x^(m-(2k+1)) y^(2k+1) z^i +!! +!! c_ki= (-1)^k sqrt(2)*factor*binom(m,2k+1)*(m+i)!/i!*coef_pm(l,i+m) + + +double precision function ylm_bis(l,m,theta,phi) +implicit none +integer l,m,k,i +double precision x,y,z,theta,phi,sum,factor,pi,binom_func,fact,coef_pm,cylm +pi=dacos(-1.d0) +x=dsin(theta)*dcos(phi) +y=dsin(theta)*dsin(phi) +z=dcos(theta) +factor=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m)))) +if(m.gt.0)then +sum=0.d0 +do k=0,m/2 + do i=0,l-m + cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k)*fact(m+i)/fact(i)*coef_pm(l,i+m) + sum=sum+cylm*x**(m-2*k)*y**(2*k)*z**i + enddo +enddo +ylm_bis=sum +return +endif +if(m.eq.0)then +sum=0.d0 +do i=0,l + sum=sum+factor*coef_pm(l,i)*z**i +enddo +ylm_bis=sum +return +endif +if(m.lt.0)then +m=-m +sum=0.d0 +do k=0,(m-1)/2 + do i=0,l-m + cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k+1)*fact(m+i)/fact(i)*coef_pm(l,i+m) + sum=sum+cylm*x**(m-(2*k+1))*y**(2*k+1)*z**i + enddo +enddo +ylm_bis=sum +m=-m +return +endif +end + +!c +!c Computation of associated Legendre Polynomials PM(m,n) for n=0,...,N +!c Here: +!c n=l (n=0,1,...) +!c m=0,1,...,n +!c x=cos(theta) 0 < x < 1 +!c +!c This routine computes: PM(m,n) for n=0,...,N (number N in input) and m=0,..,n +!c Exemples (see 'Associated Legendre Polynomilas wikipedia') +!c P_{0}^{0}(x)=1 +!c P_{1}^{-1}(x)=-1/2 P_{1}^{1}(x) +!c P_{1}^{0}(x)=x +!c P_{1}^{1}(x)=-(1-x^2)^{1/2} +!c P_{2}^{-2}(x)=1/24 P_{2}^{2}(x) +!c P_{2}^{-1}(x)=-1/6 P_{2}^{1}(x) +!c P_{2}^{0}(x)=1/2 (3x^{2}-1) +!c P_{2}^{1}(x)=-3x(1-x^2)^{1/2} +!c P_{2}^{2}(x)=3(1-x^2) +!c +!c Explicit representation: +!! +!! P_n0(x) = P_n(x)= \sum_{k=0}^n a_k x^k +!! +!! with a_k= 2^n binom(n,k) binom( (n+k-1)/2, n ) + +double precision function binom_gen(alpha,n) + implicit none + integer :: n,k + double precision :: fact,alpha,prod, factn_inv + prod=1.d0 + factn_inv = 1.d0/fact(n) + do k=0,n-1 + prod=prod*(alpha-k) + binom_gen = prod*factn_inv + enddo +end + + +double precision function coef_nk(n,k) + implicit none + integer n,k + + double precision gam,dble_fact,fact + + if (k<0) stop 'pseudopot.f90 : coef_nk' + if (k>63) stop 'pseudopot.f90 : coef_nk' + gam=dble_fact(n+n+k+k+1) +! coef_nk=1.d0/(2.d0**k*fact(k)*gam) + coef_nk=1.d0/(dble(ibset(0_8,k))*fact(k)*gam) + + return + +end + +!! Calculation of +!! +!! I= \int dx x**l *exp(-gam*x**2) M_n(ax) M_m(bx) +!! +!! M_n(x) modified spherical bessel function +!! + +double precision function int_prod_bessel(l,gam,n,m,a,b,arg) + + implicit none + integer n,k,m,q,l,kcp + double precision gam,dble_fact,fact,pi,a,b + double precision int,intold,sum,coef_nk,crochet,u,int_prod_bessel_large,freal,arg + + integer :: n_1,m_1,nlm + double precision :: term_A, term_B, term_rap, expo + double precision :: s_q_0, s_q_k, s_0_0, a_over_b_square + double precision :: int_prod_bessel_loc + double precision :: inverses(0:300) + double precision :: two_qkmp1, qk, mk, nk + + logical done + + u=(a+b)*0.5d0/dsqrt(gam) + freal=dexp(-arg) + + if(a.eq.0.d0.and.b.eq.0.d0)then + if(n.ne.0.or.m.ne.0)then + int_prod_bessel=0.d0 + return + endif + + int_prod_bessel=crochet(l,gam)*freal + return + endif + + if(u.gt.6.d0)then + int_prod_bessel=int_prod_bessel_large(l,gam,n,m,a,b,arg) + return + endif + + if(a.ne.0.d0.and.b.ne.0.d0)then + + q=0 + intold=-1.d0 + int=0.d0 + done=.false. + + n_1 = n+n+1 + m_1 = m+m+1 + nlm = n+m+l + pi=dacos(-1.d0) + a_over_b_square = (a/b)**2 + + ! Calcul first term of the sequence + + term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1)) + expo=0.5d0*dfloat(nlm+1) + term_rap = term_a / (2.d0*gam)**expo + + s_0_0=term_rap*a**(n)*b**(m) + if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0) + + ! Initialise the first recurence terme for the q loop + s_q_0 = s_0_0 + + + mk = dble(m) + ! Loop over q for the convergence of the sequence + do while (.not.done) + + ! Init + s_q_k=s_q_0 + sum=s_q_0 + + if (q>300) then + stop 'pseudopot.f90 : q > 300' + endif + + qk = dble(q) + two_qkmp1 = 2.d0*(qk+mk)+1.d0 + do k=0,q-1 + s_q_k = two_qkmp1*qk*inverses(k)*s_q_k + sum=sum+s_q_k + two_qkmp1 = two_qkmp1-2.d0 + qk = qk-1.d0 + enddo + inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1)) +! do k=0,q +! sum=sum+s_q_k +! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k +! enddo + + int=int+sum + + if(dabs(int-intold).lt.1d-15)then + done=.true. + else + + !Compute the s_q+1_0 +! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam) + s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam) + + if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0) + ! Increment q + q=q+1 + intold=int + endif + + enddo + + int_prod_bessel=int*freal + + return + endif + + if(a.eq.0.d0.and.b.ne.0.d0)then + + int = int_prod_bessel_loc(l,gam,m,b) + int_prod_bessel=int*freal + return + endif + + if(a.ne.0.d0.and.b.eq.0.d0)then + + int = int_prod_bessel_loc(l,gam,n,a) + int_prod_bessel=int*freal + return + + endif + + stop 'pb in int_prod_bessel!!' +end + +double precision function int_prod_bessel_large(l,gam,n,m,a,b,arg) + implicit none + integer n,m,i,npts,l + double precision gam,a,b + double precision sum,x,bessel_mod,u,factor,arg + double precision xq(100),wq(100) + + u=(a+b)/(2.d0*dsqrt(gam)) + factor=dexp(u*u-arg)/dsqrt(gam) + +xq(1)= 5.38748089001123 +xq(2)= 4.60368244955074 +xq(3)= 3.94476404011563 +xq(4)= 3.34785456738322 +xq(5)= 2.78880605842813 +xq(6)= 2.25497400208928 +xq(7)= 1.73853771211659 +xq(8)= 1.23407621539532 +xq(9)= 0.737473728545394 +xq(10)= 0.245340708300901 +xq(11)=-0.245340708300901 +xq(12)=-0.737473728545394 +xq(13)=-1.23407621539532 +xq(14)=-1.73853771211659 +xq(15)=-2.25497400208928 +xq(16)=-2.78880605842813 +xq(17)=-3.34785456738322 +xq(18)=-3.94476404011563 +xq(19)=-4.60368244955074 +xq(20)=-5.38748089001123 +wq(1)= 2.229393645534151E-013 +wq(2)= 4.399340992273176E-010 +wq(3)= 1.086069370769280E-007 +wq(4)= 7.802556478532063E-006 +wq(5)= 2.283386360163528E-004 +wq(6)= 3.243773342237853E-003 +wq(7)= 2.481052088746362E-002 +wq(8)= 0.109017206020022 +wq(9)= 0.286675505362834 +wq(10)= 0.462243669600610 +wq(11)= 0.462243669600610 +wq(12)= 0.286675505362834 +wq(13)= 0.109017206020022 +wq(14)= 2.481052088746362E-002 +wq(15)= 3.243773342237853E-003 +wq(16)= 2.283386360163528E-004 +wq(17)= 7.802556478532063E-006 +wq(18)= 1.086069370769280E-007 +wq(19)= 4.399340992273176E-010 +wq(20)= 2.229393645534151E-013 + + npts=20 +! call gauher(xq,wq,npts) + + sum=0.d0 + do i=1,npts + x=(xq(i)+u)/dsqrt(gam) + sum=sum+wq(i)*x**l*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x) + enddo + int_prod_bessel_large=sum*factor +end + +!! Calculation of +!! +!! I= \int dx x**l *exp(-gam*x**2) M_n(ax) +!! +!! M_n(x) modified spherical bessel function +!! +double precision function int_prod_bessel_loc(l,gam,n,a) + implicit none + integer n,k,l,kcp + double precision gam,a + double precision int,intold,coef_nk,crochet,dble_fact, fact, pi, expo + double precision :: f_0, f_k + logical done + + pi=dacos(-1.d0) + intold=-1.d0 + done=.false. + int=0 + + ! Int f_0 + coef_nk=1.d0/dble_fact( n+n+1 ) + expo=0.5d0*dfloat(n+l+1) + crochet=dble_fact(n+l-1)/(gam+gam)**expo + if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(0.5d0*pi) + + f_0 = coef_nk*a**n*crochet + + k=0 + + f_k=f_0 + do while (.not.done) + + int=int+f_k + +! f_k = f_k*(a**2*(2*(k+1)+n+l-1)) / (2*(k+1)*(2*(n+k+1)+1)*2*gam) + f_k = f_k*(a*a*dble(k+k+1+n+l)) / (dble((k+k+2)*(4*(n+k+1)+2))*gam) + + if(dabs(int-intold).lt.1d-15)then + done=.true. + else + k=k+1 + intold=int + endif + + enddo + + int_prod_bessel_loc=int +end + + double precision function int_prod_bessel_num(l,gam,n,m,a,b) + implicit none + integer n,m,l,i,npoints + double precision gam,a,b + double precision sum,dx,x,bessel_mod + sum=0.d0 + npoints=20000 + dx=30.d0/npoints + do i=1,npoints + x=(i-1)*dx+0.5d0*dx + sum=sum+dx*x**l*dexp(-gam*x**2)*bessel_mod(a*x,n)*bessel_mod(b*x,m) + enddo + int_prod_bessel_num=sum + end + + +! l,m : Y(l,m) parameters +! c(3) : pseudopotential center +! a(3) : Atomic Orbital center +! n_a(3) : Powers of x,y,z in the Atomic Orbital +! g_a : Atomic Orbital exponent +! r : Distance between the Atomic Orbital center and the considered point +double precision function ylm_orb(l,m,c,a,n_a,g_a,r) +implicit none +integer lmax_max +integer l,m +double precision a(3),g_a,c(3) +double precision prod,binom_func,accu,bigI,ylm,bessel_mod +double precision theta_AC0,phi_AC0,ac,ac2,factor,fourpi,arg,r,areal +integer ntotA,mu,k1,k2,k3,lambda +integer n_a(3) +double precision y, f1, f2 +double precision, allocatable :: array_coefs_A(:,:) + +ac2=(a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2 +ac=dsqrt(ac2) +arg=g_a*(ac2+r*r) +fourpi=4.d0*dacos(-1.d0) +factor=fourpi*dexp(-arg) +areal=2.d0*g_a*ac +ntotA=n_a(1)+n_a(2)+n_a(3) + + +if(ac.eq.0.d0)then + ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3)) + return +else + + theta_AC0=dacos( (a(3)-c(3))/ac ) + phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac) + + allocate (array_coefs_A(0:ntotA,3)) + do k1=0,n_a(1) + array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1)*r**(k1) + enddo + do k2=0,n_a(2) + array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2)*r**(k2) + enddo + do k3=0,n_a(3) + array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)*r**(k3) + enddo + + accu=0.d0 + do lambda=0,l+ntotA + do mu=-lambda,lambda + y = ylm(lambda,mu,theta_AC0,phi_AC0) + if (y == 0.d0) then + cycle + endif + do k3=0,n_a(3) + f1 = y*array_coefs_A(k3,3) + if (f1 == 0.d0) cycle + do k2=0,n_a(2) + f2 = f1*array_coefs_A(k2,2) + if (f2 == 0.d0) cycle + do k1=0,n_a(1) + prod=f2*array_coefs_A(k1,1)*bigI(lambda,mu,l,m,k1,k2,k3) + if (prod == 0.d0) then + cycle + endif + if (areal*r < 100.d0) then ! overflow! + accu=accu+prod*bessel_mod(areal*r,lambda) + endif + enddo + enddo + enddo + enddo + enddo + ylm_orb=factor*accu + deallocate (array_coefs_A) + return +endif + +end diff --git a/src/ao_one_e_ints/spread_dipole_ao.irp.f b/src/ao_one_e_ints/spread_dipole_ao.irp.f new file mode 100644 index 00000000..c52d0548 --- /dev/null +++ b/src/ao_one_e_ints/spread_dipole_ao.irp.f @@ -0,0 +1,376 @@ + BEGIN_PROVIDER [ double precision, ao_spread_x, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_spread_y, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_spread_z, (ao_num,ao_num)] + BEGIN_DOC + ! * array of the integrals of AO_i * x^2 AO_j + ! + ! * array of the integrals of AO_i * y^2 AO_j + ! + ! * array of the integrals of AO_i * z^2 AO_j + END_DOC + implicit none + integer :: i,j,n,l + double precision :: f, tmp + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: lower_exp_val, dx, c,accu_x,accu_y,accu_z + dim1=500 + lower_exp_val = 40.d0 + ao_spread_x= 0.d0 + ao_spread_y= 0.d0 + ao_spread_z= 0.d0 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_spread_x,ao_spread_y,ao_spread_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1,lower_exp_val) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + accu_x = 0.d0 + accu_y = 0.d0 + accu_z = 0.d0 + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + c = ao_coef_normalized_ordered_transp(n,j)*ao_coef_normalized_ordered_transp(l,i) + beta = ao_expo_ordered_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) + call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1) + accu_x += c*tmp*overlap_y*overlap_z + call overlap_bourrin_spread(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1) + accu_y += c*tmp*overlap_x*overlap_z + call overlap_bourrin_spread(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1) + accu_z += c*tmp*overlap_y*overlap_x + enddo + enddo + ao_spread_x(i,j) = accu_x + ao_spread_y(i,j) = accu_y + ao_spread_z(i,j) = accu_z + enddo + enddo + !$OMP END PARALLEL DO + END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, ao_dipole_x, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_dipole_y, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_dipole_z, (ao_num,ao_num)] + BEGIN_DOC + ! * array of the integrals of AO_i * x AO_j + ! + ! * array of the integrals of AO_i * y AO_j + ! + ! * array of the integrals of AO_i * z AO_j + END_DOC + implicit none + integer :: i,j,n,l + double precision :: f, tmp + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z,accu_x,accu_y,accu_z + double precision :: alpha, beta + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: lower_exp_val, dx, c + dim1=500 + lower_exp_val = 40.d0 + ao_dipole_x= 0.d0 + ao_dipole_y= 0.d0 + ao_dipole_z= 0.d0 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_dipole_x,ao_dipole_y,ao_dipole_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1,lower_exp_val) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + accu_x = 0.d0 + accu_y = 0.d0 + accu_z = 0.d0 + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + beta = ao_expo_ordered_transp(l,i) + c = ao_coef_normalized_ordered_transp(l,i)*ao_coef_normalized_ordered_transp(n,j) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) + + call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1) + accu_x = accu_x + c*tmp*overlap_y*overlap_z + call overlap_bourrin_dipole(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1) + accu_y = accu_y + c*tmp*overlap_x*overlap_z + call overlap_bourrin_dipole(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1) + accu_z = accu_z + c*tmp*overlap_y*overlap_x + enddo + enddo + ao_dipole_x(i,j) = accu_x + ao_dipole_y(i,j) = accu_y + ao_dipole_z(i,j) = accu_z + enddo + enddo + !$OMP END PARALLEL DO + END_PROVIDER + + BEGIN_PROVIDER [ double precision, ao_deriv_1_x, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_deriv_1_y, (ao_num,ao_num)] + &BEGIN_PROVIDER [ double precision, ao_deriv_1_z, (ao_num,ao_num)] + BEGIN_DOC + ! * array of the integrals of AO_i * d/dx AO_j + ! + ! * array of the integrals of AO_i * d/dy AO_j + ! + ! * array of the integrals of AO_i * d/dz AO_j + END_DOC + implicit none + integer :: i,j,n,l + double precision :: f, tmp + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: lower_exp_val, dx, c,accu_x,accu_y,accu_z + integer :: i_component + dim1=500 + lower_exp_val = 40.d0 + ao_deriv_1_x= 0.d0 + ao_deriv_1_y= 0.d0 + ao_deriv_1_z= 0.d0 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,dx,tmp,c,i_component,accu_x,accu_y,accu_z) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_deriv_1_x,ao_deriv_1_y,ao_deriv_1_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, & + !$OMP ao_expo_ordered_transp,dim1,lower_exp_val) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + do i= 1,ao_num + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + accu_x = 0.d0 + accu_y = 0.d0 + accu_z = 0.d0 + do n = 1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(n,j) + do l = 1, ao_prim_num(i) + beta = ao_expo_ordered_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) + c = ao_coef_normalized_ordered_transp(l,i) * ao_coef_normalized_ordered_transp(n,j) + i_component = 1 + call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1) + accu_x += c*(tmp*overlap_y*overlap_z) + i_component = 2 + call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1) + accu_y += c*(tmp*overlap_x*overlap_z) + i_component = 3 + call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1) + accu_z += c*(tmp*overlap_y*overlap_x) + enddo + enddo + ao_deriv_1_x(i,j) = accu_x + ao_deriv_1_y(i,j) = accu_y + ao_deriv_1_z(i,j) = accu_z + enddo + enddo + !$OMP END PARALLEL DO + END_PROVIDER + + + + + subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + BEGIN_DOC +! Computes the following integral : +! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] +! needed for the dipole and those things + END_DOC + implicit none + integer :: i,j,k,l + integer,intent(in) :: power_A,power_B + double precision, intent(in) :: lower_exp_val + double precision,intent(in) :: A_center, B_center,alpha,beta + double precision, intent(out) :: overlap_x,dx + integer, intent(in) :: nx + double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho + double precision :: P_center,pouet_timy + if(power_A.lt.0.or.power_B.lt.0)then + overlap_x = 0.d0 + dx = 0.d0 + return + endif + p = alpha + beta + p_inv= 1.d0/p + rho = alpha * beta * p_inv + dist = (A_center - B_center)*(A_center - B_center) + P_center = (alpha * A_center + beta * B_center) * p_inv + factor = dexp(-rho * dist) + if(factor.lt.0.000001d0)then +! print*,'factor = ',factor + dx = 0.d0 + overlap_x = 0.d0 + return + endif + pouet_timy = dsqrt(lower_exp_val/p) + x_min = P_center - pouet_timy + x_max = P_center + pouet_timy + domain = x_max-x_min + dx = domain/dble(nx) + overlap_x = 0.d0 + x = x_min + do i = 1, nx + x += dx + overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center)) * x * x + enddo + overlap_x *= factor * dx + + end + + + subroutine overlap_bourrin_dipole(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) +! compute the following integral : +! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] +! needed for the dipole and those things + implicit none + integer :: i,j,k,l + integer,intent(in) :: power_A,power_B + double precision, intent(in) :: lower_exp_val + double precision,intent(in) :: A_center, B_center,alpha,beta + double precision, intent(out) :: overlap_x,dx + integer, intent(in) :: nx + double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho + double precision :: P_center + if(power_A.lt.0.or.power_B.lt.0)then + overlap_x = 0.d0 + dx = 0.d0 + return + endif + p = alpha + beta + p_inv= 1.d0/p + rho = alpha * beta * p_inv + dist = (A_center - B_center)*(A_center - B_center) + P_center = (alpha * A_center + beta * B_center) * p_inv + factor = dexp(-rho * dist) + if(power_B == 0 .and. power_A ==0)then + double precision :: F_integral + overlap_x = P_center * F_integral(0,p) * factor + dx = 0.d0 + return + endif + double precision :: pouet_timy + + pouet_timy = dsqrt(lower_exp_val/p) + x_min = P_center - pouet_timy + x_max = P_center + pouet_timy + domain = x_max-x_min + dx = domain/dble(nx) + overlap_x = 0.d0 + x = x_min + do i = 1, nx + x += dx + overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center)) * x + enddo + overlap_x *= factor * dx + + end + + subroutine overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,overlap_x,nx) + implicit none + integer :: i,j,k,l + integer,intent(in) :: power_A(3),power_B(3),i_component + double precision,intent(in) :: A_center(3), B_center(3),alpha,beta,lower_exp_val + double precision, intent(out) :: overlap_x,dx + integer, intent(in) :: nx + double precision :: overlap_first, overlap_second +! computes : = (a_x_i - 2 alpha ) + + call overlap_bourrin_x(A_center(i_component),B_center(i_component),alpha,beta,power_A(i_component)-1,power_B(i_component),overlap_first,lower_exp_val,dx,nx) + call overlap_bourrin_x(A_center(i_component),B_center(i_component),alpha,beta,power_A(i_component)+1,power_B(i_component),overlap_second,lower_exp_val,dx,nx) + overlap_x = (power_A(i_component) * overlap_first - 2.d0 * alpha * overlap_second) + end + + subroutine overlap_bourrin_x(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + implicit none +! compute the following integral : +! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) ] + integer :: i,j,k,l + integer,intent(in) :: power_A,power_B + double precision, intent(in) :: lower_exp_val + double precision,intent(in) :: A_center, B_center,alpha,beta + double precision, intent(out) :: overlap_x,dx + integer, intent(in) :: nx + double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho + double precision :: P_center,pouet_timy + if(power_A.lt.0.or.power_B.lt.0)then + overlap_x = 0.d0 + dx = 0.d0 + return + endif + p = alpha + beta + p_inv= 1.d0/p + rho = alpha * beta * p_inv + dist = (A_center - B_center)*(A_center - B_center) + P_center = (alpha * A_center + beta * B_center) * p_inv + factor = dexp(-rho * dist) + if(factor.lt.0.000001d0)then + dx = 0.d0 + overlap_x = 0.d0 + return + endif + + pouet_timy = dsqrt(lower_exp_val/p) + x_min = P_center - pouet_timy + x_max = P_center + pouet_timy + domain = x_max-x_min + dx = domain/dble(nx) + overlap_x = 0.d0 + x = x_min + do i = 1, nx + x += dx + overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center)) + enddo + overlap_x *= factor * dx + end + diff --git a/src/ao_two_e_erf_ints/EZFIO.cfg b/src/ao_two_e_erf_ints/EZFIO.cfg new file mode 100644 index 00000000..0af0e1d8 --- /dev/null +++ b/src/ao_two_e_erf_ints/EZFIO.cfg @@ -0,0 +1,13 @@ +[io_ao_two_e_integrals_erf] +type: Disk_access +doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[mu_erf] +type: double precision +doc: cutting of the interaction in the range separated model +interface: ezfio,provider,ocaml +default: 0.5 +ezfio_name: mu_erf + diff --git a/src/ao_two_e_erf_ints/NEED b/src/ao_two_e_erf_ints/NEED new file mode 100644 index 00000000..b30cc39d --- /dev/null +++ b/src/ao_two_e_erf_ints/NEED @@ -0,0 +1 @@ +ao_two_e_ints diff --git a/src/ao_two_e_erf_ints/README.rst b/src/ao_two_e_erf_ints/README.rst new file mode 100644 index 00000000..45c72b84 --- /dev/null +++ b/src/ao_two_e_erf_ints/README.rst @@ -0,0 +1,19 @@ +====================== +ao_two_e_erf_ints +====================== + +Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function. + + +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + diff --git a/src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f b/src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f new file mode 100644 index 00000000..ded49233 --- /dev/null +++ b/src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f @@ -0,0 +1,194 @@ +subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_two_e_integrals_erf_in_map_slave(0,i) +end + + +subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_two_e_integrals_erf_in_map_slave(1,i) +end + + + + + +subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + + integer, intent(in) :: thread, iproc + + integer :: j,l,n_integrals + integer :: rc + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer :: worker_id, task_id + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + character*(64) :: state + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) + + + do + integer, external :: get_task_from_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then + exit + endif + if (task_id == 0) exit + read(task,*) j, l + integer, external :: task_done_to_taskserver + call compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then + stop 'Unable to send task_done' + endif + call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + enddo + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + deallocate( buffer_i, buffer_value ) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + +end + + +subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Collects results from the AO integral calculation + END_DOC + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer :: j,l,n_integrals + integer :: rc + + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + + integer*8 :: control, accu, sze + integer :: task_id, more + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + sze = ao_num*ao_num + allocate ( buffer_i(sze), buffer_value(sze) ) + + accu = 0_8 + more = 1 + do while (more == 1) + + rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) + if (rc == -1) then + n_integrals = 0 + return + endif + if (rc /= 4) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' + stop 'error' + endif + + if (n_integrals >= 0) then + + if (n_integrals > sze) then + deallocate (buffer_value, buffer_i) + sze = n_integrals + allocate (buffer_value(sze), buffer_i(sze)) + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) + if (rc /= key_kind*n_integrals) then + print *, rc, key_kind, n_integrals + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif +IRP_ENDIF + + + call insert_into_ao_integrals_erf_map(n_integrals,buffer_i,buffer_value) + accu += n_integrals + if (task_id /= 0) then + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then + stop 'Unable to delete task' + endif + endif + endif + + enddo + + deallocate( buffer_i, buffer_value ) + + integer (map_size_kind) :: get_ao_erf_map_size + control = get_ao_erf_map_size(ao_integrals_erf_map) + + if (control /= accu) then + print *, '' + print *, irp_here + print *, 'Control : ', control + print *, 'Accu : ', accu + print *, 'Some integrals were lost during the parallel computation.' + print *, 'Try to reduce the number of threads.' + stop + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end + diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f new file mode 100644 index 00000000..b3d56c41 --- /dev/null +++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f @@ -0,0 +1,285 @@ +use map_module + +!! AO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ] + implicit none + BEGIN_DOC + ! |AO| integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) + sze = key_max + call map_init(ao_integrals_erf_map,sze) + print*, 'AO map initialized : ', sze +END_PROVIDER + + BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_min ] +&BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the AOs for which the integrals are in the cache + END_DOC + ao_integrals_erf_cache_min = max(1,ao_num - 63) + ao_integrals_erf_cache_max = ao_num + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ] + use map_module + implicit none + BEGIN_DOC + ! Cache of |AO| integrals for fast access + END_DOC + PROVIDE ao_two_e_integrals_erf_in_map + integer :: i,j,k,l,ii + integer(key_kind) :: idx + real(integral_kind) :: integral + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do k=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(ao_integrals_erf_map,idx,integral) + ii = l-ao_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) + ao_integrals_erf_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values) + use map_module + implicit none + BEGIN_DOC + ! Create new entry into |AO| map + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + + call map_append(ao_integrals_erf_map, buffer_i, buffer_values, n_integrals) +end + +double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result) + use map_module + implicit none + BEGIN_DOC + ! Gets one |AO| two-electron integral from the |AO| map + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + type(map_type), intent(inout) :: map + integer :: ii + real(integral_kind) :: tmp + PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min + !DIR$ FORCEINLINE + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + tmp = 0.d0 + else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then + tmp = 0.d0 + else + ii = l-ao_integrals_erf_cache_min + ii = ior(ii, k-ao_integrals_erf_cache_min) + ii = ior(ii, j-ao_integrals_erf_cache_min) + ii = ior(ii, i-ao_integrals_erf_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + tmp = tmp + else + ii = l-ao_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) + tmp = ao_integrals_erf_cache(ii) + endif + endif + result = tmp +end + + +subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val) + use map_module + BEGIN_DOC + ! Gets multiple |AO| two-electron integral from the |AO| map . + ! All i are retrieved for j,k,l fixed. + END_DOC + implicit none + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + + integer :: i + integer(key_kind) :: hash + double precision :: thresh + PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map + thresh = ao_integrals_threshold + + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + double precision :: get_ao_two_e_integral_erf + do i=1,sze + out_val(i) = get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map) + enddo + +end + +subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + use map_module + implicit none + BEGIN_DOC + ! Gets multiple |AO| two-electron integrals from the |AO| map . + ! All non-zero i are retrieved for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + integer, intent(out) :: out_val_index(sze),non_zero_int + + integer :: i + integer(key_kind) :: hash + double precision :: thresh,tmp + PROVIDE ao_two_e_integrals_erf_in_map + thresh = ao_integrals_threshold + + non_zero_int = 0 + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + non_zero_int = 0 + do i=1,sze + integer, external :: ao_l4 + double precision, external :: ao_two_e_integral_erf + !DIR$ FORCEINLINE + if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh) then + cycle + endif + call two_e_integrals_index(i,j,k,l,hash) + call map_get(ao_integrals_erf_map, hash,tmp) + if (dabs(tmp) < thresh ) cycle + non_zero_int = non_zero_int+1 + out_val_index(non_zero_int) = i + out_val(non_zero_int) = tmp + enddo + +end + + +function get_ao_erf_map_size() + implicit none + integer (map_size_kind) :: get_ao_erf_map_size + BEGIN_DOC + ! Returns the number of elements in the |AO| map + END_DOC + get_ao_erf_map_size = ao_integrals_erf_map % n_elements +end + +subroutine clear_ao_erf_map + implicit none + BEGIN_DOC + ! Frees the memory of the |AO| map + END_DOC + call map_deinit(ao_integrals_erf_map) + FREE ao_integrals_erf_map +end + + + +subroutine dump_ao_integrals_erf(filename) + use map_module + implicit none + BEGIN_DOC + ! Save to disk the |AO| erf integrals + END_DOC + character*(*), intent(in) :: filename + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, n + call ezfio_set_work_empty(.False.) + open(unit=66,file=filename,FORM='unformatted') + write(66) integral_kind, key_kind + write(66) ao_integrals_erf_map%sorted, ao_integrals_erf_map%map_size, & + ao_integrals_erf_map%n_elements + do i=0_8,ao_integrals_erf_map%map_size + write(66) ao_integrals_erf_map%map(i)%sorted, ao_integrals_erf_map%map(i)%map_size,& + ao_integrals_erf_map%map(i)%n_elements + enddo + do i=0_8,ao_integrals_erf_map%map_size + key => ao_integrals_erf_map%map(i)%key + val => ao_integrals_erf_map%map(i)%value + n = ao_integrals_erf_map%map(i)%n_elements + write(66) (key(j), j=1,n), (val(j), j=1,n) + enddo + close(66) + +end + + + +integer function load_ao_integrals_erf(filename) + implicit none + BEGIN_DOC + ! Read from disk the |AO| erf integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_ao_integrals_erf = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) ao_integrals_erf_map%sorted, ao_integrals_erf_map%map_size,& + ao_integrals_erf_map%n_elements + do i=0_8, ao_integrals_erf_map%map_size + read(66,err=99,end=99) ao_integrals_erf_map%map(i)%sorted, & + ao_integrals_erf_map%map(i)%map_size, ao_integrals_erf_map%map(i)%n_elements + call cache_map_reallocate(ao_integrals_erf_map%map(i),ao_integrals_erf_map%map(i)%map_size) + enddo + do i=0_8, ao_integrals_erf_map%map_size + key => ao_integrals_erf_map%map(i)%key + val => ao_integrals_erf_map%map(i)%value + n = ao_integrals_erf_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort(ao_integrals_erf_map) + load_ao_integrals_erf = 0 + return + 99 continue + call map_deinit(ao_integrals_erf_map) + 98 continue + stop 'Problem reading ao_integrals_erf_map file in work/' + +end + + + + diff --git a/src/ao_two_e_erf_ints/providers_ao_erf.irp.f b/src/ao_two_e_erf_ints/providers_ao_erf.irp.f new file mode 100644 index 00000000..293df29f --- /dev/null +++ b/src/ao_two_e_erf_ints/providers_ao_erf.irp.f @@ -0,0 +1,125 @@ + +BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ] + implicit none + use f77_zmq + use map_module + BEGIN_DOC + ! Map of Atomic integrals + ! i(r1) j(r2) 1/r12 k(r1) l(r2) + END_DOC + + integer :: i,j,k,l + double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + include 'utils/constants.include.F' + + ! For integrals file + integer(key_kind),allocatable :: buffer_i(:) + integer,parameter :: size_buffer = 1024*64 + real(integral_kind),allocatable :: buffer_value(:) + + integer :: n_integrals, rc + integer :: kk, m, j1, i1, lmax + character*(64) :: fmt + + integral = ao_two_e_integral_erf(1,1,1,1) + + double precision :: map_mb + PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf + if (read_ao_two_e_integrals_erf) then + print*,'Reading the AO ERF integrals' + call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) + print*, 'AO ERF integrals provided' + ao_two_e_integrals_erf_in_map = .True. + return + endif + + print*, 'Providing the AO ERF integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals_erf') + + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + integer, external :: add_task_to_taskserver + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to server' + endif + enddo + deallocate(task) + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull) + else + call ao_two_e_integrals_erf_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals_erf') + + + print*, 'Sorting the map' + call map_sort(ao_integrals_erf_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_erf_map_size, ao_erf_map_size + ao_erf_map_size = get_ao_erf_map_size() + + print*, 'AO ERF integrals provided:' + print*, ' Size of AO ERF map : ', map_mb(ao_integrals_erf_map) ,'MB' + print*, ' Number of AO ERF integrals :', ao_erf_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + + ao_two_e_integrals_erf_in_map = .True. + + if (write_ao_two_e_integrals_erf) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) + call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read") + endif + +END_PROVIDER + + + + +BEGIN_PROVIDER [ double precision, ao_two_e_integral_erf_schwartz,(ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! Needed to compute Schwartz inequalities + END_DOC + + integer :: i,k + double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + + ao_two_e_integral_erf_schwartz(1,1) = ao_two_e_integral_erf(1,1,1,1) + !$OMP PARALLEL DO PRIVATE(i,k) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED (ao_num,ao_two_e_integral_erf_schwartz) & + !$OMP SCHEDULE(dynamic) + do i=1,ao_num + do k=1,i + ao_two_e_integral_erf_schwartz(i,k) = dsqrt(ao_two_e_integral_erf(i,k,i,k)) + ao_two_e_integral_erf_schwartz(k,i) = ao_two_e_integral_erf_schwartz(i,k) + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + diff --git a/src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f b/src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f new file mode 100644 index 00000000..4b0cfad0 --- /dev/null +++ b/src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f @@ -0,0 +1,18 @@ +subroutine save_erf_two_e_integrals_ao + implicit none + integer :: i,j,k,l + PROVIDE ao_two_e_integrals_erf_in_map + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) + call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read') +end + +subroutine save_erf_two_e_ints_ao_into_ints_ao + implicit none + integer :: i,j,k,l + PROVIDE ao_two_e_integrals_erf_in_map + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') +end + diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f new file mode 100644 index 00000000..24a48e32 --- /dev/null +++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f @@ -0,0 +1,649 @@ +double precision function ao_two_e_integral_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision :: ao_two_e_integral_schwartz_accel_erf + + if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then + ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l) + return + endif + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral_erf = 0.d0 + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral_erf + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI_erf + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + +end + +double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision, allocatable :: schwartz_kl(:,:) + double precision :: schwartz_ij + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral_schwartz_accel_erf = 0.d0 + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold + + allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) + + double precision :: coef3 + double precision :: coef2 + double precision :: p_inv,q_inv + double precision :: coef1 + double precision :: coef4 + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + schwartz_kl(s,r) = general_primitive_integral_erf(dim1, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + * coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + schwartz_ij = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + P_new,P_center,fact_p,pp,p_inv,iorder_p) * & + coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + double precision :: general_primitive_integral_erf + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI_erf + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) + schwartz_kl(s,r) = ERI_erf( & + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + K_power(1),L_power(1),K_power(1),L_power(1), & + K_power(2),L_power(2),K_power(2),L_power(2), & + K_power(3),L_power(3),K_power(3),L_power(3)) * & + coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + schwartz_ij = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& + I_power(1),J_power(1),I_power(1),J_power(1), & + I_power(2),J_power(2),I_power(2),J_power(2), & + I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + deallocate (schwartz_kl) + +end + + +subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) + implicit none + use map_module + + BEGIN_DOC + ! Compute AO 1/r12 integrals for all i and fixed j,k,l + END_DOC + + include 'utils/constants.include.F' + integer, intent(in) :: j,k,l,sze + real(integral_kind), intent(out) :: buffer_value(sze) + double precision :: ao_two_e_integral_erf + + integer :: i + + if (ao_overlap_abs(j,l) < thresh) then + buffer_value = 0._integral_kind + return + endif + if (ao_two_e_integral_erf_schwartz(j,l) < thresh ) then + buffer_value = 0._integral_kind + return + endif + + do i = 1, ao_num + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + buffer_value(i) = 0._integral_kind + cycle + endif + if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh ) then + buffer_value(i) = 0._integral_kind + cycle + endif + !DIR$ FORCEINLINE + buffer_value(i) = ao_two_e_integral_erf(i,k,j,l) + enddo + +end + +double precision function general_primitive_integral_erf(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + implicit none + BEGIN_DOC + ! Computes the integral where p,q,r,s are Gaussian primitives + END_DOC + integer,intent(in) :: dim + include 'utils/constants.include.F' + double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv + double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv + integer, intent(in) :: iorder_p(3) + integer, intent(in) :: iorder_q(3) + + double precision :: r_cut,gama_r_cut,rho,dist + double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) + integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz + double precision :: bla + integer :: ix,iy,iz,jx,jy,jz,i + double precision :: a,b,c,d,e,f,accu,pq,const + double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 + integer :: n_pt_tmp,n_pt_out, iorder + double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) + + general_primitive_integral_erf = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly + + ! Gaussian Product + ! ---------------- + double precision :: p_plus_q + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + pq = p_inv*0.5d0*q_inv + + pq_inv = 0.5d0/p_plus_q + p10_1 = q*pq ! 1/(2p) + p01_1 = p*pq ! 1/(2q) + pq_inv_2 = pq_inv+pq_inv + p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) + p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) + + + accu = 0.d0 + iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) + !DIR$ VECTOR ALIGNED + do ix=0,iorder + Ix_pol(ix) = 0.d0 + enddo + n_Ix = 0 + do ix = 0, iorder_p(1) + if (abs(P_new(ix,1)) < thresh) cycle + a = P_new(ix,1) + do jx = 0, iorder_q(1) + d = a*Q_new(jx,1) + if (abs(d) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) + !DEC$ FORCEINLINE + call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) + enddo + enddo + if (n_Ix == -1) then + return + endif + iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) + !DIR$ VECTOR ALIGNED + do ix=0, iorder + Iy_pol(ix) = 0.d0 + enddo + n_Iy = 0 + do iy = 0, iorder_p(2) + if (abs(P_new(iy,2)) > thresh) then + b = P_new(iy,2) + do jy = 0, iorder_q(2) + e = b*Q_new(jy,2) + if (abs(e) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) + !DEC$ FORCEINLINE + call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) + enddo + endif + enddo + if (n_Iy == -1) then + return + endif + + iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) + do ix=0,iorder + Iz_pol(ix) = 0.d0 + enddo + n_Iz = 0 + do iz = 0, iorder_p(3) + if (abs(P_new(iz,3)) > thresh) then + c = P_new(iz,3) + do jz = 0, iorder_q(3) + f = c*Q_new(jz,3) + if (abs(f) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) + !DEC$ FORCEINLINE + call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) + enddo + endif + enddo + if (n_Iz == -1) then + return + endif + + rho = p*q *pq_inv_2 ! le rho qui va bien + dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & + (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & + (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) + const = dist*rho + + n_pt_tmp = n_Ix+n_Iy + do i=0,n_pt_tmp + d_poly(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) + if (n_pt_tmp == -1) then + return + endif + n_pt_out = n_pt_tmp+n_Iz + do i=0,n_pt_out + d1(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) + double precision :: rint_sum + accu = accu + rint_sum(n_pt_out,const,d1) + + ! change p+q in dsqrt + general_primitive_integral_erf = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) +end + + +double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: + ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + END_DOC + double precision, intent(in) :: delta,gama,alpha,beta + integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 + integer :: i,j,k,l,n_pt + integer :: n_pt_sup + double precision :: p,q,denom,coeff + double precision :: I_f + integer :: nx,ny,nz + include 'utils/constants.include.F' + nx = a_x+b_x+c_x+d_x + if(iand(nx,1) == 1) then + ERI_erf = 0.d0 + return + endif + + ny = a_y+b_y+c_y+d_y + if(iand(ny,1) == 1) then + ERI_erf = 0.d0 + return + endif + + nz = a_z+b_z+c_z+d_z + if(iand(nz,1) == 1) then + ERI_erf = 0.d0 + return + endif + + ASSERT (alpha >= 0.d0) + ASSERT (beta >= 0.d0) + ASSERT (delta >= 0.d0) + ASSERT (gama >= 0.d0) + p = alpha + beta + q = delta + gama + double precision :: p_plus_q + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + ASSERT (p+q >= 0.d0) + n_pt = ishft( nx+ny+nz,1 ) + + coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) + if (n_pt == 0) then + ERI_erf = coeff + return + endif + + call integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + ERI_erf = I_f * coeff +end + + + +subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + BEGIN_DOC + ! calculate the integral of the polynom :: + ! I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) + ! between ( 0 ; 1) + END_DOC + + + implicit none + include 'utils/constants.include.F' + double precision :: p,q + integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: i, n_pt, j + double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 + integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz + + j = ishft(n_pt,-1) + ASSERT (n_pt > 1) + double precision :: p_plus_q + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + + pq_inv = 0.5d0/(p_plus_q) + pq_inv_2 = pq_inv + pq_inv + p10_1 = 0.5d0/p + p01_1 = 0.5d0/q + p10_2 = 0.5d0 * q /(p * p_plus_q) + p01_2 = 0.5d0 * p /(q * p_plus_q) + double precision :: B00(n_pt_max_integrals) + double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) + double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00 + ix = a_x+b_x + jx = c_x+d_x + iy = a_y+b_y + jy = c_y+d_y + iz = a_z+b_z + jz = c_z+d_z + sx = ix+jx + sy = iy+jy + sz = iz+jz + + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + B10(i) = p10_1 - gauleg_t2(i,j)* p10_2 + B01(i) = p01_1 - gauleg_t2(i,j)* p01_2 + B00(i) = gauleg_t2(i,j)*pq_inv + enddo + if (sx > 0) then + call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt) + else + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = 1.d0 + enddo + endif + if (sy > 0) then + call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt) + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + if (sz > 0) then + call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt) + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + I_f= 0.d0 + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + I_f += gauleg_w(i,j)*t1(i) + enddo + + + +end + + +subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) + implicit none + use map_module + BEGIN_DOC + ! Parallel client for AO integrals + END_DOC + + integer, intent(in) :: j,l + integer,intent(out) :: n_integrals + integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) + real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) + + integer :: i,k + double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + double precision :: thr + integer :: kk, m, j1, i1 + + thr = ao_integrals_threshold + + n_integrals = 0 + + j1 = j+ishft(l*l-l,-1) + do k = 1, ao_num ! r1 + i1 = ishft(k*k-k,-1) + if (i1 > j1) then + exit + endif + do i = 1, k + i1 += 1 + if (i1 > j1) then + exit + endif + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then + cycle + endif + if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then + cycle + endif + !DIR$ FORCEINLINE + integral = ao_two_e_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2 + if (abs(integral) < thr) then + cycle + endif + n_integrals += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + buffer_value(n_integrals) = integral + enddo + enddo + +end diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg new file mode 100644 index 00000000..b18c65d1 --- /dev/null +++ b/src/ao_two_e_ints/EZFIO.cfg @@ -0,0 +1,20 @@ +[io_ao_two_e_integrals] +type: Disk_access +doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[ao_integrals_threshold] +type: Threshold +doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero +interface: ezfio,provider,ocaml +default: 1.e-15 +ezfio_name: threshold_ao + +[do_direct_integrals] +type: logical +doc: Compute integrals on the fly (very slow, only for debugging) +interface: ezfio,provider,ocaml +default: False +ezfio_name: direct + diff --git a/src/ao_two_e_ints/NEED b/src/ao_two_e_ints/NEED new file mode 100644 index 00000000..ffc5e8be --- /dev/null +++ b/src/ao_two_e_ints/NEED @@ -0,0 +1,5 @@ +ao_one_e_ints +pseudo +bitmask +zmq +ao_basis diff --git a/src/ao_two_e_ints/README.rst b/src/ao_two_e_ints/README.rst new file mode 100644 index 00000000..b2b751c6 --- /dev/null +++ b/src/ao_two_e_ints/README.rst @@ -0,0 +1,17 @@ +================== +ao_two_e_ints +================== + +Here, all two-electron integrals (:math:`1/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function. + + +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + diff --git a/src/ao_two_e_ints/gauss_legendre.irp.f b/src/ao_two_e_ints/gauss_legendre.irp.f new file mode 100644 index 00000000..4bdadb6e --- /dev/null +++ b/src/ao_two_e_ints/gauss_legendre.irp.f @@ -0,0 +1,57 @@ + BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals,n_pt_max_integrals/2) ] +&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals,n_pt_max_integrals/2) ] + implicit none + BEGIN_DOC + ! t_w(i,1,k) = w(i) + ! t_w(i,2,k) = t(i) + END_DOC + integer :: i,j,l + l=0 + do i = 2,n_pt_max_integrals,2 + l = l+1 + call gauleg(0.d0,1.d0,gauleg_t2(1,l),gauleg_w(1,l),i) + do j=1,i + gauleg_t2(j,l) *= gauleg_t2(j,l) + enddo + enddo + +END_PROVIDER + +subroutine gauleg(x1,x2,x,w,n) + implicit none + BEGIN_DOC + ! Gauss-Legendre + END_DOC + integer, intent(in) :: n + double precision, intent(in) :: x1, x2 + double precision, intent (out) :: x(n),w(n) + double precision, parameter :: eps=3.d-14 + + integer :: m,i,j + double precision :: xm, xl, z, z1, p1, p2, p3, pp, dn + m=(n+1)/2 + xm=0.5d0*(x2+x1) + xl=0.5d0*(x2-x1) + dn = dble(n) + do i=1,m + z=dcos(3.141592654d0*(dble(i)-.25d0)/(dble(n)+.5d0)) + z1 = z+1.d0 + do while (dabs(z-z1) > eps) + p1=1.d0 + p2=0.d0 + do j=1,n + p3=p2 + p2=p1 + p1=(dble(j+j-1)*z*p2-dble(j-1)*p3)/j + enddo + pp=dn*(z*p1-p2)/(z*z-1.d0) + z1=z + z=z1-p1/pp + end do + x(i)=xm-xl*z + x(n+1-i)=xm+xl*z + w(i)=(xl+xl)/((1.d0-z*z)*pp*pp) + w(n+1-i)=w(i) + enddo +end + diff --git a/src/ao_two_e_ints/integrals_in_map_slave.irp.f b/src/ao_two_e_ints/integrals_in_map_slave.irp.f new file mode 100644 index 00000000..a91bdecb --- /dev/null +++ b/src/ao_two_e_ints/integrals_in_map_slave.irp.f @@ -0,0 +1,244 @@ +subroutine ao_two_e_integrals_in_map_slave_tcp(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_two_e_integrals_in_map_slave(0,i) +end + + +subroutine ao_two_e_integrals_in_map_slave_inproc(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_two_e_integrals_in_map_slave(1,i) +end + + +subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + use f77_zmq + use map_module + implicit none + BEGIN_DOC +! Push integrals in the push socket + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer, intent(in) :: n_integrals + integer(key_kind), intent(in) :: buffer_i(*) + real(integral_kind), intent(in) :: buffer_value(*) + integer, intent(in) :: task_id + integer :: rc + + rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) + if (rc /= key_kind*n_integrals) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)' + stop 'error' + endif + +IRP_IF ZMQ_PUSH +IRP_ELSE + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif +IRP_ENDIF +end + + + + + +subroutine ao_two_e_integrals_in_map_slave(thread,iproc) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + + integer, intent(in) :: thread, iproc + + integer :: j,l,n_integrals + integer :: rc + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer :: worker_id, task_id + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + character*(64) :: state + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) + + + do + integer, external :: get_task_from_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then + exit + endif + if (task_id == 0) exit + read(task,*) j, l + integer, external :: task_done_to_taskserver + call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then + stop 'Unable to send task_done' + endif + call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + enddo + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + deallocate( buffer_i, buffer_value ) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + +end + + +subroutine ao_two_e_integrals_in_map_collector(zmq_socket_pull) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Collects results from the AO integral calculation + END_DOC + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer :: j,l,n_integrals + integer :: rc + + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + + integer*8 :: control, accu, sze + integer :: task_id, more + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + sze = ao_num*ao_num + allocate ( buffer_i(sze), buffer_value(sze) ) + + accu = 0_8 + more = 1 + do while (more == 1) + + rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) + if (rc == -1) then + n_integrals = 0 + return + endif + if (rc /= 4) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' + stop 'error' + endif + + if (n_integrals >= 0) then + + if (n_integrals > sze) then + deallocate (buffer_value, buffer_i) + sze = n_integrals + allocate (buffer_value(sze), buffer_i(sze)) + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) + if (rc /= key_kind*n_integrals) then + print *, rc, key_kind, n_integrals + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif +IRP_ENDIF + + + call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) + accu += n_integrals + if (task_id /= 0) then + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then + stop 'Unable to delete task' + endif + endif + endif + + enddo + + deallocate( buffer_i, buffer_value ) + + integer (map_size_kind) :: get_ao_map_size + control = get_ao_map_size(ao_integrals_map) + + if (control /= accu) then + print *, '' + print *, irp_here + print *, 'Control : ', control + print *, 'Accu : ', accu + print *, 'Some integrals were lost during the parallel computation.' + print *, 'Try to reduce the number of threads.' + stop + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end + diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f new file mode 100644 index 00000000..63f9730d --- /dev/null +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -0,0 +1,375 @@ +use map_module + +!! AO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), ao_integrals_map ] + implicit none + BEGIN_DOC + ! AO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) + sze = key_max + call map_init(ao_integrals_map,sze) + print*, 'AO map initialized : ', sze +END_PROVIDER + +subroutine two_e_integrals_index(i,j,k,l,i1) + use map_module + implicit none + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+shiftr(r*r-r,1) + q = min(j,l) + s = max(j,l) + q = q+shiftr(s*s-s,1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+shiftr(i2*i2-i2,1) +end + +subroutine two_e_integrals_index_reverse(i,j,k,l,i1) + use map_module + implicit none + integer, intent(out) :: i(8),j(8),k(8),l(8) + integer(key_kind), intent(in) :: i1 + integer(key_kind) :: i2,i3 + i = 0 + i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0)) + l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) + i3 = i1 - shiftr(i2*i2-i2,1) + k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) + j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4) + i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4) + + !ijkl + i(2) = i(1) !ilkj + j(2) = l(1) + k(2) = k(1) + l(2) = j(1) + + i(3) = k(1) !kjil + j(3) = j(1) + k(3) = i(1) + l(3) = l(1) + + i(4) = k(1) !klij + j(4) = l(1) + k(4) = i(1) + l(4) = j(1) + + i(5) = j(1) !jilk + j(5) = i(1) + k(5) = l(1) + l(5) = k(1) + + i(6) = j(1) !jkli + j(6) = k(1) + k(6) = l(1) + l(6) = i(1) + + i(7) = l(1) !lijk + j(7) = i(1) + k(7) = j(1) + l(7) = k(1) + + i(8) = l(1) !lkji + j(8) = k(1) + k(8) = j(1) + l(8) = i(1) + + integer :: ii, jj + do ii=2,8 + do jj=1,ii-1 + if ( (i(ii) == i(jj)).and. & + (j(ii) == j(jj)).and. & + (k(ii) == k(jj)).and. & + (l(ii) == l(jj)) ) then + i(ii) = 0 + exit + endif + enddo + enddo + do ii=1,8 + if (i(ii) /= 0) then + call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) + if (i1 /= i2) then + print *, i1, i2 + print *, i(ii), j(ii), k(ii), l(ii) + stop 'two_e_integrals_index_reverse failed' + endif + endif + enddo + + +end + + BEGIN_PROVIDER [ integer, ao_integrals_cache_min ] +&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the AOs for which the integrals are in the cache + END_DOC + ao_integrals_cache_min = max(1,ao_num - 63) + ao_integrals_cache_max = ao_num + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of AO integrals for fast access + END_DOC + PROVIDE ao_two_e_integrals_in_map + integer :: i,j,k,l,ii + integer(key_kind) :: idx + real(integral_kind) :: integral + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=ao_integrals_cache_min,ao_integrals_cache_max + do k=ao_integrals_cache_min,ao_integrals_cache_max + do j=ao_integrals_cache_min,ao_integrals_cache_max + do i=ao_integrals_cache_min,ao_integrals_cache_max + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(ao_integrals_map,idx,integral) + ii = l-ao_integrals_cache_min + ii = ior( shiftl(ii,6), k-ao_integrals_cache_min) + ii = ior( shiftl(ii,6), j-ao_integrals_cache_min) + ii = ior( shiftl(ii,6), i-ao_integrals_cache_min) + ao_integrals_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) + use map_module + implicit none + BEGIN_DOC + ! Gets one AO bi-electronic integral from the AO map + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + type(map_type), intent(inout) :: map + integer :: ii + real(integral_kind) :: tmp + PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min + !DIR$ FORCEINLINE + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + tmp = 0.d0 + else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then + tmp = 0.d0 + else + ii = l-ao_integrals_cache_min + ii = ior(ii, k-ao_integrals_cache_min) + ii = ior(ii, j-ao_integrals_cache_min) + ii = ior(ii, i-ao_integrals_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + else + ii = l-ao_integrals_cache_min + ii = ior( shiftl(ii,6), k-ao_integrals_cache_min) + ii = ior( shiftl(ii,6), j-ao_integrals_cache_min) + ii = ior( shiftl(ii,6), i-ao_integrals_cache_min) + tmp = ao_integrals_cache(ii) + endif + endif + result = tmp +end + + +subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) + use map_module + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All i are retrieved for j,k,l fixed. + END_DOC + implicit none + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + + integer :: i + integer(key_kind) :: hash + double precision :: thresh + PROVIDE ao_two_e_integrals_in_map ao_integrals_map + thresh = ao_integrals_threshold + + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + double precision :: get_ao_two_e_integral + do i=1,sze + out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map) + enddo + +end + +subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + use map_module + implicit none + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All non-zero i are retrieved for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + integer, intent(out) :: out_val_index(sze),non_zero_int + + integer :: i + integer(key_kind) :: hash + double precision :: thresh,tmp + PROVIDE ao_two_e_integrals_in_map + thresh = ao_integrals_threshold + + non_zero_int = 0 + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + non_zero_int = 0 + do i=1,sze + integer, external :: ao_l4 + double precision, external :: ao_two_e_integral + !DIR$ FORCEINLINE + if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + cycle + endif + call two_e_integrals_index(i,j,k,l,hash) + call map_get(ao_integrals_map, hash,tmp) + if (dabs(tmp) < thresh ) cycle + non_zero_int = non_zero_int+1 + out_val_index(non_zero_int) = i + out_val(non_zero_int) = tmp + enddo + +end + + +function get_ao_map_size() + implicit none + integer (map_size_kind) :: get_ao_map_size + BEGIN_DOC + ! Returns the number of elements in the AO map + END_DOC + get_ao_map_size = ao_integrals_map % n_elements +end + +subroutine clear_ao_map + implicit none + BEGIN_DOC + ! Frees the memory of the AO map + END_DOC + call map_deinit(ao_integrals_map) + FREE ao_integrals_map +end + + +subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) + use map_module + implicit none + BEGIN_DOC + ! Create new entry into AO map + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + + call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals) +end + + +subroutine dump_ao_integrals(filename) + use map_module + implicit none + BEGIN_DOC + ! Save to disk the |AO| integrals + END_DOC + character*(*), intent(in) :: filename + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, n + if (.not.mpi_master) then + return + endif + call ezfio_set_work_empty(.False.) + open(unit=66,file=filename,FORM='unformatted') + write(66) integral_kind, key_kind + write(66) ao_integrals_map%sorted, ao_integrals_map%map_size, & + ao_integrals_map%n_elements + do i=0_8,ao_integrals_map%map_size + write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,& + ao_integrals_map%map(i)%n_elements + enddo + do i=0_8,ao_integrals_map%map_size + key => ao_integrals_map%map(i)%key + val => ao_integrals_map%map(i)%value + n = ao_integrals_map%map(i)%n_elements + write(66) (key(j), j=1,n), (val(j), j=1,n) + enddo + close(66) + +end + + +integer function load_ao_integrals(filename) + implicit none + BEGIN_DOC + ! Read from disk the |AO| integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_ao_integrals = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,& + ao_integrals_map%n_elements + do i=0_8, ao_integrals_map%map_size + read(66,err=99,end=99) ao_integrals_map%map(i)%sorted, & + ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements + call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size) + enddo + do i=0_8, ao_integrals_map%map_size + key => ao_integrals_map%map(i)%key + val => ao_integrals_map%map(i)%value + n = ao_integrals_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort(ao_integrals_map) + load_ao_integrals = 0 + return + 99 continue + call map_deinit(ao_integrals_map) + 98 continue + stop 'Problem reading ao_integrals_map file in work/' + +end + diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f new file mode 100644 index 00000000..ca3b950d --- /dev/null +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -0,0 +1,1207 @@ +double precision function ao_two_e_integral(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision :: ao_two_e_integral_schwartz_accel + + if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then + ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l) + return + endif + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral = 0.d0 + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + +end + +double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision, allocatable :: schwartz_kl(:,:) + double precision :: schwartz_ij + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral_schwartz_accel = 0.d0 + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold + + allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) + + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + schwartz_kl(s,r) = general_primitive_integral(dim1, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + * coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + double precision :: coef1 + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + double precision :: coef2 + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + double precision :: p_inv,q_inv + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + schwartz_ij = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + P_new,P_center,fact_p,pp,p_inv,iorder_p) * & + coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + double precision :: coef3 + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + double precision :: coef4 + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + double precision :: general_primitive_integral + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_two_e_integral_schwartz_accel = ao_two_e_integral_schwartz_accel + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) + schwartz_kl(s,r) = ERI( & + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + K_power(1),L_power(1),K_power(1),L_power(1), & + K_power(2),L_power(2),K_power(2),L_power(2), & + K_power(3),L_power(3),K_power(3),L_power(3)) * & + coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + schwartz_ij = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& + I_power(1),J_power(1),I_power(1),J_power(1), & + I_power(2),J_power(2),I_power(2),J_power(2), & + I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_two_e_integral_schwartz_accel = ao_two_e_integral_schwartz_accel + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + deallocate (schwartz_kl) + +end + + +integer function ao_l4(i,j,k,l) + implicit none + BEGIN_DOC +! Computes the product of l values of i,j,k,and l + END_DOC + integer, intent(in) :: i,j,k,l + ao_l4 = ao_l(i)*ao_l(j)*ao_l(k)*ao_l(l) +end + + + +subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value) + implicit none + use map_module + + BEGIN_DOC + ! Compute AO 1/r12 integrals for all i and fixed j,k,l + END_DOC + + include 'utils/constants.include.F' + integer, intent(in) :: j,k,l,sze + real(integral_kind), intent(out) :: buffer_value(sze) + double precision :: ao_two_e_integral + + integer :: i + + if (ao_overlap_abs(j,l) < thresh) then + buffer_value = 0._integral_kind + return + endif + if (ao_two_e_integral_schwartz(j,l) < thresh ) then + buffer_value = 0._integral_kind + return + endif + + do i = 1, ao_num + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + buffer_value(i) = 0._integral_kind + cycle + endif + if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then + buffer_value(i) = 0._integral_kind + cycle + endif + !DIR$ FORCEINLINE + buffer_value(i) = ao_two_e_integral(i,k,j,l) + enddo + +end + +BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] + implicit none + use f77_zmq + use map_module + BEGIN_DOC + ! Map of Atomic integrals + ! i(r1) j(r2) 1/r12 k(r1) l(r2) + END_DOC + + integer :: i,j,k,l + double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + include 'utils/constants.include.F' + + ! For integrals file + integer(key_kind),allocatable :: buffer_i(:) + integer,parameter :: size_buffer = 1024*64 + real(integral_kind),allocatable :: buffer_value(:) + + integer :: n_integrals, rc + integer :: kk, m, j1, i1, lmax + character*(64) :: fmt + + integral = ao_two_e_integral(1,1,1,1) + + double precision :: map_mb + PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals + if (read_ao_two_e_integrals) then + print*,'Reading the AO integrals' + call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + print*, 'AO integrals provided' + ao_two_e_integrals_in_map = .True. + return + endif + + print*, 'Providing the AO integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') + + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + integer, external :: add_task_to_taskserver + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to server' + endif + enddo + deallocate(task) + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_two_e_integrals_in_map_collector(zmq_socket_pull) + else + call ao_two_e_integrals_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') + + + print*, 'Sorting the map' + call map_sort(ao_integrals_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_map_size, ao_map_size + ao_map_size = get_ao_map_size() + + print*, 'AO integrals provided:' + print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' + print*, ' Number of AO integrals :', ao_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + + ao_two_e_integrals_in_map = .True. + + if (write_ao_two_e_integrals.and.mpi_master) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! Needed to compute Schwartz inequalities + END_DOC + + integer :: i,k + double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2 + + ao_two_e_integral_schwartz(1,1) = ao_two_e_integral(1,1,1,1) + !$OMP PARALLEL DO PRIVATE(i,k) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED (ao_num,ao_two_e_integral_schwartz) & + !$OMP SCHEDULE(dynamic) + do i=1,ao_num + do k=1,i + ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,k,i,k)) + ao_two_e_integral_schwartz(k,i) = ao_two_e_integral_schwartz(i,k) + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function general_primitive_integral(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + implicit none + BEGIN_DOC + ! Computes the integral where p,q,r,s are Gaussian primitives + END_DOC + integer,intent(in) :: dim + include 'utils/constants.include.F' + double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv + double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv + integer, intent(in) :: iorder_p(3) + integer, intent(in) :: iorder_q(3) + + double precision :: r_cut,gama_r_cut,rho,dist + double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) + integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz + double precision :: bla + integer :: ix,iy,iz,jx,jy,jz,i + double precision :: a,b,c,d,e,f,accu,pq,const + double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 + integer :: n_pt_tmp,n_pt_out, iorder + double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) + + general_primitive_integral = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly + + ! Gaussian Product + ! ---------------- + + pq = p_inv*0.5d0*q_inv + pq_inv = 0.5d0/(p+q) + p10_1 = q*pq ! 1/(2p) + p01_1 = p*pq ! 1/(2q) + pq_inv_2 = pq_inv+pq_inv + p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) + p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) + + + accu = 0.d0 + iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) + do ix=0,iorder + Ix_pol(ix) = 0.d0 + enddo + n_Ix = 0 + do ix = 0, iorder_p(1) + if (abs(P_new(ix,1)) < thresh) cycle + a = P_new(ix,1) + do jx = 0, iorder_q(1) + d = a*Q_new(jx,1) + if (abs(d) < thresh) cycle + !DIR$ FORCEINLINE + call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) + !DIR$ FORCEINLINE + call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) + enddo + enddo + if (n_Ix == -1) then + return + endif + iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) + do ix=0, iorder + Iy_pol(ix) = 0.d0 + enddo + n_Iy = 0 + do iy = 0, iorder_p(2) + if (abs(P_new(iy,2)) > thresh) then + b = P_new(iy,2) + do jy = 0, iorder_q(2) + e = b*Q_new(jy,2) + if (abs(e) < thresh) cycle + !DIR$ FORCEINLINE + call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) + !DIR$ FORCEINLINE + call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) + enddo + endif + enddo + if (n_Iy == -1) then + return + endif + + iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) + do ix=0,iorder + Iz_pol(ix) = 0.d0 + enddo + n_Iz = 0 + do iz = 0, iorder_p(3) + if (abs(P_new(iz,3)) > thresh) then + c = P_new(iz,3) + do jz = 0, iorder_q(3) + f = c*Q_new(jz,3) + if (abs(f) < thresh) cycle + !DIR$ FORCEINLINE + call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) + !DIR$ FORCEINLINE + call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) + enddo + endif + enddo + if (n_Iz == -1) then + return + endif + + rho = p*q *pq_inv_2 + dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & + (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & + (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) + const = dist*rho + + n_pt_tmp = n_Ix+n_Iy + do i=0,n_pt_tmp + d_poly(i)=0.d0 + enddo + + !DIR$ FORCEINLINE + call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) + if (n_pt_tmp == -1) then + return + endif + n_pt_out = n_pt_tmp+n_Iz + do i=0,n_pt_out + d1(i)=0.d0 + enddo + + !DIR$ FORCEINLINE + call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) + double precision :: rint_sum + accu = accu + rint_sum(n_pt_out,const,d1) + + general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q) +end + + +double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: + ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + END_DOC + double precision, intent(in) :: delta,gama,alpha,beta + integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 + integer :: i,j,k,l,n_pt + integer :: n_pt_sup + double precision :: p,q,denom,coeff + double precision :: I_f + integer :: nx,ny,nz + include 'utils/constants.include.F' + nx = a_x+b_x+c_x+d_x + if(iand(nx,1) == 1) then + ERI = 0.d0 + return + endif + + ny = a_y+b_y+c_y+d_y + if(iand(ny,1) == 1) then + ERI = 0.d0 + return + endif + + nz = a_z+b_z+c_z+d_z + if(iand(nz,1) == 1) then + ERI = 0.d0 + return + endif + + ASSERT (alpha >= 0.d0) + ASSERT (beta >= 0.d0) + ASSERT (delta >= 0.d0) + ASSERT (gama >= 0.d0) + p = alpha + beta + q = delta + gama + ASSERT (p+q >= 0.d0) + n_pt = shiftl( nx+ny+nz,1 ) + + coeff = pi_5_2 / (p * q * dsqrt(p+q)) + if (n_pt == 0) then + ERI = coeff + return + endif + + call integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + ERI = I_f * coeff +end + + +subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + BEGIN_DOC + ! calculate the integral of the polynom :: + ! I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) + ! between ( 0 ; 1) + END_DOC + + + implicit none + include 'utils/constants.include.F' + double precision :: p,q + integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: i, n_pt, j + double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 + integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz + + j = shiftr(n_pt,1) + ASSERT (n_pt > 1) + pq_inv = 0.5d0/(p+q) + pq_inv_2 = pq_inv + pq_inv + p10_1 = 0.5d0/p + p01_1 = 0.5d0/q + p10_2 = 0.5d0 * q /(p * q + p * p) + p01_2 = 0.5d0 * p /(q * q + q * p) + double precision :: B00(n_pt_max_integrals) + double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) + double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00 + ix = a_x+b_x + jx = c_x+d_x + iy = a_y+b_y + jy = c_y+d_y + iz = a_z+b_z + jz = c_z+d_z + sx = ix+jx + sy = iy+jy + sz = iz+jz + + do i = 1,n_pt + B10(i) = p10_1 - gauleg_t2(i,j)* p10_2 + B01(i) = p01_1 - gauleg_t2(i,j)* p01_2 + B00(i) = gauleg_t2(i,j)*pq_inv + enddo + if (sx > 0) then + call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt) + else + do i = 1,n_pt + t1(i) = 1.d0 + enddo + endif + if (sy > 0) then + call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt) + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + if (sz > 0) then + call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt) + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + I_f= 0.d0 + do i = 1,n_pt + I_f += gauleg_w(i,j)*t1(i) + enddo + + + +end + +recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + implicit none + include 'utils/constants.include.F' + integer, intent(in) :: a,c,n_pt + double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) + double precision, intent(out) :: res(n_pt_max_integrals) + double precision :: res2(n_pt_max_integrals) + integer :: i + + if(c<0)then + do i=1,n_pt + res(i) = 0.d0 + enddo + else if (a==0) then + call I_x2_new(c,B_10,B_01,B_00,res,n_pt) + else if (a==1) then + call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt) + do i=1,n_pt + res(i) = c * B_00(i) * res(i) + enddo + else + call I_x1_new(a-2,c,B_10,B_01,B_00,res,n_pt) + call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt) + do i=1,n_pt + res(i) = (a-1) * B_10(i) * res(i) & + + c * B_00(i) * res2(i) + enddo + endif +end + +recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + include 'utils/constants.include.F' + integer, intent(in) :: c, n_pt + double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) + double precision, intent(out) :: res(n_pt_max_integrals) + integer :: i + + if(c==1)then + do i=1,n_pt + res(i) = 0.d0 + enddo + elseif(c==0) then + do i=1,n_pt + res(i) = 1.d0 + enddo + else + call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt) + do i=1,n_pt + res(i) = (c-1) * B_01(i) * res(i) + enddo + endif +end + + +integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! Returns the upper boundary of the degree of the polynomial involved in the + ! bielctronic integral : + ! Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) + END_DOC + integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + n_pt_sup = shiftl( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 ) +end + + + + +subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out) + implicit none + BEGIN_DOC + ! subroutine that returns the explicit polynom in term of the "t" + ! variable of the following polynomw : + ! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) + END_DOC + integer, intent(in) :: n_pt_in + integer,intent(out) :: n_pt_out + integer, intent(in) :: a_x,d_x + double precision, intent(in) :: P_center, Q_center + double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 + include 'utils/constants.include.F' + double precision,intent(out) :: d(0:max_dim) + double precision :: accu + accu = 0.d0 + ASSERT (n_pt_in >= 0) + ! pq_inv = 0.5d0/(p+q) + ! pq_inv_2 = 1.d0/(p+q) + ! p10_1 = 0.5d0/p + ! p01_1 = 0.5d0/q + ! p10_2 = 0.5d0 * q /(p * q + p * p) + ! p01_2 = 0.5d0 * p /(q * q + q * p) + double precision :: B10(0:2), B01(0:2), B00(0:2),C00(0:2),D00(0:2) + B10(0) = p10_1 + B10(1) = 0.d0 + B10(2) = - p10_2 + ! B10 = p01_1 - t**2 * p10_2 + B01(0) = p01_1 + B01(1) = 0.d0 + B01(2) = - p01_2 + ! B01 = p01_1- t**2 * pq_inv + B00(0) = 0.d0 + B00(1) = 0.d0 + B00(2) = pq_inv + ! B00 = t**2 * pq_inv + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + integer :: n_pt1,dim,i + n_pt1 = n_pt_in + ! C00 = -q/(p+q)*(Px-Qx) * t^2 + C00(0) = 0.d0 + C00(1) = 0.d0 + C00(2) = -q*(P_center-Q_center) * pq_inv_2 + ! D00 = -p/(p+q)*(Px-Qx) * t^2 + D00(0) = 0.d0 + D00(1) = 0.d0 + D00(2) = -p*(Q_center-P_center) * pq_inv_2 + !D00(2) = -p*(Q_center(1)-P_center(1)) /(p+q) + !DIR$ FORCEINLINE + call I_x1_pol_mult(a_x,d_x,B10,B01,B00,C00,D00,d,n_pt1,n_pt_in) + n_pt_out = n_pt1 + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + +end + +subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + integer , intent(in) :: n_pt_in + include 'utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: a,c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + if( (c>=0).and.(nd>=0) )then + + if (a==1) then + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else if (a==2) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else if (a>2) then + call I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else ! a == 0 + + if( c==0 )then + nd = 0 + d(0) = 1.d0 + return + endif + + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + endif + else + nd = -1 + endif +end + +recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + integer , intent(in) :: n_pt_in + include 'utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: a,c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + ASSERT (a>2) + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + nx = 0 + if (a==3) then + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else if (a==4) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else + ASSERT (a>=5) + call I_x1_pol_mult_recurs(a-2,c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + endif + + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(a-1) + enddo + + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_10,2,d,nd) + + nx = nd + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + + if (c>0) then + if (a==3) then + call I_x1_pol_mult_a2(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else + ASSERT(a >= 4) + call I_x1_pol_mult_recurs(a-1,c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + endif + if (c>1) then + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= c + enddo + endif + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + endif + + ny=0 + + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + ASSERT(a > 2) + if (a==3) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + else + ASSERT(a >= 4) + call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + endif + + !DIR$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + integer , intent(in) :: n_pt_in + include 'utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + if( (c<0).or.(nd<0) )then + nd = -1 + return + endif + + nx = nd + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + if (c>1) then + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(c) + enddo + endif + + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + + ny=0 + + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + + !DIR$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + integer , intent(in) :: n_pt_in + include 'utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + nx = 0 + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_10,2,d,nd) + + nx = nd + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + + !DIR$ FORCEINLINE + call I_x1_pol_mult_a1(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + if (c>1) then + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(c) + enddo + endif + + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + + ny=0 + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + !DIR$ FORCEINLINE + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + + !DIR$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) + implicit none + BEGIN_DOC + ! recursive function involved in the two-electron integral + END_DOC + integer , intent(in) :: dim + include 'utils/constants.include.F' + double precision :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + integer :: nx, ix,ny + double precision :: X(0:max_dim),Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + integer :: i + + select case (c) + case (0) + nd = 0 + d(0) = 1.d0 + return + + case (:-1) + nd = -1 + return + + case (1) + nd = 2 + d(0) = D_00(0) + d(1) = D_00(1) + d(2) = D_00(2) + return + + case (2) + nd = 2 + d(0) = B_01(0) + d(1) = B_01(1) + d(2) = B_01(2) + + ny = 2 + Y(0) = D_00(0) + Y(1) = D_00(1) + Y(2) = D_00(2) + + !DIR$ FORCEINLINE + call multiply_poly(Y,ny,D_00,2,d,nd) + return + + case default + + !DIR$ LOOP COUNT(6) + do ix=0,c+c + X(ix) = 0.d0 + enddo + nx = 0 + call I_x2_pol_mult(c-2,B_10,B_01,B_00,C_00,D_00,X,nx,dim) + + !DIR$ LOOP COUNT(6) + do ix=0,nx + X(ix) *= dble(c-1) + enddo + + !DIR$ FORCEINLINE + call multiply_poly(X,nx,B_01,2,d,nd) + + ny = 0 + !DIR$ LOOP COUNT(6) + do ix=0,c+c + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim) + + !DIR$ FORCEINLINE + call multiply_poly(Y,ny,D_00,2,d,nd) + + end select +end + + + + +subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + implicit none + use map_module + BEGIN_DOC + ! Parallel client for AO integrals + END_DOC + + integer, intent(in) :: j,l + integer,intent(out) :: n_integrals + integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) + real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) + + integer :: i,k + double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + double precision :: thr + integer :: kk, m, j1, i1 + + thr = ao_integrals_threshold + + n_integrals = 0 + + j1 = j+shiftr(l*l-l,1) + do k = 1, ao_num ! r1 + i1 = shiftr(k*k-k,1) + if (i1 > j1) then + exit + endif + do i = 1, k + i1 += 1 + if (i1 > j1) then + exit + endif + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then + cycle + endif + if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then + cycle + endif + !DIR$ FORCEINLINE + integral = ao_two_e_integral(i,k,j,l) ! i,k : r1 j,l : r2 + if (abs(integral) < thr) then + cycle + endif + n_integrals += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + buffer_value(n_integrals) = integral + enddo + enddo + +end diff --git a/src/aux_quantities/EZFIO.cfg b/src/aux_quantities/EZFIO.cfg new file mode 100644 index 00000000..2e1c5b12 --- /dev/null +++ b/src/aux_quantities/EZFIO.cfg @@ -0,0 +1,26 @@ +[data_energy_var] +type: double precision +doc: Variational energy computed with the wave function +interface: ezfio, provider +size: (determinants.n_states) + +[data_energy_proj] +type: double precision +doc: Projected energy computed with the wave function +interface: ezfio, provider +size: (determinants.n_states) + +[data_one_e_dm_alpha_mo] +interface: ezfio, provider +doc: Alpha one body density matrix on the |MO| basis computed with the wave function +type: double precision +size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states) + + +[data_one_e_dm_beta_mo] +interface: ezfio, provider +doc: Beta one body density matrix on the |MO| basis computed with the wave function +type: double precision +size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states) + + diff --git a/src/aux_quantities/NEED b/src/aux_quantities/NEED new file mode 100644 index 00000000..d3d4d2c7 --- /dev/null +++ b/src/aux_quantities/NEED @@ -0,0 +1 @@ +determinants diff --git a/src/aux_quantities/README.rst b/src/aux_quantities/README.rst new file mode 100644 index 00000000..62036952 --- /dev/null +++ b/src/aux_quantities/README.rst @@ -0,0 +1,21 @@ +============== +aux_quantities +============== + + +This module contains some global variables (such as densities and energies) +which are stored in the EZFIO folder in a different place than determinants. +This is used in practice to store density matrices which can be obtained from +any methods, as long as they are stored in the same MO basis which is used for +the calculations. In |RSDFT| calculations, this can be done to perform damping +on the density in order to speed up convergence. + +The main providers of that module are: + +* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the + one-body alpha and beta densities which are necessary read from the EZFIO + folder. + + +Thanks to these providers you can use any density matrix that does not +necessary corresponds to that of the current wave function. diff --git a/src/becke_numerical_grid/EZFIO.cfg b/src/becke_numerical_grid/EZFIO.cfg new file mode 100644 index 00000000..3b2c2625 --- /dev/null +++ b/src/becke_numerical_grid/EZFIO.cfg @@ -0,0 +1,5 @@ +[grid_type_sgn] +type: integer +doc: Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ] +interface: ezfio,provider,ocaml +default: 2 diff --git a/src/becke_numerical_grid/NEED b/src/becke_numerical_grid/NEED new file mode 100644 index 00000000..d2066b18 --- /dev/null +++ b/src/becke_numerical_grid/NEED @@ -0,0 +1 @@ +nuclei diff --git a/src/becke_numerical_grid/README.rst b/src/becke_numerical_grid/README.rst new file mode 100644 index 00000000..254e7235 --- /dev/null +++ b/src/becke_numerical_grid/README.rst @@ -0,0 +1,72 @@ +==================== +becke_numerical_grid +==================== + +This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions. + +This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains +a certain number of radial and angular points. No pruning is done on the angular part of the grid. + +The main keyword for that module is: + +* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`. + +The main providers of that module are: + +* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details. +* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary. +* `final_grid_points` which are the (x,y,z) coordinates of the grid points. +* `final_weight_at_r_vector` which are the weights at each grid point + + +For a simple example of how to use the grid, see :file:`example.irp.f`. + +The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/). +See next section for explanations and citation policies. + +.. code-block:: text + + This subroutine is part of a set of subroutines that generate + Lebedev grids [1-6] for integration on a sphere. The original + C-code [1] was kindly provided by Dr. Dmitri N. Laikov and + translated into fortran by Dr. Christoph van Wuellen. + This subroutine was translated using a C to fortran77 conversion + tool written by Dr. Christoph van Wuellen. + + Users of this code are asked to include reference [1] in their + publications, and in the user- and programmers-manuals + describing their codes. + + This code was distributed through CCL (http://www.ccl.net/). + + [1] V.I. Lebedev, and D.N. Laikov + "A quadrature formula for the sphere of the 131st + algebraic order of accuracy" + Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. + + [2] V.I. Lebedev + "A quadrature formula for the sphere of 59th algebraic + order of accuracy" + Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. + + [3] V.I. Lebedev, and A.L. Skorokhodov + "Quadrature formulas of orders 41, 47, and 53 for the sphere" + Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. + + [4] V.I. Lebedev + "Spherical quadrature formulas exact to orders 25-29" + Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. + + [5] V.I. Lebedev + "Quadratures on a sphere" + Computational Mathematics and Mathematical Physics, Vol. 16, + 1976, pp. 10-24. + + [6] V.I. Lebedev + "Values of the nodes and weights of ninth to seventeenth + order Gauss-Markov quadrature formulae invariant under the + octahedron group with inversion" + Computational Mathematics and Mathematical Physics, Vol. 15, + 1975, pp. 44-51. + + diff --git a/src/becke_numerical_grid/angular.f b/src/becke_numerical_grid/angular.f new file mode 100644 index 00000000..ab5b2739 --- /dev/null +++ b/src/becke_numerical_grid/angular.f @@ -0,0 +1,6951 @@ + subroutine gen_oh(code, num, x, y, z, w, a, b, v) + implicit logical(a-z) + double precision x(*),y(*),z(*),w(*) + double precision a,b,v + integer code + integer num + double precision c +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated from C to fortran77 by hand. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd +cvw +cvw Given a point on a sphere (specified by a and b), generate all +cvw the equivalent points under Oh symmetry, making grid points with +cvw weight v. +cvw The variable num is increased by the number of different points +cvw generated. +cvw +cvw Depending on code, there are 6...48 different but equivalent +cvw points. +cvw +cvw code=1: (0,0,1) etc ( 6 points) +cvw code=2: (0,a,a) etc, a=1/sqrt(2) ( 12 points) +cvw code=3: (a,a,a) etc, a=1/sqrt(3) ( 8 points) +cvw code=4: (a,a,b) etc, b=sqrt(1-2 a^2) ( 24 points) +cvw code=5: (a,b,0) etc, b=sqrt(1-a^2), a input ( 24 points) +cvw code=6: (a,b,c) etc, c=sqrt(1-a^2-b^2), a/b input ( 48 points) +cvw + goto (1,2,3,4,5,6) code + write (6,*) 'Gen_Oh: Invalid Code' + stop + 1 continue + a=1.0d0 + x(1) = a + y(1) = 0.0d0 + z(1) = 0.0d0 + w(1) = v + x(2) = -a + y(2) = 0.0d0 + z(2) = 0.0d0 + w(2) = v + x(3) = 0.0d0 + y(3) = a + z(3) = 0.0d0 + w(3) = v + x(4) = 0.0d0 + y(4) = -a + z(4) = 0.0d0 + w(4) = v + x(5) = 0.0d0 + y(5) = 0.0d0 + z(5) = a + w(5) = v + x(6) = 0.0d0 + y(6) = 0.0d0 + z(6) = -a + w(6) = v + num=num+6 + return +cvw + 2 continue + a=sqrt(0.5d0) + x( 1) = 0d0 + y( 1) = a + z( 1) = a + w( 1) = v + x( 2) = 0d0 + y( 2) = -a + z( 2) = a + w( 2) = v + x( 3) = 0d0 + y( 3) = a + z( 3) = -a + w( 3) = v + x( 4) = 0d0 + y( 4) = -a + z( 4) = -a + w( 4) = v + x( 5) = a + y( 5) = 0d0 + z( 5) = a + w( 5) = v + x( 6) = -a + y( 6) = 0d0 + z( 6) = a + w( 6) = v + x( 7) = a + y( 7) = 0d0 + z( 7) = -a + w( 7) = v + x( 8) = -a + y( 8) = 0d0 + z( 8) = -a + w( 8) = v + x( 9) = a + y( 9) = a + z( 9) = 0d0 + w( 9) = v + x(10) = -a + y(10) = a + z(10) = 0d0 + w(10) = v + x(11) = a + y(11) = -a + z(11) = 0d0 + w(11) = v + x(12) = -a + y(12) = -a + z(12) = 0d0 + w(12) = v + num=num+12 + return +cvw + 3 continue + a = sqrt(1d0/3d0) + x(1) = a + y(1) = a + z(1) = a + w(1) = v + x(2) = -a + y(2) = a + z(2) = a + w(2) = v + x(3) = a + y(3) = -a + z(3) = a + w(3) = v + x(4) = -a + y(4) = -a + z(4) = a + w(4) = v + x(5) = a + y(5) = a + z(5) = -a + w(5) = v + x(6) = -a + y(6) = a + z(6) = -a + w(6) = v + x(7) = a + y(7) = -a + z(7) = -a + w(7) = v + x(8) = -a + y(8) = -a + z(8) = -a + w(8) = v + num=num+8 + return +cvw + 4 continue + b = sqrt(1d0 - 2d0*a*a) + x( 1) = a + y( 1) = a + z( 1) = b + w( 1) = v + x( 2) = -a + y( 2) = a + z( 2) = b + w( 2) = v + x( 3) = a + y( 3) = -a + z( 3) = b + w( 3) = v + x( 4) = -a + y( 4) = -a + z( 4) = b + w( 4) = v + x( 5) = a + y( 5) = a + z( 5) = -b + w( 5) = v + x( 6) = -a + y( 6) = a + z( 6) = -b + w( 6) = v + x( 7) = a + y( 7) = -a + z( 7) = -b + w( 7) = v + x( 8) = -a + y( 8) = -a + z( 8) = -b + w( 8) = v + x( 9) = a + y( 9) = b + z( 9) = a + w( 9) = v + x(10) = -a + y(10) = b + z(10) = a + w(10) = v + x(11) = a + y(11) = -b + z(11) = a + w(11) = v + x(12) = -a + y(12) = -b + z(12) = a + w(12) = v + x(13) = a + y(13) = b + z(13) = -a + w(13) = v + x(14) = -a + y(14) = b + z(14) = -a + w(14) = v + x(15) = a + y(15) = -b + z(15) = -a + w(15) = v + x(16) = -a + y(16) = -b + z(16) = -a + w(16) = v + x(17) = b + y(17) = a + z(17) = a + w(17) = v + x(18) = -b + y(18) = a + z(18) = a + w(18) = v + x(19) = b + y(19) = -a + z(19) = a + w(19) = v + x(20) = -b + y(20) = -a + z(20) = a + w(20) = v + x(21) = b + y(21) = a + z(21) = -a + w(21) = v + x(22) = -b + y(22) = a + z(22) = -a + w(22) = v + x(23) = b + y(23) = -a + z(23) = -a + w(23) = v + x(24) = -b + y(24) = -a + z(24) = -a + w(24) = v + num=num+24 + return +cvw + 5 continue + b=sqrt(1d0-a*a) + x( 1) = a + y( 1) = b + z( 1) = 0d0 + w( 1) = v + x( 2) = -a + y( 2) = b + z( 2) = 0d0 + w( 2) = v + x( 3) = a + y( 3) = -b + z( 3) = 0d0 + w( 3) = v + x( 4) = -a + y( 4) = -b + z( 4) = 0d0 + w( 4) = v + x( 5) = b + y( 5) = a + z( 5) = 0d0 + w( 5) = v + x( 6) = -b + y( 6) = a + z( 6) = 0d0 + w( 6) = v + x( 7) = b + y( 7) = -a + z( 7) = 0d0 + w( 7) = v + x( 8) = -b + y( 8) = -a + z( 8) = 0d0 + w( 8) = v + x( 9) = a + y( 9) = 0d0 + z( 9) = b + w( 9) = v + x(10) = -a + y(10) = 0d0 + z(10) = b + w(10) = v + x(11) = a + y(11) = 0d0 + z(11) = -b + w(11) = v + x(12) = -a + y(12) = 0d0 + z(12) = -b + w(12) = v + x(13) = b + y(13) = 0d0 + z(13) = a + w(13) = v + x(14) = -b + y(14) = 0d0 + z(14) = a + w(14) = v + x(15) = b + y(15) = 0d0 + z(15) = -a + w(15) = v + x(16) = -b + y(16) = 0d0 + z(16) = -a + w(16) = v + x(17) = 0d0 + y(17) = a + z(17) = b + w(17) = v + x(18) = 0d0 + y(18) = -a + z(18) = b + w(18) = v + x(19) = 0d0 + y(19) = a + z(19) = -b + w(19) = v + x(20) = 0d0 + y(20) = -a + z(20) = -b + w(20) = v + x(21) = 0d0 + y(21) = b + z(21) = a + w(21) = v + x(22) = 0d0 + y(22) = -b + z(22) = a + w(22) = v + x(23) = 0d0 + y(23) = b + z(23) = -a + w(23) = v + x(24) = 0d0 + y(24) = -b + z(24) = -a + w(24) = v + num=num+24 + return +cvw + 6 continue + c=sqrt(1d0 - a*a - b*b) + x( 1) = a + y( 1) = b + z( 1) = c + w( 1) = v + x( 2) = -a + y( 2) = b + z( 2) = c + w( 2) = v + x( 3) = a + y( 3) = -b + z( 3) = c + w( 3) = v + x( 4) = -a + y( 4) = -b + z( 4) = c + w( 4) = v + x( 5) = a + y( 5) = b + z( 5) = -c + w( 5) = v + x( 6) = -a + y( 6) = b + z( 6) = -c + w( 6) = v + x( 7) = a + y( 7) = -b + z( 7) = -c + w( 7) = v + x( 8) = -a + y( 8) = -b + z( 8) = -c + w( 8) = v + x( 9) = a + y( 9) = c + z( 9) = b + w( 9) = v + x(10) = -a + y(10) = c + z(10) = b + w(10) = v + x(11) = a + y(11) = -c + z(11) = b + w(11) = v + x(12) = -a + y(12) = -c + z(12) = b + w(12) = v + x(13) = a + y(13) = c + z(13) = -b + w(13) = v + x(14) = -a + y(14) = c + z(14) = -b + w(14) = v + x(15) = a + y(15) = -c + z(15) = -b + w(15) = v + x(16) = -a + y(16) = -c + z(16) = -b + w(16) = v + x(17) = b + y(17) = a + z(17) = c + w(17) = v + x(18) = -b + y(18) = a + z(18) = c + w(18) = v + x(19) = b + y(19) = -a + z(19) = c + w(19) = v + x(20) = -b + y(20) = -a + z(20) = c + w(20) = v + x(21) = b + y(21) = a + z(21) = -c + w(21) = v + x(22) = -b + y(22) = a + z(22) = -c + w(22) = v + x(23) = b + y(23) = -a + z(23) = -c + w(23) = v + x(24) = -b + y(24) = -a + z(24) = -c + w(24) = v + x(25) = b + y(25) = c + z(25) = a + w(25) = v + x(26) = -b + y(26) = c + z(26) = a + w(26) = v + x(27) = b + y(27) = -c + z(27) = a + w(27) = v + x(28) = -b + y(28) = -c + z(28) = a + w(28) = v + x(29) = b + y(29) = c + z(29) = -a + w(29) = v + x(30) = -b + y(30) = c + z(30) = -a + w(30) = v + x(31) = b + y(31) = -c + z(31) = -a + w(31) = v + x(32) = -b + y(32) = -c + z(32) = -a + w(32) = v + x(33) = c + y(33) = a + z(33) = b + w(33) = v + x(34) = -c + y(34) = a + z(34) = b + w(34) = v + x(35) = c + y(35) = -a + z(35) = b + w(35) = v + x(36) = -c + y(36) = -a + z(36) = b + w(36) = v + x(37) = c + y(37) = a + z(37) = -b + w(37) = v + x(38) = -c + y(38) = a + z(38) = -b + w(38) = v + x(39) = c + y(39) = -a + z(39) = -b + w(39) = v + x(40) = -c + y(40) = -a + z(40) = -b + w(40) = v + x(41) = c + y(41) = b + z(41) = a + w(41) = v + x(42) = -c + y(42) = b + z(42) = a + w(42) = v + x(43) = c + y(43) = -b + z(43) = a + w(43) = v + x(44) = -c + y(44) = -b + z(44) = a + w(44) = v + x(45) = c + y(45) = b + z(45) = -a + w(45) = v + x(46) = -c + y(46) = b + z(46) = -a + w(46) = v + x(47) = c + y(47) = -b + z(47) = -a + w(47) = v + x(48) = -c + y(48) = -b + z(48) = -a + w(48) = v + num=num+48 + return + end + SUBROUTINE LD0006(X,Y,Z,W,N) + DOUBLE PRECISION X( 6) + DOUBLE PRECISION Y( 6) + DOUBLE PRECISION Z( 6) + DOUBLE PRECISION W( 6) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 6-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1666666666666667D+0 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0014(X,Y,Z,W,N) + DOUBLE PRECISION X( 14) + DOUBLE PRECISION Y( 14) + DOUBLE PRECISION Z( 14) + DOUBLE PRECISION W( 14) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 14-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.6666666666666667D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7500000000000000D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0026(X,Y,Z,W,N) + DOUBLE PRECISION X( 26) + DOUBLE PRECISION Y( 26) + DOUBLE PRECISION Z( 26) + DOUBLE PRECISION W( 26) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 26-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.4761904761904762D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3809523809523810D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3214285714285714D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0038(X,Y,Z,W,N) + DOUBLE PRECISION X( 38) + DOUBLE PRECISION Y( 38) + DOUBLE PRECISION Z( 38) + DOUBLE PRECISION W( 38) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 38-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9523809523809524D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3214285714285714D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4597008433809831D+0 + V=0.2857142857142857D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0050(X,Y,Z,W,N) + DOUBLE PRECISION X( 50) + DOUBLE PRECISION Y( 50) + DOUBLE PRECISION Z( 50) + DOUBLE PRECISION W( 50) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 50-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1269841269841270D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2257495590828924D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2109375000000000D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3015113445777636D+0 + V=0.2017333553791887D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0074(X,Y,Z,W,N) + DOUBLE PRECISION X( 74) + DOUBLE PRECISION Y( 74) + DOUBLE PRECISION Z( 74) + DOUBLE PRECISION W( 74) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 74-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5130671797338464D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1660406956574204D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=-0.2958603896103896D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4803844614152614D+0 + V=0.2657620708215946D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3207726489807764D+0 + V=0.1652217099371571D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0086(X,Y,Z,W,N) + DOUBLE PRECISION X( 86) + DOUBLE PRECISION Y( 86) + DOUBLE PRECISION Z( 86) + DOUBLE PRECISION W( 86) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 86-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1154401154401154D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1194390908585628D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3696028464541502D+0 + V=0.1111055571060340D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6943540066026664D+0 + V=0.1187650129453714D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3742430390903412D+0 + V=0.1181230374690448D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0110(X,Y,Z,W,N) + DOUBLE PRECISION X( 110) + DOUBLE PRECISION Y( 110) + DOUBLE PRECISION Z( 110) + DOUBLE PRECISION W( 110) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 110-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3828270494937162D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9793737512487512D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1851156353447362D+0 + V=0.8211737283191111D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6904210483822922D+0 + V=0.9942814891178103D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3956894730559419D+0 + V=0.9595471336070963D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4783690288121502D+0 + V=0.9694996361663028D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0146(X,Y,Z,W,N) + DOUBLE PRECISION X( 146) + DOUBLE PRECISION Y( 146) + DOUBLE PRECISION Z( 146) + DOUBLE PRECISION W( 146) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 146-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5996313688621381D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7372999718620756D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7210515360144488D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6764410400114264D+0 + V=0.7116355493117555D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4174961227965453D+0 + V=0.6753829486314477D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1574676672039082D+0 + V=0.7574394159054034D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1403553811713183D+0 + B=0.4493328323269557D+0 + V=0.6991087353303262D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0170(X,Y,Z,W,N) + DOUBLE PRECISION X( 170) + DOUBLE PRECISION Y( 170) + DOUBLE PRECISION Z( 170) + DOUBLE PRECISION W( 170) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 170-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5544842902037365D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6071332770670752D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6383674773515093D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2551252621114134D+0 + V=0.5183387587747790D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6743601460362766D+0 + V=0.6317929009813725D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318910696719410D+0 + V=0.6201670006589077D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2613931360335988D+0 + V=0.5477143385137348D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4990453161796037D+0 + B=0.1446630744325115D+0 + V=0.5968383987681156D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0194(X,Y,Z,W,N) + DOUBLE PRECISION X( 194) + DOUBLE PRECISION Y( 194) + DOUBLE PRECISION Z( 194) + DOUBLE PRECISION W( 194) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 194-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1782340447244611D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5716905949977102D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5573383178848738D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6712973442695226D+0 + V=0.5608704082587997D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2892465627575439D+0 + V=0.5158237711805383D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4446933178717437D+0 + V=0.5518771467273614D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1299335447650067D+0 + V=0.4106777028169394D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3457702197611283D+0 + V=0.5051846064614808D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1590417105383530D+0 + B=0.8360360154824589D+0 + V=0.5530248916233094D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0230(X,Y,Z,W,N) + DOUBLE PRECISION X( 230) + DOUBLE PRECISION Y( 230) + DOUBLE PRECISION Z( 230) + DOUBLE PRECISION W( 230) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 230-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=-0.5522639919727325D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4450274607445226D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4492044687397611D+0 + V=0.4496841067921404D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2520419490210201D+0 + V=0.5049153450478750D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6981906658447242D+0 + V=0.3976408018051883D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6587405243460960D+0 + V=0.4401400650381014D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4038544050097660D-1 + V=0.1724544350544401D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5823842309715585D+0 + V=0.4231083095357343D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3545877390518688D+0 + V=0.5198069864064399D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2272181808998187D+0 + B=0.4864661535886647D+0 + V=0.4695720972568883D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0266(X,Y,Z,W,N) + DOUBLE PRECISION X( 266) + DOUBLE PRECISION Y( 266) + DOUBLE PRECISION Z( 266) + DOUBLE PRECISION W( 266) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 266-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=-0.1313769127326952D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=-0.2522728704859336D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4186853881700583D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7039373391585475D+0 + V=0.5315167977810885D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1012526248572414D+0 + V=0.4047142377086219D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4647448726420539D+0 + V=0.4112482394406990D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3277420654971629D+0 + V=0.3595584899758782D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6620338663699974D+0 + V=0.4256131351428158D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8506508083520399D+0 + V=0.4229582700647240D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3233484542692899D+0 + B=0.1153112011009701D+0 + V=0.4080914225780505D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2314790158712601D+0 + B=0.5244939240922365D+0 + V=0.4071467593830964D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0302(X,Y,Z,W,N) + DOUBLE PRECISION X( 302) + DOUBLE PRECISION Y( 302) + DOUBLE PRECISION Z( 302) + DOUBLE PRECISION W( 302) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 302-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.8545911725128148D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3599119285025571D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3515640345570105D+0 + V=0.3449788424305883D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6566329410219612D+0 + V=0.3604822601419882D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4729054132581005D+0 + V=0.3576729661743367D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9618308522614784D-1 + V=0.2352101413689164D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2219645236294178D+0 + V=0.3108953122413675D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7011766416089545D+0 + V=0.3650045807677255D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2644152887060663D+0 + V=0.2982344963171804D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5718955891878961D+0 + V=0.3600820932216460D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2510034751770465D+0 + B=0.8000727494073952D+0 + V=0.3571540554273387D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1233548532583327D+0 + B=0.4127724083168531D+0 + V=0.3392312205006170D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0350(X,Y,Z,W,N) + DOUBLE PRECISION X( 350) + DOUBLE PRECISION Y( 350) + DOUBLE PRECISION Z( 350) + DOUBLE PRECISION W( 350) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 350-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3006796749453936D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3050627745650771D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7068965463912316D+0 + V=0.1621104600288991D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4794682625712025D+0 + V=0.3005701484901752D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1927533154878019D+0 + V=0.2990992529653774D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6930357961327123D+0 + V=0.2982170644107595D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3608302115520091D+0 + V=0.2721564237310992D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6498486161496169D+0 + V=0.3033513795811141D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1932945013230339D+0 + V=0.3007949555218533D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3800494919899303D+0 + V=0.2881964603055307D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2899558825499574D+0 + B=0.7934537856582316D+0 + V=0.2958357626535696D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9684121455103957D-1 + B=0.8280801506686862D+0 + V=0.3036020026407088D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1833434647041659D+0 + B=0.9074658265305127D+0 + V=0.2832187403926303D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0434(X,Y,Z,W,N) + DOUBLE PRECISION X( 434) + DOUBLE PRECISION Y( 434) + DOUBLE PRECISION Z( 434) + DOUBLE PRECISION W( 434) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 434-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5265897968224436D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2548219972002607D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2512317418927307D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6909346307509111D+0 + V=0.2530403801186355D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1774836054609158D+0 + V=0.2014279020918528D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4914342637784746D+0 + V=0.2501725168402936D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6456664707424256D+0 + V=0.2513267174597564D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2861289010307638D+0 + V=0.2302694782227416D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7568084367178018D-1 + V=0.1462495621594614D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3927259763368002D+0 + V=0.2445373437312980D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8818132877794288D+0 + V=0.2417442375638981D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9776428111182649D+0 + V=0.1910951282179532D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2054823696403044D+0 + B=0.8689460322872412D+0 + V=0.2416930044324775D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5905157048925271D+0 + B=0.7999278543857286D+0 + V=0.2512236854563495D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5550152361076807D+0 + B=0.7717462626915901D+0 + V=0.2496644054553086D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9371809858553722D+0 + B=0.3344363145343455D+0 + V=0.2236607760437849D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0590(X,Y,Z,W,N) + DOUBLE PRECISION X( 590) + DOUBLE PRECISION Y( 590) + DOUBLE PRECISION Z( 590) + DOUBLE PRECISION W( 590) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 590-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3095121295306187D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1852379698597489D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7040954938227469D+0 + V=0.1871790639277744D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6807744066455243D+0 + V=0.1858812585438317D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6372546939258752D+0 + V=0.1852028828296213D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5044419707800358D+0 + V=0.1846715956151242D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4215761784010967D+0 + V=0.1818471778162769D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3317920736472123D+0 + V=0.1749564657281154D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2384736701421887D+0 + V=0.1617210647254411D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1459036449157763D+0 + V=0.1384737234851692D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6095034115507196D-1 + V=0.9764331165051050D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6116843442009876D+0 + V=0.1857161196774078D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3964755348199858D+0 + V=0.1705153996395864D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1724782009907724D+0 + V=0.1300321685886048D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5610263808622060D+0 + B=0.3518280927733519D+0 + V=0.1842866472905286D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4742392842551980D+0 + B=0.2634716655937950D+0 + V=0.1802658934377451D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5984126497885380D+0 + B=0.1816640840360209D+0 + V=0.1849830560443660D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3791035407695563D+0 + B=0.1720795225656878D+0 + V=0.1713904507106709D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2778673190586244D+0 + B=0.8213021581932511D-1 + V=0.1555213603396808D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5033564271075117D+0 + B=0.8999205842074875D-1 + V=0.1802239128008525D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0770(X,Y,Z,W,N) + DOUBLE PRECISION X( 770) + DOUBLE PRECISION Y( 770) + DOUBLE PRECISION Z( 770) + DOUBLE PRECISION W( 770) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 770-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2192942088181184D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1436433617319080D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1421940344335877D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5087204410502360D-1 + V=0.6798123511050502D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1228198790178831D+0 + V=0.9913184235294912D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2026890814408786D+0 + V=0.1180207833238949D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2847745156464294D+0 + V=0.1296599602080921D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3656719078978026D+0 + V=0.1365871427428316D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4428264886713469D+0 + V=0.1402988604775325D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5140619627249735D+0 + V=0.1418645563595609D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6306401219166803D+0 + V=0.1421376741851662D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6716883332022612D+0 + V=0.1423996475490962D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6979792685336881D+0 + V=0.1431554042178567D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1446865674195309D+0 + V=0.9254401499865368D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3390263475411216D+0 + V=0.1250239995053509D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5335804651263506D+0 + V=0.1394365843329230D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6944024393349413D-1 + B=0.2355187894242326D+0 + V=0.1127089094671749D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2269004109529460D+0 + B=0.4102182474045730D+0 + V=0.1345753760910670D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8025574607775339D-1 + B=0.6214302417481605D+0 + V=0.1424957283316783D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1467999527896572D+0 + B=0.3245284345717394D+0 + V=0.1261523341237750D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1571507769824727D+0 + B=0.5224482189696630D+0 + V=0.1392547106052696D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2365702993157246D+0 + B=0.6017546634089558D+0 + V=0.1418761677877656D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7714815866765732D-1 + B=0.4346575516141163D+0 + V=0.1338366684479554D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3062936666210730D+0 + B=0.4908826589037616D+0 + V=0.1393700862676131D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3822477379524787D+0 + B=0.5648768149099500D+0 + V=0.1415914757466932D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0974(X,Y,Z,W,N) + DOUBLE PRECISION X( 974) + DOUBLE PRECISION Y( 974) + DOUBLE PRECISION Z( 974) + DOUBLE PRECISION W( 974) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 974-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1438294190527431D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1125772288287004D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4292963545341347D-1 + V=0.4948029341949241D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1051426854086404D+0 + V=0.7357990109125470D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1750024867623087D+0 + V=0.8889132771304384D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2477653379650257D+0 + V=0.9888347838921435D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3206567123955957D+0 + V=0.1053299681709471D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3916520749849983D+0 + V=0.1092778807014578D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4590825874187624D+0 + V=0.1114389394063227D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5214563888415861D+0 + V=0.1123724788051555D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6253170244654199D+0 + V=0.1125239325243814D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6637926744523170D+0 + V=0.1126153271815905D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6910410398498301D+0 + V=0.1130286931123841D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7052907007457760D+0 + V=0.1134986534363955D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1236686762657990D+0 + V=0.6823367927109931D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2940777114468387D+0 + V=0.9454158160447096D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4697753849207649D+0 + V=0.1074429975385679D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6334563241139567D+0 + V=0.1129300086569132D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5974048614181342D-1 + B=0.2029128752777523D+0 + V=0.8436884500901954D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1375760408473636D+0 + B=0.4602621942484054D+0 + V=0.1075255720448885D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3391016526336286D+0 + B=0.5030673999662036D+0 + V=0.1108577236864462D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1271675191439820D+0 + B=0.2817606422442134D+0 + V=0.9566475323783357D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2693120740413512D+0 + B=0.4331561291720157D+0 + V=0.1080663250717391D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1419786452601918D+0 + B=0.6256167358580814D+0 + V=0.1126797131196295D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6709284600738255D-1 + B=0.3798395216859157D+0 + V=0.1022568715358061D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7057738183256172D-1 + B=0.5517505421423520D+0 + V=0.1108960267713108D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2783888477882155D+0 + B=0.6029619156159187D+0 + V=0.1122790653435766D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1979578938917407D+0 + B=0.3589606329589096D+0 + V=0.1032401847117460D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2087307061103274D+0 + B=0.5348666438135476D+0 + V=0.1107249382283854D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4055122137872836D+0 + B=0.5674997546074373D+0 + V=0.1121780048519972D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1202(X,Y,Z,W,N) + DOUBLE PRECISION X(1202) + DOUBLE PRECISION Y(1202) + DOUBLE PRECISION Z(1202) + DOUBLE PRECISION W(1202) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1202-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1105189233267572D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9205232738090741D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9133159786443561D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3712636449657089D-1 + V=0.3690421898017899D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9140060412262223D-1 + V=0.5603990928680660D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1531077852469906D+0 + V=0.6865297629282609D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2180928891660612D+0 + V=0.7720338551145630D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2839874532200175D+0 + V=0.8301545958894795D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3491177600963764D+0 + V=0.8686692550179628D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4121431461444309D+0 + V=0.8927076285846890D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4718993627149127D+0 + V=0.9060820238568219D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5273145452842337D+0 + V=0.9119777254940867D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6209475332444019D+0 + V=0.9128720138604181D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6569722711857291D+0 + V=0.9130714935691735D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6841788309070143D+0 + V=0.9152873784554116D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012604330123631D+0 + V=0.9187436274321654D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1072382215478166D+0 + V=0.5176977312965694D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2582068959496968D+0 + V=0.7331143682101417D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4172752955306717D+0 + V=0.8463232836379928D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5700366911792503D+0 + V=0.9031122694253992D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9827986018263947D+0 + B=0.1771774022615325D+0 + V=0.6485778453163257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9624249230326228D+0 + B=0.2475716463426288D+0 + V=0.7435030910982369D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9402007994128811D+0 + B=0.3354616289066489D+0 + V=0.7998527891839054D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9320822040143202D+0 + B=0.3173615246611977D+0 + V=0.8101731497468018D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9043674199393299D+0 + B=0.4090268427085357D+0 + V=0.8483389574594331D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8912407560074747D+0 + B=0.3854291150669224D+0 + V=0.8556299257311812D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8676435628462708D+0 + B=0.4932221184851285D+0 + V=0.8803208679738260D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8581979986041619D+0 + B=0.4785320675922435D+0 + V=0.8811048182425720D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8396753624049856D+0 + B=0.4507422593157064D+0 + V=0.8850282341265444D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8165288564022188D+0 + B=0.5632123020762100D+0 + V=0.9021342299040653D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8015469370783529D+0 + B=0.5434303569693900D+0 + V=0.9010091677105086D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7773563069070351D+0 + B=0.5123518486419871D+0 + V=0.9022692938426915D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7661621213900394D+0 + B=0.6394279634749102D+0 + V=0.9158016174693465D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7553584143533510D+0 + B=0.6269805509024392D+0 + V=0.9131578003189435D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7344305757559503D+0 + B=0.6031161693096310D+0 + V=0.9107813579482705D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7043837184021765D+0 + B=0.5693702498468441D+0 + V=0.9105760258970126D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1454(X,Y,Z,W,N) + DOUBLE PRECISION X(1454) + DOUBLE PRECISION Y(1454) + DOUBLE PRECISION Z(1454) + DOUBLE PRECISION W(1454) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1454-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.7777160743261247D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7557646413004701D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3229290663413854D-1 + V=0.2841633806090617D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8036733271462222D-1 + V=0.4374419127053555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1354289960531653D+0 + V=0.5417174740872172D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1938963861114426D+0 + V=0.6148000891358593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2537343715011275D+0 + V=0.6664394485800705D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3135251434752570D+0 + V=0.7025039356923220D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3721558339375338D+0 + V=0.7268511789249627D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4286809575195696D+0 + V=0.7422637534208629D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4822510128282994D+0 + V=0.7509545035841214D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5320679333566263D+0 + V=0.7548535057718401D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6172998195394274D+0 + V=0.7554088969774001D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6510679849127481D+0 + V=0.7553147174442808D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6777315251687360D+0 + V=0.7564767653292297D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6963109410648741D+0 + V=0.7587991808518730D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7058935009831749D+0 + V=0.7608261832033027D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9955546194091857D+0 + V=0.4021680447874916D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9734115901794209D+0 + V=0.5804871793945964D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9275693732388626D+0 + V=0.6792151955945159D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8568022422795103D+0 + V=0.7336741211286294D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7623495553719372D+0 + V=0.7581866300989608D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5707522908892223D+0 + B=0.4387028039889501D+0 + V=0.7538257859800743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5196463388403083D+0 + B=0.3858908414762617D+0 + V=0.7483517247053123D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4646337531215351D+0 + B=0.3301937372343854D+0 + V=0.7371763661112059D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4063901697557691D+0 + B=0.2725423573563777D+0 + V=0.7183448895756934D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3456329466643087D+0 + B=0.2139510237495250D+0 + V=0.6895815529822191D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2831395121050332D+0 + B=0.1555922309786647D+0 + V=0.6480105801792886D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2197682022925330D+0 + B=0.9892878979686097D-1 + V=0.5897558896594636D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1564696098650355D+0 + B=0.4598642910675510D-1 + V=0.5095708849247346D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6027356673721295D+0 + B=0.3376625140173426D+0 + V=0.7536906428909755D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5496032320255096D+0 + B=0.2822301309727988D+0 + V=0.7472505965575118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4921707755234567D+0 + B=0.2248632342592540D+0 + V=0.7343017132279698D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4309422998598483D+0 + B=0.1666224723456479D+0 + V=0.7130871582177445D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3664108182313672D+0 + B=0.1086964901822169D+0 + V=0.6817022032112776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2990189057758436D+0 + B=0.5251989784120085D-1 + V=0.6380941145604121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6268724013144998D+0 + B=0.2297523657550023D+0 + V=0.7550381377920310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5707324144834607D+0 + B=0.1723080607093800D+0 + V=0.7478646640144802D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5096360901960365D+0 + B=0.1140238465390513D+0 + V=0.7335918720601220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4438729938312456D+0 + B=0.5611522095882537D-1 + V=0.7110120527658118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6419978471082389D+0 + B=0.1164174423140873D+0 + V=0.7571363978689501D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5817218061802611D+0 + B=0.5797589531445219D-1 + V=0.7489908329079234D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1730(X,Y,Z,W,N) + DOUBLE PRECISION X(1730) + DOUBLE PRECISION Y(1730) + DOUBLE PRECISION Z(1730) + DOUBLE PRECISION W(1730) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1730-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.6309049437420976D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6398287705571748D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6357185073530720D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2860923126194662D-1 + V=0.2221207162188168D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7142556767711522D-1 + V=0.3475784022286848D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1209199540995559D+0 + V=0.4350742443589804D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1738673106594379D+0 + V=0.4978569136522127D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2284645438467734D+0 + V=0.5435036221998053D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2834807671701512D+0 + V=0.5765913388219542D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3379680145467339D+0 + V=0.6001200359226003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3911355454819537D+0 + V=0.6162178172717512D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4422860353001403D+0 + V=0.6265218152438485D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4907781568726057D+0 + V=0.6323987160974212D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5360006153211468D+0 + V=0.6350767851540569D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6142105973596603D+0 + V=0.6354362775297107D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6459300387977504D+0 + V=0.6352302462706235D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718056125089225D+0 + V=0.6358117881417972D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6910888533186254D+0 + V=0.6373101590310117D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7030467416823252D+0 + V=0.6390428961368665D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8354951166354646D-1 + V=0.3186913449946576D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2050143009099486D+0 + V=0.4678028558591711D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3370208290706637D+0 + V=0.5538829697598626D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4689051484233963D+0 + V=0.6044475907190476D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5939400424557334D+0 + V=0.6313575103509012D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1394983311832261D+0 + B=0.4097581162050343D-1 + V=0.4078626431855630D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1967999180485014D+0 + B=0.8851987391293348D-1 + V=0.4759933057812725D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2546183732548967D+0 + B=0.1397680182969819D+0 + V=0.5268151186413440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3121281074713875D+0 + B=0.1929452542226526D+0 + V=0.5643048560507316D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3685981078502492D+0 + B=0.2467898337061562D+0 + V=0.5914501076613073D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4233760321547856D+0 + B=0.3003104124785409D+0 + V=0.6104561257874195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4758671236059246D+0 + B=0.3526684328175033D+0 + V=0.6230252860707806D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5255178579796463D+0 + B=0.4031134861145713D+0 + V=0.6305618761760796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5718025633734589D+0 + B=0.4509426448342351D+0 + V=0.6343092767597889D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2686927772723415D+0 + B=0.4711322502423248D-1 + V=0.5176268945737826D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3306006819904809D+0 + B=0.9784487303942695D-1 + V=0.5564840313313692D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3904906850594983D+0 + B=0.1505395810025273D+0 + V=0.5856426671038980D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4479957951904390D+0 + B=0.2039728156296050D+0 + V=0.6066386925777091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5027076848919780D+0 + B=0.2571529941121107D+0 + V=0.6208824962234458D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5542087392260217D+0 + B=0.3092191375815670D+0 + V=0.6296314297822907D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6020850887375187D+0 + B=0.3593807506130276D+0 + V=0.6340423756791859D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4019851409179594D+0 + B=0.5063389934378671D-1 + V=0.5829627677107342D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4635614567449800D+0 + B=0.1032422269160612D+0 + V=0.6048693376081110D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5215860931591575D+0 + B=0.1566322094006254D+0 + V=0.6202362317732461D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5758202499099271D+0 + B=0.2098082827491099D+0 + V=0.6299005328403779D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6259893683876795D+0 + B=0.2618824114553391D+0 + V=0.6347722390609353D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5313795124811891D+0 + B=0.5263245019338556D-1 + V=0.6203778981238834D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5893317955931995D+0 + B=0.1061059730982005D+0 + V=0.6308414671239979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6426246321215801D+0 + B=0.1594171564034221D+0 + V=0.6362706466959498D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6511904367376113D+0 + B=0.5354789536565540D-1 + V=0.6375414170333233D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2030(X,Y,Z,W,N) + DOUBLE PRECISION X(2030) + DOUBLE PRECISION Y(2030) + DOUBLE PRECISION Z(2030) + DOUBLE PRECISION W(2030) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2030-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.4656031899197431D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5421549195295507D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2540835336814348D-1 + V=0.1778522133346553D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6399322800504915D-1 + V=0.2811325405682796D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1088269469804125D+0 + V=0.3548896312631459D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1570670798818287D+0 + V=0.4090310897173364D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2071163932282514D+0 + V=0.4493286134169965D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2578914044450844D+0 + V=0.4793728447962723D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3085687558169623D+0 + V=0.5015415319164265D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3584719706267024D+0 + V=0.5175127372677937D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4070135594428709D+0 + V=0.5285522262081019D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4536618626222638D+0 + V=0.5356832703713962D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4979195686463577D+0 + V=0.5397914736175170D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5393075111126999D+0 + V=0.5416899441599930D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6115617676843916D+0 + V=0.5419308476889938D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6414308435160159D+0 + V=0.5416936902030596D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6664099412721607D+0 + V=0.5419544338703164D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6859161771214913D+0 + V=0.5428983656630975D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6993625593503890D+0 + V=0.5442286500098193D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7062393387719380D+0 + V=0.5452250345057301D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7479028168349763D-1 + V=0.2568002497728530D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1848951153969366D+0 + V=0.3827211700292145D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3059529066581305D+0 + V=0.4579491561917824D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4285556101021362D+0 + V=0.5042003969083574D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5468758653496526D+0 + V=0.5312708889976025D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6565821978343439D+0 + V=0.5438401790747117D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1253901572367117D+0 + B=0.3681917226439641D-1 + V=0.3316041873197344D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1775721510383941D+0 + B=0.7982487607213301D-1 + V=0.3899113567153771D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2305693358216114D+0 + B=0.1264640966592335D+0 + V=0.4343343327201309D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2836502845992063D+0 + B=0.1751585683418957D+0 + V=0.4679415262318919D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3361794746232590D+0 + B=0.2247995907632670D+0 + V=0.4930847981631031D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3875979172264824D+0 + B=0.2745299257422246D+0 + V=0.5115031867540091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4374019316999074D+0 + B=0.3236373482441118D+0 + V=0.5245217148457367D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4851275843340022D+0 + B=0.3714967859436741D+0 + V=0.5332041499895321D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5303391803806868D+0 + B=0.4175353646321745D+0 + V=0.5384583126021542D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726197380596287D+0 + B=0.4612084406355461D+0 + V=0.5411067210798852D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2431520732564863D+0 + B=0.4258040133043952D-1 + V=0.4259797391468714D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3002096800895869D+0 + B=0.8869424306722721D-1 + V=0.4604931368460021D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3558554457457432D+0 + B=0.1368811706510655D+0 + V=0.4871814878255202D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4097782537048887D+0 + B=0.1860739985015033D+0 + V=0.5072242910074885D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4616337666067458D+0 + B=0.2354235077395853D+0 + V=0.5217069845235350D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5110707008417874D+0 + B=0.2842074921347011D+0 + V=0.5315785966280310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5577415286163795D+0 + B=0.3317784414984102D+0 + V=0.5376833708758905D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6013060431366950D+0 + B=0.3775299002040700D+0 + V=0.5408032092069521D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3661596767261781D+0 + B=0.4599367887164592D-1 + V=0.4842744917904866D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4237633153506581D+0 + B=0.9404893773654421D-1 + V=0.5048926076188130D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4786328454658452D+0 + B=0.1431377109091971D+0 + V=0.5202607980478373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5305702076789774D+0 + B=0.1924186388843570D+0 + V=0.5309932388325743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5793436224231788D+0 + B=0.2411590944775190D+0 + V=0.5377419770895208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6247069017094747D+0 + B=0.2886871491583605D+0 + V=0.5411696331677717D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4874315552535204D+0 + B=0.4804978774953206D-1 + V=0.5197996293282420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5427337322059053D+0 + B=0.9716857199366665D-1 + V=0.5311120836622945D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5943493747246700D+0 + B=0.1465205839795055D+0 + V=0.5384309319956951D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6421314033564943D+0 + B=0.1953579449803574D+0 + V=0.5421859504051886D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6020628374713980D+0 + B=0.4916375015738108D-1 + V=0.5390948355046314D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6529222529856881D+0 + B=0.9861621540127005D-1 + V=0.5433312705027845D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2354(X,Y,Z,W,N) + DOUBLE PRECISION X(2354) + DOUBLE PRECISION Y(2354) + DOUBLE PRECISION Z(2354) + DOUBLE PRECISION W(2354) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2354-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3922616270665292D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4703831750854424D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4678202801282136D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2290024646530589D-1 + V=0.1437832228979900D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5779086652271284D-1 + V=0.2303572493577644D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9863103576375984D-1 + V=0.2933110752447454D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1428155792982185D+0 + V=0.3402905998359838D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1888978116601463D+0 + V=0.3759138466870372D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2359091682970210D+0 + V=0.4030638447899798D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2831228833706171D+0 + V=0.4236591432242211D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3299495857966693D+0 + V=0.4390522656946746D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3758840802660796D+0 + V=0.4502523466626247D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4204751831009480D+0 + V=0.4580577727783541D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4633068518751051D+0 + V=0.4631391616615899D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5039849474507313D+0 + V=0.4660928953698676D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5421265793440747D+0 + V=0.4674751807936953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6092660230557310D+0 + V=0.4676414903932920D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6374654204984869D+0 + V=0.4674086492347870D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6615136472609892D+0 + V=0.4674928539483207D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6809487285958127D+0 + V=0.4680748979686447D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6952980021665196D+0 + V=0.4690449806389040D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7041245497695400D+0 + V=0.4699877075860818D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6744033088306065D-1 + V=0.2099942281069176D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1678684485334166D+0 + V=0.3172269150712804D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2793559049539613D+0 + V=0.3832051358546523D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3935264218057639D+0 + V=0.4252193818146985D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5052629268232558D+0 + V=0.4513807963755000D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6107905315437531D+0 + V=0.4657797469114178D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1135081039843524D+0 + B=0.3331954884662588D-1 + V=0.2733362800522836D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1612866626099378D+0 + B=0.7247167465436538D-1 + V=0.3235485368463559D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2100786550168205D+0 + B=0.1151539110849745D+0 + V=0.3624908726013453D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2592282009459942D+0 + B=0.1599491097143677D+0 + V=0.3925540070712828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3081740561320203D+0 + B=0.2058699956028027D+0 + V=0.4156129781116235D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3564289781578164D+0 + B=0.2521624953502911D+0 + V=0.4330644984623263D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4035587288240703D+0 + B=0.2982090785797674D+0 + V=0.4459677725921312D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4491671196373903D+0 + B=0.3434762087235733D+0 + V=0.4551593004456795D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4928854782917489D+0 + B=0.3874831357203437D+0 + V=0.4613341462749918D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5343646791958988D+0 + B=0.4297814821746926D+0 + V=0.4651019618269806D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5732683216530990D+0 + B=0.4699402260943537D+0 + V=0.4670249536100625D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2214131583218986D+0 + B=0.3873602040643895D-1 + V=0.3549555576441708D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2741796504750071D+0 + B=0.8089496256902013D-1 + V=0.3856108245249010D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3259797439149485D+0 + B=0.1251732177620872D+0 + V=0.4098622845756882D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3765441148826891D+0 + B=0.1706260286403185D+0 + V=0.4286328604268950D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4255773574530558D+0 + B=0.2165115147300408D+0 + V=0.4427802198993945D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4727795117058430D+0 + B=0.2622089812225259D+0 + V=0.4530473511488561D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5178546895819012D+0 + B=0.3071721431296201D+0 + V=0.4600805475703138D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5605141192097460D+0 + B=0.3508998998801138D+0 + V=0.4644599059958017D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6004763319352512D+0 + B=0.3929160876166931D+0 + V=0.4667274455712508D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3352842634946949D+0 + B=0.4202563457288019D-1 + V=0.4069360518020356D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3891971629814670D+0 + B=0.8614309758870850D-1 + V=0.4260442819919195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4409875565542281D+0 + B=0.1314500879380001D+0 + V=0.4408678508029063D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4904893058592484D+0 + B=0.1772189657383859D+0 + V=0.4518748115548597D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5375056138769549D+0 + B=0.2228277110050294D+0 + V=0.4595564875375116D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5818255708669969D+0 + B=0.2677179935014386D+0 + V=0.4643988774315846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6232334858144959D+0 + B=0.3113675035544165D+0 + V=0.4668827491646946D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4489485354492058D+0 + B=0.4409162378368174D-1 + V=0.4400541823741973D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5015136875933150D+0 + B=0.8939009917748489D-1 + V=0.4514512890193797D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5511300550512623D+0 + B=0.1351806029383365D+0 + V=0.4596198627347549D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5976720409858000D+0 + B=0.1808370355053196D+0 + V=0.4648659016801781D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6409956378989354D+0 + B=0.2257852192301602D+0 + V=0.4675502017157673D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5581222330827514D+0 + B=0.4532173421637160D-1 + V=0.4598494476455523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6074705984161695D+0 + B=0.9117488031840314D-1 + V=0.4654916955152048D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6532272537379033D+0 + B=0.1369294213140155D+0 + V=0.4684709779505137D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6594761494500487D+0 + B=0.4589901487275583D-1 + V=0.4691445539106986D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2702(X,Y,Z,W,N) + DOUBLE PRECISION X(2702) + DOUBLE PRECISION Y(2702) + DOUBLE PRECISION Z(2702) + DOUBLE PRECISION W(2702) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2702-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2998675149888161D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4077860529495355D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2065562538818703D-1 + V=0.1185349192520667D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5250918173022379D-1 + V=0.1913408643425751D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8993480082038376D-1 + V=0.2452886577209897D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1306023924436019D+0 + V=0.2862408183288702D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1732060388531418D+0 + V=0.3178032258257357D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2168727084820249D+0 + V=0.3422945667633690D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2609528309173586D+0 + V=0.3612790520235922D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3049252927938952D+0 + V=0.3758638229818521D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3483484138084404D+0 + V=0.3868711798859953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3908321549106406D+0 + V=0.3949429933189938D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4320210071894814D+0 + V=0.4006068107541156D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4715824795890053D+0 + V=0.4043192149672723D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5091984794078453D+0 + V=0.4064947495808078D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5445580145650803D+0 + V=0.4075245619813152D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6072575796841768D+0 + V=0.4076423540893566D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6339484505755803D+0 + V=0.4074280862251555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6570718257486958D+0 + V=0.4074163756012244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6762557330090709D+0 + V=0.4077647795071246D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911161696923790D+0 + V=0.4084517552782530D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012841911659961D+0 + V=0.4092468459224052D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7064559272410020D+0 + V=0.4097872687240906D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6123554989894765D-1 + V=0.1738986811745028D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1533070348312393D+0 + V=0.2659616045280191D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2563902605244206D+0 + V=0.3240596008171533D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3629346991663361D+0 + V=0.3621195964432943D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4683949968987538D+0 + V=0.3868838330760539D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5694479240657952D+0 + V=0.4018911532693111D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6634465430993955D+0 + V=0.4089929432983252D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1033958573552305D+0 + B=0.3034544009063584D-1 + V=0.2279907527706409D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1473521412414395D+0 + B=0.6618803044247135D-1 + V=0.2715205490578897D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1924552158705967D+0 + B=0.1054431128987715D+0 + V=0.3057917896703976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2381094362890328D+0 + B=0.1468263551238858D+0 + V=0.3326913052452555D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838121707936760D+0 + B=0.1894486108187886D+0 + V=0.3537334711890037D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3291323133373415D+0 + B=0.2326374238761579D+0 + V=0.3700567500783129D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3736896978741460D+0 + B=0.2758485808485768D+0 + V=0.3825245372589122D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4171406040760013D+0 + B=0.3186179331996921D+0 + V=0.3918125171518296D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4591677985256915D+0 + B=0.3605329796303794D+0 + V=0.3984720419937579D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4994733831718418D+0 + B=0.4012147253586509D+0 + V=0.4029746003338211D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5377731830445096D+0 + B=0.4403050025570692D+0 + V=0.4057428632156627D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5737917830001331D+0 + B=0.4774565904277483D+0 + V=0.4071719274114857D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2027323586271389D+0 + B=0.3544122504976147D-1 + V=0.2990236950664119D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2516942375187273D+0 + B=0.7418304388646328D-1 + V=0.3262951734212878D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3000227995257181D+0 + B=0.1150502745727186D+0 + V=0.3482634608242413D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3474806691046342D+0 + B=0.1571963371209364D+0 + V=0.3656596681700892D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3938103180359209D+0 + B=0.1999631877247100D+0 + V=0.3791740467794218D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4387519590455703D+0 + B=0.2428073457846535D+0 + V=0.3894034450156905D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4820503960077787D+0 + B=0.2852575132906155D+0 + V=0.3968600245508371D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5234573778475101D+0 + B=0.3268884208674639D+0 + V=0.4019931351420050D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5627318647235282D+0 + B=0.3673033321675939D+0 + V=0.4052108801278599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5996390607156954D+0 + B=0.4061211551830290D+0 + V=0.4068978613940934D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3084780753791947D+0 + B=0.3860125523100059D-1 + V=0.3454275351319704D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3589988275920223D+0 + B=0.7928938987104867D-1 + V=0.3629963537007920D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4078628415881973D+0 + B=0.1212614643030087D+0 + V=0.3770187233889873D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4549287258889735D+0 + B=0.1638770827382693D+0 + V=0.3878608613694378D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5000278512957279D+0 + B=0.2065965798260176D+0 + V=0.3959065270221274D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5429785044928199D+0 + B=0.2489436378852235D+0 + V=0.4015286975463570D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5835939850491711D+0 + B=0.2904811368946891D+0 + V=0.4050866785614717D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6216870353444856D+0 + B=0.3307941957666609D+0 + V=0.4069320185051913D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4151104662709091D+0 + B=0.4064829146052554D-1 + V=0.3760120964062763D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4649804275009218D+0 + B=0.8258424547294755D-1 + V=0.3870969564418064D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5124695757009662D+0 + B=0.1251841962027289D+0 + V=0.3955287790534055D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5574711100606224D+0 + B=0.1679107505976331D+0 + V=0.4015361911302668D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5998597333287227D+0 + B=0.2102805057358715D+0 + V=0.4053836986719548D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6395007148516600D+0 + B=0.2518418087774107D+0 + V=0.4073578673299117D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5188456224746252D+0 + B=0.4194321676077518D-1 + V=0.3954628379231406D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5664190707942778D+0 + B=0.8457661551921499D-1 + V=0.4017645508847530D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6110464353283153D+0 + B=0.1273652932519396D+0 + V=0.4059030348651293D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6526430302051563D+0 + B=0.1698173239076354D+0 + V=0.4080565809484880D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6167551880377548D+0 + B=0.4266398851548864D-1 + V=0.4063018753664651D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6607195418355383D+0 + B=0.8551925814238349D-1 + V=0.4087191292799671D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3074(X,Y,Z,W,N) + DOUBLE PRECISION X(3074) + DOUBLE PRECISION Y(3074) + DOUBLE PRECISION Z(3074) + DOUBLE PRECISION W(3074) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3074-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2599095953754734D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3603134089687541D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3586067974412447D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1886108518723392D-1 + V=0.9831528474385880D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4800217244625303D-1 + V=0.1605023107954450D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8244922058397242D-1 + V=0.2072200131464099D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1200408362484023D+0 + V=0.2431297618814187D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1595773530809965D+0 + V=0.2711819064496707D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2002635973434064D+0 + V=0.2932762038321116D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2415127590139982D+0 + V=0.3107032514197368D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2828584158458477D+0 + V=0.3243808058921213D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3239091015338138D+0 + V=0.3349899091374030D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3643225097962194D+0 + V=0.3430580688505218D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4037897083691802D+0 + V=0.3490124109290343D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4420247515194127D+0 + V=0.3532148948561955D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4787572538464938D+0 + V=0.3559862669062833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5137265251275234D+0 + V=0.3576224317551411D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5466764056654611D+0 + V=0.3584050533086076D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6054859420813535D+0 + V=0.3584903581373224D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6308106701764562D+0 + V=0.3582991879040586D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6530369230179584D+0 + V=0.3582371187963125D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718609524611158D+0 + V=0.3584353631122350D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6869676499894013D+0 + V=0.3589120166517785D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6980467077240748D+0 + V=0.3595445704531601D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7048241721250522D+0 + V=0.3600943557111074D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5591105222058232D-1 + V=0.1456447096742039D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1407384078513916D+0 + V=0.2252370188283782D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2364035438976309D+0 + V=0.2766135443474897D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3360602737818170D+0 + V=0.3110729491500851D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4356292630054665D+0 + V=0.3342506712303391D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321569415256174D+0 + V=0.3491981834026860D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6232956305040554D+0 + V=0.3576003604348932D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9469870086838469D-1 + B=0.2778748387309470D-1 + V=0.1921921305788564D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1353170300568141D+0 + B=0.6076569878628364D-1 + V=0.2301458216495632D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1771679481726077D+0 + B=0.9703072762711040D-1 + V=0.2604248549522893D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2197066664231751D+0 + B=0.1354112458524762D+0 + V=0.2845275425870697D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2624783557374927D+0 + B=0.1750996479744100D+0 + V=0.3036870897974840D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3050969521214442D+0 + B=0.2154896907449802D+0 + V=0.3188414832298066D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3472252637196021D+0 + B=0.2560954625740152D+0 + V=0.3307046414722089D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3885610219026360D+0 + B=0.2965070050624096D+0 + V=0.3398330969031360D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4288273776062765D+0 + B=0.3363641488734497D+0 + V=0.3466757899705373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4677662471302948D+0 + B=0.3753400029836788D+0 + V=0.3516095923230054D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5051333589553359D+0 + B=0.4131297522144286D+0 + V=0.3549645184048486D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5406942145810492D+0 + B=0.4494423776081795D+0 + V=0.3570415969441392D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5742204122576457D+0 + B=0.4839938958841502D+0 + V=0.3581251798496118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1865407027225188D+0 + B=0.3259144851070796D-1 + V=0.2543491329913348D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2321186453689432D+0 + B=0.6835679505297343D-1 + V=0.2786711051330776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2773159142523882D+0 + B=0.1062284864451989D+0 + V=0.2985552361083679D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3219200192237254D+0 + B=0.1454404409323047D+0 + V=0.3145867929154039D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3657032593944029D+0 + B=0.1854018282582510D+0 + V=0.3273290662067609D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4084376778363622D+0 + B=0.2256297412014750D+0 + V=0.3372705511943501D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4499004945751427D+0 + B=0.2657104425000896D+0 + V=0.3448274437851510D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4898758141326335D+0 + B=0.3052755487631557D+0 + V=0.3503592783048583D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5281547442266309D+0 + B=0.3439863920645423D+0 + V=0.3541854792663162D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5645346989813992D+0 + B=0.3815229456121914D+0 + V=0.3565995517909428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5988181252159848D+0 + B=0.4175752420966734D+0 + V=0.3578802078302898D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2850425424471603D+0 + B=0.3562149509862536D-1 + V=0.2958644592860982D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3324619433027876D+0 + B=0.7330318886871096D-1 + V=0.3119548129116835D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3785848333076282D+0 + B=0.1123226296008472D+0 + V=0.3250745225005984D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4232891028562115D+0 + B=0.1521084193337708D+0 + V=0.3355153415935208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4664287050829722D+0 + B=0.1921844459223610D+0 + V=0.3435847568549328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5078458493735726D+0 + B=0.2321360989678303D+0 + V=0.3495786831622488D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5473779816204180D+0 + B=0.2715886486360520D+0 + V=0.3537767805534621D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5848617133811376D+0 + B=0.3101924707571355D+0 + V=0.3564459815421428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6201348281584888D+0 + B=0.3476121052890973D+0 + V=0.3578464061225468D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3852191185387871D+0 + B=0.3763224880035108D-1 + V=0.3239748762836212D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4325025061073423D+0 + B=0.7659581935637135D-1 + V=0.3345491784174287D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4778486229734490D+0 + B=0.1163381306083900D+0 + V=0.3429126177301782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5211663693009000D+0 + B=0.1563890598752899D+0 + V=0.3492420343097421D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5623469504853703D+0 + B=0.1963320810149200D+0 + V=0.3537399050235257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6012718188659246D+0 + B=0.2357847407258738D+0 + V=0.3566209152659172D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6378179206390117D+0 + B=0.2743846121244060D+0 + V=0.3581084321919782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4836936460214534D+0 + B=0.3895902610739024D-1 + V=0.3426522117591512D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5293792562683797D+0 + B=0.7871246819312640D-1 + V=0.3491848770121379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726281253100033D+0 + B=0.1187963808202981D+0 + V=0.3539318235231476D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6133658776169068D+0 + B=0.1587914708061787D+0 + V=0.3570231438458694D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6515085491865307D+0 + B=0.1983058575227646D+0 + V=0.3586207335051714D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5778692716064976D+0 + B=0.3977209689791542D-1 + V=0.3541196205164025D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6207904288086192D+0 + B=0.7990157592981152D-1 + V=0.3574296911573953D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6608688171046802D+0 + B=0.1199671308754309D+0 + V=0.3591993279818963D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6656263089489130D+0 + B=0.4015955957805969D-1 + V=0.3595855034661997D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3470(X,Y,Z,W,N) + DOUBLE PRECISION X(3470) + DOUBLE PRECISION Y(3470) + DOUBLE PRECISION Z(3470) + DOUBLE PRECISION W(3470) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3470-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2040382730826330D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3178149703889544D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1721420832906233D-1 + V=0.8288115128076110D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4408875374981770D-1 + V=0.1360883192522954D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7594680813878681D-1 + V=0.1766854454542662D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1108335359204799D+0 + V=0.2083153161230153D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1476517054388567D+0 + V=0.2333279544657158D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1856731870860615D+0 + V=0.2532809539930247D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2243634099428821D+0 + V=0.2692472184211158D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2633006881662727D+0 + V=0.2819949946811885D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3021340904916283D+0 + V=0.2920953593973030D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3405594048030089D+0 + V=0.2999889782948352D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3783044434007372D+0 + V=0.3060292120496902D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4151194767407910D+0 + V=0.3105109167522192D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4507705766443257D+0 + V=0.3136902387550312D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4850346056573187D+0 + V=0.3157984652454632D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5176950817792470D+0 + V=0.3170516518425422D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5485384240820989D+0 + V=0.3176568425633755D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6039117238943308D+0 + V=0.3177198411207062D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6279956655573113D+0 + V=0.3175519492394733D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6493636169568952D+0 + V=0.3174654952634756D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6677644117704504D+0 + V=0.3175676415467654D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6829368572115624D+0 + V=0.3178923417835410D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6946195818184121D+0 + V=0.3183788287531909D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7025711542057026D+0 + V=0.3188755151918807D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7066004767140119D+0 + V=0.3191916889313849D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5132537689946062D-1 + V=0.1231779611744508D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1297994661331225D+0 + V=0.1924661373839880D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2188852049401307D+0 + V=0.2380881867403424D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3123174824903457D+0 + V=0.2693100663037885D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4064037620738195D+0 + V=0.2908673382834366D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4984958396944782D+0 + V=0.3053914619381535D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5864975046021365D+0 + V=0.3143916684147777D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6686711634580175D+0 + V=0.3187042244055363D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8715738780835950D-1 + B=0.2557175233367578D-1 + V=0.1635219535869790D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1248383123134007D+0 + B=0.5604823383376681D-1 + V=0.1968109917696070D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1638062693383378D+0 + B=0.8968568601900765D-1 + V=0.2236754342249974D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2035586203373176D+0 + B=0.1254086651976279D+0 + V=0.2453186687017181D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2436798975293774D+0 + B=0.1624780150162012D+0 + V=0.2627551791580541D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838207507773806D+0 + B=0.2003422342683208D+0 + V=0.2767654860152220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3236787502217692D+0 + B=0.2385628026255263D+0 + V=0.2879467027765895D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3629849554840691D+0 + B=0.2767731148783578D+0 + V=0.2967639918918702D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4014948081992087D+0 + B=0.3146542308245309D+0 + V=0.3035900684660351D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4389818379260225D+0 + B=0.3519196415895088D+0 + V=0.3087338237298308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4752331143674377D+0 + B=0.3883050984023654D+0 + V=0.3124608838860167D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5100457318374018D+0 + B=0.4235613423908649D+0 + V=0.3150084294226743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5432238388954868D+0 + B=0.4574484717196220D+0 + V=0.3165958398598402D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5745758685072442D+0 + B=0.4897311639255524D+0 + V=0.3174320440957372D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1723981437592809D+0 + B=0.3010630597881105D-1 + V=0.2182188909812599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2149553257844597D+0 + B=0.6326031554204694D-1 + V=0.2399727933921445D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2573256081247422D+0 + B=0.9848566980258631D-1 + V=0.2579796133514652D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2993163751238106D+0 + B=0.1350835952384266D+0 + V=0.2727114052623535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3407238005148000D+0 + B=0.1725184055442181D+0 + V=0.2846327656281355D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3813454978483264D+0 + B=0.2103559279730725D+0 + V=0.2941491102051334D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4209848104423343D+0 + B=0.2482278774554860D+0 + V=0.3016049492136107D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4594519699996300D+0 + B=0.2858099509982883D+0 + V=0.3072949726175648D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4965640166185930D+0 + B=0.3228075659915428D+0 + V=0.3114768142886460D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321441655571562D+0 + B=0.3589459907204151D+0 + V=0.3143823673666223D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5660208438582166D+0 + B=0.3939630088864310D+0 + V=0.3162269764661535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5980264315964364D+0 + B=0.4276029922949089D+0 + V=0.3172164663759821D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2644215852350733D+0 + B=0.3300939429072552D-1 + V=0.2554575398967435D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3090113743443063D+0 + B=0.6803887650078501D-1 + V=0.2701704069135677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3525871079197808D+0 + B=0.1044326136206709D+0 + V=0.2823693413468940D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3950418005354029D+0 + B=0.1416751597517679D+0 + V=0.2922898463214289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4362475663430163D+0 + B=0.1793408610504821D+0 + V=0.3001829062162428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4760661812145854D+0 + B=0.2170630750175722D+0 + V=0.3062890864542953D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5143551042512103D+0 + B=0.2545145157815807D+0 + V=0.3108328279264746D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5509709026935597D+0 + B=0.2913940101706601D+0 + V=0.3140243146201245D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5857711030329428D+0 + B=0.3274169910910705D+0 + V=0.3160638030977130D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6186149917404392D+0 + B=0.3623081329317265D+0 + V=0.3171462882206275D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3586894569557064D+0 + B=0.3497354386450040D-1 + V=0.2812388416031796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4035266610019441D+0 + B=0.7129736739757095D-1 + V=0.2912137500288045D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4467775312332510D+0 + B=0.1084758620193165D+0 + V=0.2993241256502206D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4883638346608543D+0 + B=0.1460915689241772D+0 + V=0.3057101738983822D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5281908348434601D+0 + B=0.1837790832369980D+0 + V=0.3105319326251432D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5661542687149311D+0 + B=0.2212075390874021D+0 + V=0.3139565514428167D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6021450102031452D+0 + B=0.2580682841160985D+0 + V=0.3161543006806366D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6360520783610050D+0 + B=0.2940656362094121D+0 + V=0.3172985960613294D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4521611065087196D+0 + B=0.3631055365867002D-1 + V=0.2989400336901431D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4959365651560963D+0 + B=0.7348318468484350D-1 + V=0.3054555883947677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5376815804038283D+0 + B=0.1111087643812648D+0 + V=0.3104764960807702D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5773314480243768D+0 + B=0.1488226085145408D+0 + V=0.3141015825977616D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6148113245575056D+0 + B=0.1862892274135151D+0 + V=0.3164520621159896D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6500407462842380D+0 + B=0.2231909701714456D+0 + V=0.3176652305912204D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5425151448707213D+0 + B=0.3718201306118944D-1 + V=0.3105097161023939D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5841860556907931D+0 + B=0.7483616335067346D-1 + V=0.3143014117890550D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6234632186851500D+0 + B=0.1125990834266120D+0 + V=0.3168172866287200D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6602934551848843D+0 + B=0.1501303813157619D+0 + V=0.3181401865570968D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6278573968375105D+0 + B=0.3767559930245720D-1 + V=0.3170663659156037D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6665611711264577D+0 + B=0.7548443301360158D-1 + V=0.3185447944625510D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3890(X,Y,Z,W,N) + DOUBLE PRECISION X(3890) + DOUBLE PRECISION Y(3890) + DOUBLE PRECISION Z(3890) + DOUBLE PRECISION W(3890) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3890-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1807395252196920D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2848008782238827D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2836065837530581D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1587876419858352D-1 + V=0.7013149266673816D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4069193593751206D-1 + V=0.1162798021956766D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7025888115257997D-1 + V=0.1518728583972105D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1027495450028704D+0 + V=0.1798796108216934D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1371457730893426D+0 + V=0.2022593385972785D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1727758532671953D+0 + V=0.2203093105575464D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2091492038929037D+0 + V=0.2349294234299855D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2458813281751915D+0 + V=0.2467682058747003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2826545859450066D+0 + V=0.2563092683572224D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3191957291799622D+0 + V=0.2639253896763318D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3552621469299578D+0 + V=0.2699137479265108D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3906329503406230D+0 + V=0.2745196420166739D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4251028614093031D+0 + V=0.2779529197397593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4584777520111870D+0 + V=0.2803996086684265D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4905711358710193D+0 + V=0.2820302356715842D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5212011669847385D+0 + V=0.2830056747491068D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5501878488737995D+0 + V=0.2834808950776839D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6025037877479342D+0 + V=0.2835282339078929D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6254572689549016D+0 + V=0.2833819267065800D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6460107179528248D+0 + V=0.2832858336906784D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6639541138154251D+0 + V=0.2833268235451244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6790688515667495D+0 + V=0.2835432677029253D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911338580371512D+0 + V=0.2839091722743049D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6999385956126490D+0 + V=0.2843308178875841D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7053037748656896D+0 + V=0.2846703550533846D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4732224387180115D-1 + V=0.1051193406971900D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1202100529326803D+0 + V=0.1657871838796974D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2034304820664855D+0 + V=0.2064648113714232D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2912285643573002D+0 + V=0.2347942745819741D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3802361792726768D+0 + V=0.2547775326597726D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4680598511056146D+0 + V=0.2686876684847025D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5528151052155599D+0 + V=0.2778665755515867D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6329386307803041D+0 + V=0.2830996616782929D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8056516651369069D-1 + B=0.2363454684003124D-1 + V=0.1403063340168372D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1156476077139389D+0 + B=0.5191291632545936D-1 + V=0.1696504125939477D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1520473382760421D+0 + B=0.8322715736994519D-1 + V=0.1935787242745390D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1892986699745931D+0 + B=0.1165855667993712D+0 + V=0.2130614510521968D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2270194446777792D+0 + B=0.1513077167409504D+0 + V=0.2289381265931048D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2648908185093273D+0 + B=0.1868882025807859D+0 + V=0.2418630292816186D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3026389259574136D+0 + B=0.2229277629776224D+0 + V=0.2523400495631193D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3400220296151384D+0 + B=0.2590951840746235D+0 + V=0.2607623973449605D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3768217953335510D+0 + B=0.2951047291750847D+0 + V=0.2674441032689209D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4128372900921884D+0 + B=0.3307019714169930D+0 + V=0.2726432360343356D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4478807131815630D+0 + B=0.3656544101087634D+0 + V=0.2765787685924545D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4817742034089257D+0 + B=0.3997448951939695D+0 + V=0.2794428690642224D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5143472814653344D+0 + B=0.4327667110812024D+0 + V=0.2814099002062895D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5454346213905650D+0 + B=0.4645196123532293D+0 + V=0.2826429531578994D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5748739313170252D+0 + B=0.4948063555703345D+0 + V=0.2832983542550884D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1599598738286342D+0 + B=0.2792357590048985D-1 + V=0.1886695565284976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1998097412500951D+0 + B=0.5877141038139065D-1 + V=0.2081867882748234D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2396228952566202D+0 + B=0.9164573914691377D-1 + V=0.2245148680600796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2792228341097746D+0 + B=0.1259049641962687D+0 + V=0.2380370491511872D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3184251107546741D+0 + B=0.1610594823400863D+0 + V=0.2491398041852455D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3570481164426244D+0 + B=0.1967151653460898D+0 + V=0.2581632405881230D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3949164710492144D+0 + B=0.2325404606175168D+0 + V=0.2653965506227417D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318617293970503D+0 + B=0.2682461141151439D+0 + V=0.2710857216747087D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4677221009931678D+0 + B=0.3035720116011973D+0 + V=0.2754434093903659D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5023417939270955D+0 + B=0.3382781859197439D+0 + V=0.2786579932519380D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5355701836636128D+0 + B=0.3721383065625942D+0 + V=0.2809011080679474D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5672608451328771D+0 + B=0.4049346360466055D+0 + V=0.2823336184560987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5972704202540162D+0 + B=0.4364538098633802D+0 + V=0.2831101175806309D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2461687022333596D+0 + B=0.3070423166833368D-1 + V=0.2221679970354546D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2881774566286831D+0 + B=0.6338034669281885D-1 + V=0.2356185734270703D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3293963604116978D+0 + B=0.9742862487067941D-1 + V=0.2469228344805590D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3697303822241377D+0 + B=0.1323799532282290D+0 + V=0.2562726348642046D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4090663023135127D+0 + B=0.1678497018129336D+0 + V=0.2638756726753028D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4472819355411712D+0 + B=0.2035095105326114D+0 + V=0.2699311157390862D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4842513377231437D+0 + B=0.2390692566672091D+0 + V=0.2746233268403837D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5198477629962928D+0 + B=0.2742649818076149D+0 + V=0.2781225674454771D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5539453011883145D+0 + B=0.3088503806580094D+0 + V=0.2805881254045684D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5864196762401251D+0 + B=0.3425904245906614D+0 + V=0.2821719877004913D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6171484466668390D+0 + B=0.3752562294789468D+0 + V=0.2830222502333124D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3350337830565727D+0 + B=0.3261589934634747D-1 + V=0.2457995956744870D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3775773224758284D+0 + B=0.6658438928081572D-1 + V=0.2551474407503706D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4188155229848973D+0 + B=0.1014565797157954D+0 + V=0.2629065335195311D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4586805892009344D+0 + B=0.1368573320843822D+0 + V=0.2691900449925075D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4970895714224235D+0 + B=0.1724614851951608D+0 + V=0.2741275485754276D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5339505133960747D+0 + B=0.2079779381416412D+0 + V=0.2778530970122595D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5691665792531440D+0 + B=0.2431385788322288D+0 + V=0.2805010567646741D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6026387682680377D+0 + B=0.2776901883049853D+0 + V=0.2822055834031040D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6342676150163307D+0 + B=0.3113881356386632D+0 + V=0.2831016901243473D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4237951119537067D+0 + B=0.3394877848664351D-1 + V=0.2624474901131803D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4656918683234929D+0 + B=0.6880219556291447D-1 + V=0.2688034163039377D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5058857069185980D+0 + B=0.1041946859721635D+0 + V=0.2738932751287636D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5443204666713996D+0 + B=0.1398039738736393D+0 + V=0.2777944791242523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5809298813759742D+0 + B=0.1753373381196155D+0 + V=0.2806011661660987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6156416039447128D+0 + B=0.2105215793514010D+0 + V=0.2824181456597460D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6483801351066604D+0 + B=0.2450953312157051D+0 + V=0.2833585216577828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5103616577251688D+0 + B=0.3485560643800719D-1 + V=0.2738165236962878D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5506738792580681D+0 + B=0.7026308631512033D-1 + V=0.2778365208203180D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5889573040995292D+0 + B=0.1059035061296403D+0 + V=0.2807852940418966D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6251641589516930D+0 + B=0.1414823925236026D+0 + V=0.2827245949674705D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6592414921570178D+0 + B=0.1767207908214530D+0 + V=0.2837342344829828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5930314017533384D+0 + B=0.3542189339561672D-1 + V=0.2809233907610981D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6309812253390175D+0 + B=0.7109574040369549D-1 + V=0.2829930809742694D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6666296011353230D+0 + B=0.1067259792282730D+0 + V=0.2841097874111479D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6703715271049922D+0 + B=0.3569455268820809D-1 + V=0.2843455206008783D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD4334(X,Y,Z,W,N) + DOUBLE PRECISION X(4334) + DOUBLE PRECISION Y(4334) + DOUBLE PRECISION Z(4334) + DOUBLE PRECISION W(4334) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 4334-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1449063022537883D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2546377329828424D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1462896151831013D-1 + V=0.6018432961087496D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3769840812493139D-1 + V=0.1002286583263673D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6524701904096891D-1 + V=0.1315222931028093D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9560543416134648D-1 + V=0.1564213746876724D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1278335898929198D+0 + V=0.1765118841507736D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1613096104466031D+0 + V=0.1928737099311080D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1955806225745371D+0 + V=0.2062658534263270D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2302935218498028D+0 + V=0.2172395445953787D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2651584344113027D+0 + V=0.2262076188876047D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2999276825183209D+0 + V=0.2334885699462397D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3343828669718798D+0 + V=0.2393355273179203D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3683265013750518D+0 + V=0.2439559200468863D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4015763206518108D+0 + V=0.2475251866060002D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4339612026399770D+0 + V=0.2501965558158773D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4653180651114582D+0 + V=0.2521081407925925D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4954893331080803D+0 + V=0.2533881002388081D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5243207068924930D+0 + V=0.2541582900848261D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5516590479041704D+0 + V=0.2545365737525860D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6012371927804176D+0 + V=0.2545726993066799D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6231574466449819D+0 + V=0.2544456197465555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6429416514181271D+0 + V=0.2543481596881064D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6604124272943595D+0 + V=0.2543506451429194D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6753851470408250D+0 + V=0.2544905675493763D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6876717970626160D+0 + V=0.2547611407344429D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6970895061319234D+0 + V=0.2551060375448869D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7034746912553310D+0 + V=0.2554291933816039D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7067017217542295D+0 + V=0.2556255710686343D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4382223501131123D-1 + V=0.9041339695118195D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1117474077400006D+0 + V=0.1438426330079022D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1897153252911440D+0 + V=0.1802523089820518D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2724023009910331D+0 + V=0.2060052290565496D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3567163308709902D+0 + V=0.2245002248967466D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4404784483028087D+0 + V=0.2377059847731150D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5219833154161411D+0 + V=0.2468118955882525D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5998179868977553D+0 + V=0.2525410872966528D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6727803154548222D+0 + V=0.2553101409933397D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7476563943166086D-1 + B=0.2193168509461185D-1 + V=0.1212879733668632D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1075341482001416D+0 + B=0.4826419281533887D-1 + V=0.1472872881270931D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1416344885203259D+0 + B=0.7751191883575742D-1 + V=0.1686846601010828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1766325315388586D+0 + B=0.1087558139247680D+0 + V=0.1862698414660208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2121744174481514D+0 + B=0.1413661374253096D+0 + V=0.2007430956991861D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2479669443408145D+0 + B=0.1748768214258880D+0 + V=0.2126568125394796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2837600452294113D+0 + B=0.2089216406612073D+0 + V=0.2224394603372113D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3193344933193984D+0 + B=0.2431987685545972D+0 + V=0.2304264522673135D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3544935442438745D+0 + B=0.2774497054377770D+0 + V=0.2368854288424087D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3890571932288154D+0 + B=0.3114460356156915D+0 + V=0.2420352089461772D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4228581214259090D+0 + B=0.3449806851913012D+0 + V=0.2460597113081295D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4557387211304052D+0 + B=0.3778618641248256D+0 + V=0.2491181912257687D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4875487950541643D+0 + B=0.4099086391698978D+0 + V=0.2513528194205857D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5181436529962997D+0 + B=0.4409474925853973D+0 + V=0.2528943096693220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5473824095600661D+0 + B=0.4708094517711291D+0 + V=0.2538660368488136D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5751263398976174D+0 + B=0.4993275140354637D+0 + V=0.2543868648299022D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1489515746840028D+0 + B=0.2599381993267017D-1 + V=0.1642595537825183D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1863656444351767D+0 + B=0.5479286532462190D-1 + V=0.1818246659849308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2238602880356348D+0 + B=0.8556763251425254D-1 + V=0.1966565649492420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2612723375728160D+0 + B=0.1177257802267011D+0 + V=0.2090677905657991D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2984332990206190D+0 + B=0.1508168456192700D+0 + V=0.2193820409510504D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3351786584663333D+0 + B=0.1844801892177727D+0 + V=0.2278870827661928D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3713505522209120D+0 + B=0.2184145236087598D+0 + V=0.2348283192282090D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4067981098954663D+0 + B=0.2523590641486229D+0 + V=0.2404139755581477D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4413769993687534D+0 + B=0.2860812976901373D+0 + V=0.2448227407760734D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4749487182516394D+0 + B=0.3193686757808996D+0 + V=0.2482110455592573D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5073798105075426D+0 + B=0.3520226949547602D+0 + V=0.2507192397774103D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5385410448878654D+0 + B=0.3838544395667890D+0 + V=0.2524765968534880D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5683065353670530D+0 + B=0.4146810037640963D+0 + V=0.2536052388539425D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5965527620663510D+0 + B=0.4443224094681121D+0 + V=0.2542230588033068D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2299227700856157D+0 + B=0.2865757664057584D-1 + V=0.1944817013047896D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2695752998553267D+0 + B=0.5923421684485993D-1 + V=0.2067862362746635D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3086178716611389D+0 + B=0.9117817776057715D-1 + V=0.2172440734649114D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3469649871659077D+0 + B=0.1240593814082605D+0 + V=0.2260125991723423D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3845153566319655D+0 + B=0.1575272058259175D+0 + V=0.2332655008689523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4211600033403215D+0 + B=0.1912845163525413D+0 + V=0.2391699681532458D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4567867834329882D+0 + B=0.2250710177858171D+0 + V=0.2438801528273928D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4912829319232061D+0 + B=0.2586521303440910D+0 + V=0.2475370504260665D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5245364793303812D+0 + B=0.2918112242865407D+0 + V=0.2502707235640574D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5564369788915756D+0 + B=0.3243439239067890D+0 + V=0.2522031701054241D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5868757697775287D+0 + B=0.3560536787835351D+0 + V=0.2534511269978784D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6157458853519617D+0 + B=0.3867480821242581D+0 + V=0.2541284914955151D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3138461110672113D+0 + B=0.3051374637507278D-1 + V=0.2161509250688394D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3542495872050569D+0 + B=0.6237111233730755D-1 + V=0.2248778513437852D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3935751553120181D+0 + B=0.9516223952401907D-1 + V=0.2322388803404617D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4317634668111147D+0 + B=0.1285467341508517D+0 + V=0.2383265471001355D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4687413842250821D+0 + B=0.1622318931656033D+0 + V=0.2432476675019525D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5044274237060283D+0 + B=0.1959581153836453D+0 + V=0.2471122223750674D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5387354077925727D+0 + B=0.2294888081183837D+0 + V=0.2500291752486870D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5715768898356105D+0 + B=0.2626031152713945D+0 + V=0.2521055942764682D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6028627200136111D+0 + B=0.2950904075286713D+0 + V=0.2534472785575503D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6325039812653463D+0 + B=0.3267458451113286D+0 + V=0.2541599713080121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3981986708423407D+0 + B=0.3183291458749821D-1 + V=0.2317380975862936D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4382791182133300D+0 + B=0.6459548193880908D-1 + V=0.2378550733719775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4769233057218166D+0 + B=0.9795757037087952D-1 + V=0.2428884456739118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5140823911194238D+0 + B=0.1316307235126655D+0 + V=0.2469002655757292D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5496977833862983D+0 + B=0.1653556486358704D+0 + V=0.2499657574265851D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5837047306512727D+0 + B=0.1988931724126510D+0 + V=0.2521676168486082D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6160349566926879D+0 + B=0.2320174581438950D+0 + V=0.2535935662645334D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6466185353209440D+0 + B=0.2645106562168662D+0 + V=0.2543356743363214D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4810835158795404D+0 + B=0.3275917807743992D-1 + V=0.2427353285201535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5199925041324341D+0 + B=0.6612546183967181D-1 + V=0.2468258039744386D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5571717692207494D+0 + B=0.9981498331474143D-1 + V=0.2500060956440310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5925789250836378D+0 + B=0.1335687001410374D+0 + V=0.2523238365420979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6261658523859670D+0 + B=0.1671444402896463D+0 + V=0.2538399260252846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6578811126669331D+0 + B=0.2003106382156076D+0 + V=0.2546255927268069D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5609624612998100D+0 + B=0.3337500940231335D-1 + V=0.2500583360048449D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5979959659984670D+0 + B=0.6708750335901803D-1 + V=0.2524777638260203D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6330523711054002D+0 + B=0.1008792126424850D+0 + V=0.2540951193860656D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6660960998103972D+0 + B=0.1345050343171794D+0 + V=0.2549524085027472D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6365384364585819D+0 + B=0.3372799460737052D-1 + V=0.2542569507009158D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6710994302899275D+0 + B=0.6755249309678028D-1 + V=0.2552114127580376D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD4802(X,Y,Z,W,N) + DOUBLE PRECISION X(4802) + DOUBLE PRECISION Y(4802) + DOUBLE PRECISION Z(4802) + DOUBLE PRECISION W(4802) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 4802-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9687521879420705D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2307897895367918D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2297310852498558D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2335728608887064D-1 + V=0.7386265944001919D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4352987836550653D-1 + V=0.8257977698542210D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6439200521088801D-1 + V=0.9706044762057630D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9003943631993181D-1 + V=0.1302393847117003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1196706615548473D+0 + V=0.1541957004600968D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1511715412838134D+0 + V=0.1704459770092199D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1835982828503801D+0 + V=0.1827374890942906D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2165081259155405D+0 + V=0.1926360817436107D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2496208720417563D+0 + V=0.2008010239494833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2827200673567900D+0 + V=0.2075635983209175D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3156190823994346D+0 + V=0.2131306638690909D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3481476793749115D+0 + V=0.2176562329937335D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3801466086947226D+0 + V=0.2212682262991018D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4114652119634011D+0 + V=0.2240799515668565D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4419598786519751D+0 + V=0.2261959816187525D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4714925949329543D+0 + V=0.2277156368808855D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4999293972879466D+0 + V=0.2287351772128336D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5271387221431248D+0 + V=0.2293490814084085D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5529896780837761D+0 + V=0.2296505312376273D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6000856099481712D+0 + V=0.2296793832318756D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6210562192785175D+0 + V=0.2295785443842974D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6401165879934240D+0 + V=0.2295017931529102D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6571144029244334D+0 + V=0.2295059638184868D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718910821718863D+0 + V=0.2296232343237362D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6842845591099010D+0 + V=0.2298530178740771D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6941353476269816D+0 + V=0.2301579790280501D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012965242212991D+0 + V=0.2304690404996513D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7056471428242644D+0 + V=0.2307027995907102D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4595557643585895D-1 + V=0.9312274696671092D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1049316742435023D+0 + V=0.1199919385876926D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1773548879549274D+0 + V=0.1598039138877690D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2559071411236127D+0 + V=0.1822253763574900D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3358156837985898D+0 + V=0.1988579593655040D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4155835743763893D+0 + V=0.2112620102533307D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4937894296167472D+0 + V=0.2201594887699007D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5691569694793316D+0 + V=0.2261622590895036D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6405840854894251D+0 + V=0.2296458453435705D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7345133894143348D-1 + B=0.2177844081486067D-1 + V=0.1006006990267000D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1009859834044931D+0 + B=0.4590362185775188D-1 + V=0.1227676689635876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1324289619748758D+0 + B=0.7255063095690877D-1 + V=0.1467864280270117D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1654272109607127D+0 + B=0.1017825451960684D+0 + V=0.1644178912101232D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1990767186776461D+0 + B=0.1325652320980364D+0 + V=0.1777664890718961D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2330125945523278D+0 + B=0.1642765374496765D+0 + V=0.1884825664516690D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2670080611108287D+0 + B=0.1965360374337889D+0 + V=0.1973269246453848D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3008753376294316D+0 + B=0.2290726770542238D+0 + V=0.2046767775855328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3344475596167860D+0 + B=0.2616645495370823D+0 + V=0.2107600125918040D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3675709724070786D+0 + B=0.2941150728843141D+0 + V=0.2157416362266829D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4001000887587812D+0 + B=0.3262440400919066D+0 + V=0.2197557816920721D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318956350436028D+0 + B=0.3578835350611916D+0 + V=0.2229192611835437D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4628239056795531D+0 + B=0.3888751854043678D+0 + V=0.2253385110212775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4927563229773636D+0 + B=0.4190678003222840D+0 + V=0.2271137107548774D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5215687136707969D+0 + B=0.4483151836883852D+0 + V=0.2283414092917525D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5491402346984905D+0 + B=0.4764740676087880D+0 + V=0.2291161673130077D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5753520160126075D+0 + B=0.5034021310998277D+0 + V=0.2295313908576598D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1388326356417754D+0 + B=0.2435436510372806D-1 + V=0.1438204721359031D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1743686900537244D+0 + B=0.5118897057342652D-1 + V=0.1607738025495257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2099737037950268D+0 + B=0.8014695048539634D-1 + V=0.1741483853528379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2454492590908548D+0 + B=0.1105117874155699D+0 + V=0.1851918467519151D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2807219257864278D+0 + B=0.1417950531570966D+0 + V=0.1944628638070613D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3156842271975842D+0 + B=0.1736604945719597D+0 + V=0.2022495446275152D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3502090945177752D+0 + B=0.2058466324693981D+0 + V=0.2087462382438514D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3841684849519686D+0 + B=0.2381284261195919D+0 + V=0.2141074754818308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4174372367906016D+0 + B=0.2703031270422569D+0 + V=0.2184640913748162D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4498926465011892D+0 + B=0.3021845683091309D+0 + V=0.2219309165220329D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4814146229807701D+0 + B=0.3335993355165720D+0 + V=0.2246123118340624D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5118863625734701D+0 + B=0.3643833735518232D+0 + V=0.2266062766915125D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5411947455119144D+0 + B=0.3943789541958179D+0 + V=0.2280072952230796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5692301500357246D+0 + B=0.4234320144403542D+0 + V=0.2289082025202583D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5958857204139576D+0 + B=0.4513897947419260D+0 + V=0.2294012695120025D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2156270284785766D+0 + B=0.2681225755444491D-1 + V=0.1722434488736947D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2532385054909710D+0 + B=0.5557495747805614D-1 + V=0.1830237421455091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2902564617771537D+0 + B=0.8569368062950249D-1 + V=0.1923855349997633D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3266979823143256D+0 + B=0.1167367450324135D+0 + V=0.2004067861936271D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3625039627493614D+0 + B=0.1483861994003304D+0 + V=0.2071817297354263D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3975838937548699D+0 + B=0.1803821503011405D+0 + V=0.2128250834102103D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318396099009774D+0 + B=0.2124962965666424D+0 + V=0.2174513719440102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4651706555732742D+0 + B=0.2445221837805913D+0 + V=0.2211661839150214D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4974752649620969D+0 + B=0.2762701224322987D+0 + V=0.2240665257813102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5286517579627517D+0 + B=0.3075627775211328D+0 + V=0.2262439516632620D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5586001195731895D+0 + B=0.3382311089826877D+0 + V=0.2277874557231869D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5872229902021319D+0 + B=0.3681108834741399D+0 + V=0.2287854314454994D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6144258616235123D+0 + B=0.3970397446872839D+0 + V=0.2293268499615575D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2951676508064861D+0 + B=0.2867499538750441D-1 + V=0.1912628201529828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3335085485472725D+0 + B=0.5867879341903510D-1 + V=0.1992499672238701D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3709561760636381D+0 + B=0.8961099205022284D-1 + V=0.2061275533454027D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4074722861667498D+0 + B=0.1211627927626297D+0 + V=0.2119318215968572D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4429923648839117D+0 + B=0.1530748903554898D+0 + V=0.2167416581882652D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4774428052721736D+0 + B=0.1851176436721877D+0 + V=0.2206430730516600D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5107446539535904D+0 + B=0.2170829107658179D+0 + V=0.2237186938699523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5428151370542935D+0 + B=0.2487786689026271D+0 + V=0.2260480075032884D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5735699292556964D+0 + B=0.2800239952795016D+0 + V=0.2277098884558542D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6029253794562866D+0 + B=0.3106445702878119D+0 + V=0.2287845715109671D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6307998987073145D+0 + B=0.3404689500841194D+0 + V=0.2293547268236294D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3752652273692719D+0 + B=0.2997145098184479D-1 + V=0.2056073839852528D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4135383879344028D+0 + B=0.6086725898678011D-1 + V=0.2114235865831876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4506113885153907D+0 + B=0.9238849548435643D-1 + V=0.2163175629770551D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4864401554606072D+0 + B=0.1242786603851851D+0 + V=0.2203392158111650D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5209708076611709D+0 + B=0.1563086731483386D+0 + V=0.2235473176847839D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5541422135830122D+0 + B=0.1882696509388506D+0 + V=0.2260024141501235D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5858880915113817D+0 + B=0.2199672979126059D+0 + V=0.2277675929329182D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6161399390603444D+0 + B=0.2512165482924867D+0 + V=0.2289102112284834D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6448296482255090D+0 + B=0.2818368701871888D+0 + V=0.2295027954625118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4544796274917948D+0 + B=0.3088970405060312D-1 + V=0.2161281589879992D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4919389072146628D+0 + B=0.6240947677636835D-1 + V=0.2201980477395102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5279313026985183D+0 + B=0.9430706144280313D-1 + V=0.2234952066593166D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5624169925571135D+0 + B=0.1263547818770374D+0 + V=0.2260540098520838D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5953484627093287D+0 + B=0.1583430788822594D+0 + V=0.2279157981899988D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6266730715339185D+0 + B=0.1900748462555988D+0 + V=0.2291296918565571D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6563363204278871D+0 + B=0.2213599519592567D+0 + V=0.2297533752536649D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5314574716585696D+0 + B=0.3152508811515374D-1 + V=0.2234927356465995D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5674614932298185D+0 + B=0.6343865291465561D-1 + V=0.2261288012985219D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6017706004970264D+0 + B=0.9551503504223951D-1 + V=0.2280818160923688D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6343471270264178D+0 + B=0.1275440099801196D+0 + V=0.2293773295180159D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6651494599127802D+0 + B=0.1593252037671960D+0 + V=0.2300528767338634D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6050184986005704D+0 + B=0.3192538338496105D-1 + V=0.2281893855065666D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6390163550880400D+0 + B=0.6402824353962306D-1 + V=0.2295720444840727D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6711199107088448D+0 + B=0.9609805077002909D-1 + V=0.2303227649026753D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6741354429572275D+0 + B=0.3211853196273233D-1 + V=0.2304831913227114D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD5294(X,Y,Z,W,N) + DOUBLE PRECISION X(5294) + DOUBLE PRECISION Y(5294) + DOUBLE PRECISION Z(5294) + DOUBLE PRECISION W(5294) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 5294-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9080510764308163D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2084824361987793D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2303261686261450D-1 + V=0.5011105657239616D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3757208620162394D-1 + V=0.5942520409683854D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5821912033821852D-1 + V=0.9564394826109721D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8403127529194872D-1 + V=0.1185530657126338D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1122927798060578D+0 + V=0.1364510114230331D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1420125319192987D+0 + V=0.1505828825605415D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1726396437341978D+0 + V=0.1619298749867023D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2038170058115696D+0 + V=0.1712450504267789D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2352849892876508D+0 + V=0.1789891098164999D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2668363354312461D+0 + V=0.1854474955629795D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2982941279900452D+0 + V=0.1908148636673661D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3295002922087076D+0 + V=0.1952377405281833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3603094918363593D+0 + V=0.1988349254282232D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3905857895173920D+0 + V=0.2017079807160050D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4202005758160837D+0 + V=0.2039473082709094D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4490310061597227D+0 + V=0.2056360279288953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4769586160311491D+0 + V=0.2068525823066865D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5038679887049750D+0 + V=0.2076724877534488D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5296454286519961D+0 + V=0.2081694278237885D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5541776207164850D+0 + V=0.2084157631219326D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5990467321921213D+0 + V=0.2084381531128593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6191467096294587D+0 + V=0.2083476277129307D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6375251212901849D+0 + V=0.2082686194459732D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6540514381131168D+0 + V=0.2082475686112415D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6685899064391510D+0 + V=0.2083139860289915D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6810013009681648D+0 + V=0.2084745561831237D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911469578730340D+0 + V=0.2087091313375890D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6988956915141736D+0 + V=0.2089718413297697D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7041335794868720D+0 + V=0.2092003303479793D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7067754398018567D+0 + V=0.2093336148263241D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3840368707853623D-1 + V=0.7591708117365267D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9835485954117399D-1 + V=0.1083383968169186D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1665774947612998D+0 + V=0.1403019395292510D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2405702335362910D+0 + V=0.1615970179286436D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3165270770189046D+0 + V=0.1771144187504911D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3927386145645443D+0 + V=0.1887760022988168D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4678825918374656D+0 + V=0.1973474670768214D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5408022024266935D+0 + V=0.2033787661234659D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6104967445752438D+0 + V=0.2072343626517331D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6760910702685738D+0 + V=0.2091177834226918D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6655644120217392D-1 + B=0.1936508874588424D-1 + V=0.9316684484675566D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9446246161270182D-1 + B=0.4252442002115869D-1 + V=0.1116193688682976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1242651925452509D+0 + B=0.6806529315354374D-1 + V=0.1298623551559414D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1553438064846751D+0 + B=0.9560957491205369D-1 + V=0.1450236832456426D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1871137110542670D+0 + B=0.1245931657452888D+0 + V=0.1572719958149914D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2192612628836257D+0 + B=0.1545385828778978D+0 + V=0.1673234785867195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2515682807206955D+0 + B=0.1851004249723368D+0 + V=0.1756860118725188D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838535866287290D+0 + B=0.2160182608272384D+0 + V=0.1826776290439367D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3159578817528521D+0 + B=0.2470799012277111D+0 + V=0.1885116347992865D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3477370882791392D+0 + B=0.2781014208986402D+0 + V=0.1933457860170574D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3790576960890540D+0 + B=0.3089172523515731D+0 + V=0.1973060671902064D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4097938317810200D+0 + B=0.3393750055472244D+0 + V=0.2004987099616311D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4398256572859637D+0 + B=0.3693322470987730D+0 + V=0.2030170909281499D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4690384114718480D+0 + B=0.3986541005609877D+0 + V=0.2049461460119080D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4973216048301053D+0 + B=0.4272112491408562D+0 + V=0.2063653565200186D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5245681526132446D+0 + B=0.4548781735309936D+0 + V=0.2073507927381027D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5506733911803888D+0 + B=0.4815315355023251D+0 + V=0.2079764593256122D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5755339829522475D+0 + B=0.5070486445801855D+0 + V=0.2083150534968778D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1305472386056362D+0 + B=0.2284970375722366D-1 + V=0.1262715121590664D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1637327908216477D+0 + B=0.4812254338288384D-1 + V=0.1414386128545972D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1972734634149637D+0 + B=0.7531734457511935D-1 + V=0.1538740401313898D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2308694653110130D+0 + B=0.1039043639882017D+0 + V=0.1642434942331432D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2643899218338160D+0 + B=0.1334526587117626D+0 + V=0.1729790609237496D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2977171599622171D+0 + B=0.1636414868936382D+0 + V=0.1803505190260828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3307293903032310D+0 + B=0.1942195406166568D+0 + V=0.1865475350079657D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3633069198219073D+0 + B=0.2249752879943753D+0 + V=0.1917182669679069D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3953346955922727D+0 + B=0.2557218821820032D+0 + V=0.1959851709034382D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4267018394184914D+0 + B=0.2862897925213193D+0 + V=0.1994529548117882D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4573009622571704D+0 + B=0.3165224536636518D+0 + V=0.2022138911146548D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4870279559856109D+0 + B=0.3462730221636496D+0 + V=0.2043518024208592D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5157819581450322D+0 + B=0.3754016870282835D+0 + V=0.2059450313018110D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5434651666465393D+0 + B=0.4037733784993613D+0 + V=0.2070685715318472D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5699823887764627D+0 + B=0.4312557784139123D+0 + V=0.2077955310694373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5952403350947741D+0 + B=0.4577175367122110D+0 + V=0.2081980387824712D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2025152599210369D+0 + B=0.2520253617719557D-1 + V=0.1521318610377956D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2381066653274425D+0 + B=0.5223254506119000D-1 + V=0.1622772720185755D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2732823383651612D+0 + B=0.8060669688588620D-1 + V=0.1710498139420709D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3080137692611118D+0 + B=0.1099335754081255D+0 + V=0.1785911149448736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3422405614587601D+0 + B=0.1399120955959857D+0 + V=0.1850125313687736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3758808773890420D+0 + B=0.1702977801651705D+0 + V=0.1904229703933298D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4088458383438932D+0 + B=0.2008799256601680D+0 + V=0.1949259956121987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4410450550841152D+0 + B=0.2314703052180836D+0 + V=0.1986161545363960D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4723879420561312D+0 + B=0.2618972111375892D+0 + V=0.2015790585641370D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5027843561874343D+0 + B=0.2920013195600270D+0 + V=0.2038934198707418D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321453674452458D+0 + B=0.3216322555190551D+0 + V=0.2056334060538251D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5603839113834030D+0 + B=0.3506456615934198D+0 + V=0.2068705959462289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5874150706875146D+0 + B=0.3789007181306267D+0 + V=0.2076753906106002D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6131559381660038D+0 + B=0.4062580170572782D+0 + V=0.2081179391734803D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2778497016394506D+0 + B=0.2696271276876226D-1 + V=0.1700345216228943D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3143733562261912D+0 + B=0.5523469316960465D-1 + V=0.1774906779990410D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3501485810261827D+0 + B=0.8445193201626464D-1 + V=0.1839659377002642D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3851430322303653D+0 + B=0.1143263119336083D+0 + V=0.1894987462975169D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4193013979470415D+0 + B=0.1446177898344475D+0 + V=0.1941548809452595D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4525585960458567D+0 + B=0.1751165438438091D+0 + V=0.1980078427252384D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4848447779622947D+0 + B=0.2056338306745660D+0 + V=0.2011296284744488D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5160871208276894D+0 + B=0.2359965487229226D+0 + V=0.2035888456966776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5462112185696926D+0 + B=0.2660430223139146D+0 + V=0.2054516325352142D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5751425068101757D+0 + B=0.2956193664498032D+0 + V=0.2067831033092635D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6028073872853596D+0 + B=0.3245763905312779D+0 + V=0.2076485320284876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6291338275278409D+0 + B=0.3527670026206972D+0 + V=0.2081141439525255D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3541797528439391D+0 + B=0.2823853479435550D-1 + V=0.1834383015469222D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3908234972074657D+0 + B=0.5741296374713106D-1 + V=0.1889540591777677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4264408450107590D+0 + B=0.8724646633650199D-1 + V=0.1936677023597375D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4609949666553286D+0 + B=0.1175034422915616D+0 + V=0.1976176495066504D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4944389496536006D+0 + B=0.1479755652628428D+0 + V=0.2008536004560983D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5267194884346086D+0 + B=0.1784740659484352D+0 + V=0.2034280351712291D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5577787810220990D+0 + B=0.2088245700431244D+0 + V=0.2053944466027758D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5875563763536670D+0 + B=0.2388628136570763D+0 + V=0.2068077642882360D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6159910016391269D+0 + B=0.2684308928769185D+0 + V=0.2077250949661599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6430219602956268D+0 + B=0.2973740761960252D+0 + V=0.2082062440705320D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4300647036213646D+0 + B=0.2916399920493977D-1 + V=0.1934374486546626D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4661486308935531D+0 + B=0.5898803024755659D-1 + V=0.1974107010484300D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5009658555287261D+0 + B=0.8924162698525409D-1 + V=0.2007129290388658D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5344824270447704D+0 + B=0.1197185199637321D+0 + V=0.2033736947471293D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5666575997416371D+0 + B=0.1502300756161382D+0 + V=0.2054287125902493D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5974457471404752D+0 + B=0.1806004191913564D+0 + V=0.2069184936818894D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6267984444116886D+0 + B=0.2106621764786252D+0 + V=0.2078883689808782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6546664713575417D+0 + B=0.2402526932671914D+0 + V=0.2083886366116359D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5042711004437253D+0 + B=0.2982529203607657D-1 + V=0.2006593275470817D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5392127456774380D+0 + B=0.6008728062339922D-1 + V=0.2033728426135397D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726819437668618D+0 + B=0.9058227674571398D-1 + V=0.2055008781377608D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6046469254207278D+0 + B=0.1211219235803400D+0 + V=0.2070651783518502D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6350716157434952D+0 + B=0.1515286404791580D+0 + V=0.2080953335094320D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6639177679185454D+0 + B=0.1816314681255552D+0 + V=0.2086284998988521D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5757276040972253D+0 + B=0.3026991752575440D-1 + V=0.2055549387644668D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6090265823139755D+0 + B=0.6078402297870770D-1 + V=0.2071871850267654D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6406735344387661D+0 + B=0.9135459984176636D-1 + V=0.2082856600431965D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6706397927793709D+0 + B=0.1218024155966590D+0 + V=0.2088705858819358D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6435019674426665D+0 + B=0.3052608357660639D-1 + V=0.2083995867536322D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6747218676375681D+0 + B=0.6112185773983089D-1 + V=0.2090509712889637D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD5810(X,Y,Z,W,N) + DOUBLE PRECISION X(5810) + DOUBLE PRECISION Y(5810) + DOUBLE PRECISION Z(5810) + DOUBLE PRECISION W(5810) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 5810-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9735347946175486D-5 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1907581241803167D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1901059546737578D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1182361662400277D-1 + V=0.3926424538919212D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3062145009138958D-1 + V=0.6667905467294382D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5329794036834243D-1 + V=0.8868891315019135D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7848165532862220D-1 + V=0.1066306000958872D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1054038157636201D+0 + V=0.1214506743336128D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1335577797766211D+0 + V=0.1338054681640871D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1625769955502252D+0 + V=0.1441677023628504D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1921787193412792D+0 + V=0.1528880200826557D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2221340534690548D+0 + V=0.1602330623773609D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2522504912791132D+0 + V=0.1664102653445244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2823610860679697D+0 + V=0.1715845854011323D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3123173966267560D+0 + V=0.1758901000133069D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3419847036953789D+0 + V=0.1794382485256736D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3712386456999758D+0 + V=0.1823238106757407D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3999627649876828D+0 + V=0.1846293252959976D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4280466458648093D+0 + V=0.1864284079323098D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4553844360185711D+0 + V=0.1877882694626914D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4818736094437834D+0 + V=0.1887716321852025D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5074138709260629D+0 + V=0.1894381638175673D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5319061304570707D+0 + V=0.1898454899533629D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5552514978677286D+0 + V=0.1900497929577815D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5981009025246183D+0 + V=0.1900671501924092D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6173990192228116D+0 + V=0.1899837555533510D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6351365239411131D+0 + V=0.1899014113156229D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6512010228227200D+0 + V=0.1898581257705106D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6654758363948120D+0 + V=0.1898804756095753D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6778410414853370D+0 + V=0.1899793610426402D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6881760887484110D+0 + V=0.1901464554844117D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6963645267094598D+0 + V=0.1903533246259542D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7023010617153579D+0 + V=0.1905556158463228D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7059004636628753D+0 + V=0.1907037155663528D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3552470312472575D-1 + V=0.5992997844249967D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9151176620841283D-1 + V=0.9749059382456978D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1566197930068980D+0 + V=0.1241680804599158D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2265467599271907D+0 + V=0.1437626154299360D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2988242318581361D+0 + V=0.1584200054793902D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3717482419703886D+0 + V=0.1694436550982744D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4440094491758889D+0 + V=0.1776617014018108D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5145337096756642D+0 + V=0.1836132434440077D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5824053672860230D+0 + V=0.1876494727075983D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6468283961043370D+0 + V=0.1899906535336482D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6095964259104373D-1 + B=0.1787828275342931D-1 + V=0.8143252820767350D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8811962270959388D-1 + B=0.3953888740792096D-1 + V=0.9998859890887728D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1165936722428831D+0 + B=0.6378121797722990D-1 + V=0.1156199403068359D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1460232857031785D+0 + B=0.8985890813745037D-1 + V=0.1287632092635513D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1761197110181755D+0 + B=0.1172606510576162D+0 + V=0.1398378643365139D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2066471190463718D+0 + B=0.1456102876970995D+0 + V=0.1491876468417391D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2374076026328152D+0 + B=0.1746153823011775D+0 + V=0.1570855679175456D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2682305474337051D+0 + B=0.2040383070295584D+0 + V=0.1637483948103775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2989653312142369D+0 + B=0.2336788634003698D+0 + V=0.1693500566632843D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3294762752772209D+0 + B=0.2633632752654219D+0 + V=0.1740322769393633D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3596390887276086D+0 + B=0.2929369098051601D+0 + V=0.1779126637278296D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3893383046398812D+0 + B=0.3222592785275512D+0 + V=0.1810908108835412D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4184653789358347D+0 + B=0.3512004791195743D+0 + V=0.1836529132600190D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4469172319076166D+0 + B=0.3796385677684537D+0 + V=0.1856752841777379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4745950813276976D+0 + B=0.4074575378263879D+0 + V=0.1872270566606832D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5014034601410262D+0 + B=0.4345456906027828D+0 + V=0.1883722645591307D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5272493404551239D+0 + B=0.4607942515205134D+0 + V=0.1891714324525297D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5520413051846366D+0 + B=0.4860961284181720D+0 + V=0.1896827480450146D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5756887237503077D+0 + B=0.5103447395342790D+0 + V=0.1899628417059528D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1225039430588352D+0 + B=0.2136455922655793D-1 + V=0.1123301829001669D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1539113217321372D+0 + B=0.4520926166137188D-1 + V=0.1253698826711277D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1856213098637712D+0 + B=0.7086468177864818D-1 + V=0.1366266117678531D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2174998728035131D+0 + B=0.9785239488772918D-1 + V=0.1462736856106918D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2494128336938330D+0 + B=0.1258106396267210D+0 + V=0.1545076466685412D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2812321562143480D+0 + B=0.1544529125047001D+0 + V=0.1615096280814007D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3128372276456111D+0 + B=0.1835433512202753D+0 + V=0.1674366639741759D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3441145160177973D+0 + B=0.2128813258619585D+0 + V=0.1724225002437900D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3749567714853510D+0 + B=0.2422913734880829D+0 + V=0.1765810822987288D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4052621732015610D+0 + B=0.2716163748391453D+0 + V=0.1800104126010751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4349335453522385D+0 + B=0.3007127671240280D+0 + V=0.1827960437331284D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4638776641524965D+0 + B=0.3294470677216479D+0 + V=0.1850140300716308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4920046410462687D+0 + B=0.3576932543699155D+0 + V=0.1867333507394938D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5192273554861704D+0 + B=0.3853307059757764D+0 + V=0.1880178688638289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5454609081136522D+0 + B=0.4122425044452694D+0 + V=0.1889278925654758D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5706220661424140D+0 + B=0.4383139587781027D+0 + V=0.1895213832507346D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5946286755181518D+0 + B=0.4634312536300553D+0 + V=0.1898548277397420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1905370790924295D+0 + B=0.2371311537781979D-1 + V=0.1349105935937341D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2242518717748009D+0 + B=0.4917878059254806D-1 + V=0.1444060068369326D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2577190808025936D+0 + B=0.7595498960495142D-1 + V=0.1526797390930008D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2908724534927187D+0 + B=0.1036991083191100D+0 + V=0.1598208771406474D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3236354020056219D+0 + B=0.1321348584450234D+0 + V=0.1659354368615331D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3559267359304543D+0 + B=0.1610316571314789D+0 + V=0.1711279910946440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3876637123676956D+0 + B=0.1901912080395707D+0 + V=0.1754952725601440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4187636705218842D+0 + B=0.2194384950137950D+0 + V=0.1791247850802529D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4491449019883107D+0 + B=0.2486155334763858D+0 + V=0.1820954300877716D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4787270932425445D+0 + B=0.2775768931812335D+0 + V=0.1844788524548449D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5074315153055574D+0 + B=0.3061863786591120D+0 + V=0.1863409481706220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5351810507738336D+0 + B=0.3343144718152556D+0 + V=0.1877433008795068D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5619001025975381D+0 + B=0.3618362729028427D+0 + V=0.1887444543705232D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5875144035268046D+0 + B=0.3886297583620408D+0 + V=0.1894009829375006D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6119507308734495D+0 + B=0.4145742277792031D+0 + V=0.1897683345035198D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2619733870119463D+0 + B=0.2540047186389353D-1 + V=0.1517327037467653D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2968149743237949D+0 + B=0.5208107018543989D-1 + V=0.1587740557483543D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3310451504860488D+0 + B=0.7971828470885599D-1 + V=0.1649093382274097D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3646215567376676D+0 + B=0.1080465999177927D+0 + V=0.1701915216193265D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3974916785279360D+0 + B=0.1368413849366629D+0 + V=0.1746847753144065D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4295967403772029D+0 + B=0.1659073184763559D+0 + V=0.1784555512007570D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4608742854473447D+0 + B=0.1950703730454614D+0 + V=0.1815687562112174D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4912598858949903D+0 + B=0.2241721144376724D+0 + V=0.1840864370663302D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5206882758945558D+0 + B=0.2530655255406489D+0 + V=0.1860676785390006D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5490940914019819D+0 + B=0.2816118409731066D+0 + V=0.1875690583743703D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5764123302025542D+0 + B=0.3096780504593238D+0 + V=0.1886453236347225D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6025786004213506D+0 + B=0.3371348366394987D+0 + V=0.1893501123329645D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6275291964794956D+0 + B=0.3638547827694396D+0 + V=0.1897366184519868D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3348189479861771D+0 + B=0.2664841935537443D-1 + V=0.1643908815152736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3699515545855295D+0 + B=0.5424000066843495D-1 + V=0.1696300350907768D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4042003071474669D+0 + B=0.8251992715430854D-1 + V=0.1741553103844483D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4375320100182624D+0 + B=0.1112695182483710D+0 + V=0.1780015282386092D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4699054490335947D+0 + B=0.1402964116467816D+0 + V=0.1812116787077125D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5012739879431952D+0 + B=0.1694275117584291D+0 + V=0.1838323158085421D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5315874883754966D+0 + B=0.1985038235312689D+0 + V=0.1859113119837737D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5607937109622117D+0 + B=0.2273765660020893D+0 + V=0.1874969220221698D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5888393223495521D+0 + B=0.2559041492849764D+0 + V=0.1886375612681076D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6156705979160163D+0 + B=0.2839497251976899D+0 + V=0.1893819575809276D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6412338809078123D+0 + B=0.3113791060500690D+0 + V=0.1897794748256767D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4076051259257167D+0 + B=0.2757792290858463D-1 + V=0.1738963926584846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4423788125791520D+0 + B=0.5584136834984293D-1 + V=0.1777442359873466D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4760480917328258D+0 + B=0.8457772087727143D-1 + V=0.1810010815068719D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5085838725946297D+0 + B=0.1135975846359248D+0 + V=0.1836920318248129D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5399513637391218D+0 + B=0.1427286904765053D+0 + V=0.1858489473214328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5701118433636380D+0 + B=0.1718112740057635D+0 + V=0.1875079342496592D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5990240530606021D+0 + B=0.2006944855985351D+0 + V=0.1887080239102310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6266452685139695D+0 + B=0.2292335090598907D+0 + V=0.1894905752176822D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6529320971415942D+0 + B=0.2572871512353714D+0 + V=0.1898991061200695D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4791583834610126D+0 + B=0.2826094197735932D-1 + V=0.1809065016458791D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5130373952796940D+0 + B=0.5699871359683649D-1 + V=0.1836297121596799D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5456252429628476D+0 + B=0.8602712528554394D-1 + V=0.1858426916241869D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5768956329682385D+0 + B=0.1151748137221281D+0 + V=0.1875654101134641D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6068186944699046D+0 + B=0.1442811654136362D+0 + V=0.1888240751833503D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6353622248024907D+0 + B=0.1731930321657680D+0 + V=0.1896497383866979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6624927035731797D+0 + B=0.2017619958756061D+0 + V=0.1900775530219121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5484933508028488D+0 + B=0.2874219755907391D-1 + V=0.1858525041478814D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5810207682142106D+0 + B=0.5778312123713695D-1 + V=0.1876248690077947D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6120955197181352D+0 + B=0.8695262371439526D-1 + V=0.1889404439064607D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6416944284294319D+0 + B=0.1160893767057166D+0 + V=0.1898168539265290D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6697926391731260D+0 + B=0.1450378826743251D+0 + V=0.1902779940661772D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6147594390585488D+0 + B=0.2904957622341456D-1 + V=0.1890125641731815D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6455390026356783D+0 + B=0.5823809152617197D-1 + V=0.1899434637795751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6747258588365477D+0 + B=0.8740384899884715D-1 + V=0.1904520856831751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6772135750395347D+0 + B=0.2919946135808105D-1 + V=0.1905534498734563D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + + diff --git a/src/becke_numerical_grid/example.irp.f b/src/becke_numerical_grid/example.irp.f new file mode 100644 index 00000000..d91e1bc9 --- /dev/null +++ b/src/becke_numerical_grid/example.irp.f @@ -0,0 +1,71 @@ +subroutine example_becke_numerical_grid + implicit none + include 'constants.include.F' + BEGIN_DOC +! subroutine that illustrates the main features available in becke_numerical_grid + END_DOC + integer :: i,j,k,ipoint + double precision :: integral_1, integral_2,alpha,center(3) + print*,'' + print*,'**************' + print*,'**************' + print*,'routine that illustrates the use of the grid' + print*,'**************' + print*,'This grid is built as the reunion of a spherical grid around each atom' + print*,'Each spherical grid contains a certain number of radial and angular points' + print*,'' + print*,'n_points_integration_angular = ',n_points_integration_angular + print*,'n_points_radial_grid = ',n_points_radial_grid + print*,'' + print*,'As an example of the use of the grid, we will compute the integral of a 3D gaussian' + ! parameter of the gaussian: center of the gaussian is set to the first nucleus + center(1:3)=nucl_coord(1,1:3) + ! alpha = exponent of the gaussian + alpha = 1.d0 + + print*,'' + print*,'The first example uses the grid points as one-dimensional array' + print*,'This is the mostly used representation of the grid' + print*,'It is the easyest way to use it with no drawback in terms of accuracy' + integral_1 = 0.d0 + ! you browse all the grid points as a one-dimensional array + do i = 1, n_points_final_grid + double precision :: weight, r(3) + ! you get x, y and z of the ith grid point + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + double precision :: distance, f_r + ! you compute the function to be integrated + distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 ) + f_r = dexp(-alpha * distance*distance) + ! you add the contribution of the grid point to the integral + integral_1 += f_r * weight + enddo + print*,'integral_1 =',integral_1 + print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5 + print*,'' + print*,'' + print*,'The second example uses the grid points as a collection of spherical grids centered on each atom' + print*,'This is mostly useful if one needs to split contributions between radial/angular/atomic of an integral' + ! you browse the nuclei + do i = 1, nucl_num + ! you browse the radial points attached to each nucleus + do j = 1, n_points_radial_grid + ! you browse the angular points attached to each radial point of each nucleus + do k = 1, n_points_integration_angular + r(1) = grid_points_per_atom(1,k,j,i) + r(2) = grid_points_per_atom(2,k,j,i) + r(3) = grid_points_per_atom(3,k,j,i) + weight = final_weight_at_r(k,j,i) + distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 ) + f_r = dexp(-alpha * distance*distance) + integral_2 += f_r * weight + enddo + enddo + enddo + print*,'integral_2 =',integral_2 + print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5 + print*,'' +end diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f new file mode 100644 index 00000000..4da9f4c9 --- /dev/null +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -0,0 +1,229 @@ + BEGIN_PROVIDER [integer, n_points_radial_grid] +&BEGIN_PROVIDER [integer, n_points_integration_angular] + implicit none + BEGIN_DOC + ! n_points_radial_grid = number of radial grid points per atom + ! + ! n_points_integration_angular = number of angular grid points per atom + ! + ! These numbers are automatically set by setting the grid_type_sgn parameter + END_DOC +select case (grid_type_sgn) + case(0) + n_points_radial_grid = 23 + n_points_integration_angular = 170 + case(1) + n_points_radial_grid = 50 + n_points_integration_angular = 194 + case(2) + n_points_radial_grid = 75 + n_points_integration_angular = 302 + case(3) + n_points_radial_grid = 99 + n_points_integration_angular = 590 + case default + write(*,*) '!!! Quadrature grid not available !!!' + stop + end select +END_PROVIDER + +BEGIN_PROVIDER [integer, n_points_grid_per_atom] + implicit none + BEGIN_DOC + ! Number of grid points per atom + END_DOC + n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid + +END_PROVIDER + + BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ] +&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)] + implicit none + BEGIN_DOC + ! weights and grid points for the integration on the angular variables on + ! the unit sphere centered on (0,0,0) + ! According to the LEBEDEV scheme + END_DOC + + include 'constants.include.F' + integer :: i + double precision :: accu + double precision :: degre_rad + double precision :: x(n_points_integration_angular) + double precision :: y(n_points_integration_angular) + double precision :: z(n_points_integration_angular) + double precision :: w(n_points_integration_angular) + + degre_rad = pi/180.d0 + accu = 0.d0 + + select case (n_points_integration_angular) + + case (5810) + call LD5810(X,Y,Z,W,n_points_integration_angular) + + case (2030) + call LD2030(X,Y,Z,W,n_points_integration_angular) + + case (1202) + call LD1202(X,Y,Z,W,n_points_integration_angular) + + case (0590) + call LD0590(X,Y,Z,W,n_points_integration_angular) + + case (302) + call LD0302(X,Y,Z,W,n_points_integration_angular) + + case (266) + call LD0266(X,Y,Z,W,n_points_integration_angular) + + case (194) + call LD0194(X,Y,Z,W,n_points_integration_angular) + + case (170) + call LD0170(X,Y,Z,W,n_points_integration_angular) + + case (74) + call LD0074(X,Y,Z,W,n_points_integration_angular) + + case (50) + call LD0050(X,Y,Z,W,n_points_integration_angular) + + case default + print *, irp_here//': wrong n_points_integration_angular. Expected:' + print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]' + stop -1 + end select + + do i = 1, n_points_integration_angular + angular_quadrature_points(i,1) = x(i) + angular_quadrature_points(i,2) = y(i) + angular_quadrature_points(i,3) = z(i) + weights_angular_points(i) = w(i) * 4.d0 * pi + accu += w(i) + enddo + +END_PROVIDER + +BEGIN_PROVIDER [integer , m_knowles] + implicit none + BEGIN_DOC + ! value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996) + END_DOC + m_knowles = 3 +END_PROVIDER + + BEGIN_PROVIDER [double precision, grid_points_radial, (n_points_radial_grid)] +&BEGIN_PROVIDER [double precision, dr_radial_integral] + + implicit none + BEGIN_DOC + ! points in [0,1] to map the radial integral [0,\infty] + END_DOC + dr_radial_integral = 1.d0/dble(n_points_radial_grid-1) + integer :: i + do i = 1, n_points_radial_grid + grid_points_radial(i) = dble(i-1) * dr_radial_integral + enddo + +END_PROVIDER + +BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)] + BEGIN_DOC + ! x,y,z coordinates of grid points used for integration in 3d space + END_DOC + implicit none + integer :: i,j,k + double precision :: dr,x_ref,y_ref,z_ref + double precision :: knowles_function + do i = 1, nucl_num + x_ref = nucl_coord(i,1) + y_ref = nucl_coord(i,2) + z_ref = nucl_coord(i,3) + do j = 1, n_points_radial_grid-1 + double precision :: x,r + ! x value for the mapping of the [0, +\infty] to [0,1] + x = grid_points_radial(j) + + ! value of the radial coordinate for the integration + r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) + + ! explicit values of the grid points centered around each atom + do k = 1, n_points_integration_angular + grid_points_per_atom(1,k,j,i) = & + x_ref + angular_quadrature_points(k,1) * r + grid_points_per_atom(2,k,j,i) = & + y_ref + angular_quadrature_points(k,2) * r + grid_points_per_atom(3,k,j,i) = & + z_ref + angular_quadrature_points(k,3) * r + enddo + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] + BEGIN_DOC + ! Weight function at grid points : w_n(r) according to the equation (22) + ! of Becke original paper (JCP, 88, 1988) + ! + ! The "n" discrete variable represents the nucleis which in this array is + ! represented by the last dimension and the points are labelled by the + ! other dimensions. + END_DOC + implicit none + integer :: i,j,k,l,m + double precision :: r(3) + double precision :: accu,cell_function_becke + double precision :: tmp_array(nucl_num) + ! run over all points in space + ! that are referred to each atom + do j = 1, nucl_num + !for each radial grid attached to the "jth" atom + do k = 1, n_points_radial_grid -1 + ! for each angular point attached to the "jth" atom + do l = 1, n_points_integration_angular + r(1) = grid_points_per_atom(1,l,k,j) + r(2) = grid_points_per_atom(2,l,k,j) + r(3) = grid_points_per_atom(3,l,k,j) + accu = 0.d0 + ! For each of these points in space, ou need to evaluate the P_n(r) + do i = 1, nucl_num + ! function defined for each atom "i" by equation (13) and (21) with k == 3 + tmp_array(i) = cell_function_becke(r,i) ! P_n(r) + ! Then you compute the summ the P_n(r) function for each of the "r" points + accu += tmp_array(i) + enddo + accu = 1.d0/accu + weight_at_r(l,k,j) = tmp_array(j) * accu + enddo + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] + BEGIN_DOC + ! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights. + END_DOC + implicit none + integer :: i,j,k,l,m + double precision :: r(3) + double precision :: accu,cell_function_becke + double precision :: tmp_array(nucl_num) + double precision :: contrib_integration,x + double precision :: derivative_knowles_function,knowles_function + ! run over all points in space + do j = 1, nucl_num ! that are referred to each atom + do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom + x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] + do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom + contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)& + *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 + final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral + enddo + enddo + enddo + +END_PROVIDER + diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f new file mode 100644 index 00000000..e8829c7b --- /dev/null +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -0,0 +1,58 @@ + +BEGIN_PROVIDER [integer, n_points_final_grid] + BEGIN_DOC + ! Number of points which are non zero + END_DOC + integer :: i,j,k,l + n_points_final_grid = 0 + do j = 1, nucl_num + do i = 1, n_points_radial_grid -1 + do k = 1, n_points_integration_angular + if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then + cycle + endif + n_points_final_grid += 1 + enddo + enddo + enddo + print*,'n_points_final_grid = ',n_points_final_grid + print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1) +END_PROVIDER + + BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)] +&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid) ] +&BEGIN_PROVIDER [integer, index_final_points, (3,n_points_final_grid) ] +&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] + implicit none + BEGIN_DOC +! final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point +! +! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions +! +! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point +! +! index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices + END_DOC + integer :: i,j,k,l,i_count + double precision :: r(3) + i_count = 0 + do j = 1, nucl_num + do i = 1, n_points_radial_grid -1 + do k = 1, n_points_integration_angular + if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then + cycle + endif + i_count += 1 + final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j) + final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j) + final_grid_points(3,i_count) = grid_points_per_atom(3,k,i,j) + final_weight_at_r_vector(i_count) = final_weight_at_r(k,i,j) + index_final_points(1,i_count) = k + index_final_points(2,i_count) = i + index_final_points(3,i_count) = j + index_final_points_reverse(k,i,j) = i_count + enddo + enddo + enddo + +END_PROVIDER diff --git a/src/becke_numerical_grid/integration_radial.irp.f b/src/becke_numerical_grid/integration_radial.irp.f new file mode 100644 index 00000000..c1add0cf --- /dev/null +++ b/src/becke_numerical_grid/integration_radial.irp.f @@ -0,0 +1,71 @@ + double precision function knowles_function(alpha,m,x) + implicit none + BEGIN_DOC +! Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : +! the Log "m" function ( equation (7) in the paper ) + END_DOC + double precision, intent(in) :: alpha,x + integer, intent(in) :: m +!print*, x + knowles_function = -alpha * dlog(1.d0-x**m) + end + + double precision function derivative_knowles_function(alpha,m,x) + implicit none + BEGIN_DOC +! Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points + END_DOC + double precision, intent(in) :: alpha,x + integer, intent(in) :: m + double precision :: f + f = x**(m-1) + derivative_knowles_function = alpha * dble(m) * f / (1.d0 - x*f) + end + + BEGIN_PROVIDER [double precision, alpha_knowles, (100)] + implicit none + integer :: i + BEGIN_DOC +! Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) +! as a function of the nuclear charge + END_DOC + + ! H-He + alpha_knowles(1) = 5.d0 + alpha_knowles(2) = 5.d0 + + ! Li-Be + alpha_knowles(3) = 7.d0 + alpha_knowles(4) = 7.d0 + + ! B-Ne + do i = 5, 10 + alpha_knowles(i) = 5.d0 + enddo + + ! Na-Mg + do i = 11, 12 + alpha_knowles(i) = 7.d0 + enddo + + ! Al-Ar + do i = 13, 18 + alpha_knowles(i) = 5.d0 + enddo + + ! K-Ca + do i = 19, 20 + alpha_knowles(i) = 7.d0 + enddo + + ! Sc-Zn + do i = 21, 30 + alpha_knowles(i) = 5.d0 + enddo + + ! Ga-Kr + do i = 31, 36 + alpha_knowles(i) = 7.d0 + enddo + + END_PROVIDER diff --git a/src/becke_numerical_grid/step_function_becke.irp.f b/src/becke_numerical_grid/step_function_becke.irp.f new file mode 100644 index 00000000..2905c6c0 --- /dev/null +++ b/src/becke_numerical_grid/step_function_becke.irp.f @@ -0,0 +1,50 @@ +double precision function step_function_becke(x) + implicit none + BEGIN_DOC +! Step function of the Becke paper (1988, JCP,88(4)) + END_DOC + double precision, intent(in) :: x + double precision :: f_function_becke + integer :: i,n_max_becke + + step_function_becke = f_function_becke(x) + do i = 1, 4 + step_function_becke = f_function_becke(step_function_becke) + enddo + step_function_becke = 0.5d0*(1.d0 - step_function_becke) +end + +double precision function f_function_becke(x) + implicit none + double precision, intent(in) :: x + f_function_becke = 1.5d0 * x - 0.5d0 * x*x*x +end + +double precision function cell_function_becke(r,atom_number) + implicit none + double precision, intent(in) :: r(3) + integer, intent(in) :: atom_number + BEGIN_DOC +! atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) + ! r(1:3) :: x,y,z coordinantes of the current point + END_DOC + double precision :: mu_ij,nu_ij + double precision :: distance_i,distance_j,step_function_becke + integer :: j + distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number)) + distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number)) + distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number)) + distance_i = dsqrt(distance_i) + cell_function_becke = 1.d0 + do j = 1, nucl_num + if(j==atom_number)cycle + distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j)) + distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j)) + distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j)) + distance_j = dsqrt(distance_j) + mu_ij = (distance_i - distance_j)*nucl_dist_inv(atom_number,j) + nu_ij = mu_ij + slater_bragg_type_inter_distance_ua(atom_number,j) * (1.d0 - mu_ij*mu_ij) + cell_function_becke *= step_function_becke(nu_ij) + enddo +end + diff --git a/src/bitmask/NEED b/src/bitmask/NEED new file mode 100644 index 00000000..a2dcfca5 --- /dev/null +++ b/src/bitmask/NEED @@ -0,0 +1 @@ +mo_basis diff --git a/src/bitmask/README.rst b/src/bitmask/README.rst new file mode 100644 index 00000000..bc6b0615 --- /dev/null +++ b/src/bitmask/README.rst @@ -0,0 +1,28 @@ +============== +bitmask module +============== + +The central part of this module is the :file:`bitmasks_module.f90` file. It contains +the constants that will be used to define on which kind of integer the bitmasks +will be defined. + +In the program, to represent a determinant as a pair of bitstrings, +the determinant should be defined as + +.. code-block:: fortran + + use bitmasks + integer(bit_kind) :: determinant(N_int,2) + + +:file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like +transforming a bit string to a list of integers for example. + + +`bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent:: + + 2**bit_kind_shift = bit_kind_size + bit_kind = bit_kind_size / 8 + + +For an example of how to use the bitmaks, see the file :file:`example.irp.f`. diff --git a/src/bitmask/bitmask_cas_routines.irp.f b/src/bitmask/bitmask_cas_routines.irp.f new file mode 100644 index 00000000..568005b3 --- /dev/null +++ b/src/bitmask/bitmask_cas_routines.irp.f @@ -0,0 +1,572 @@ +use bitmasks +integer function number_of_holes(key_in) + BEGIN_DOC + ! Function that returns the number of holes in the inact space + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: i + number_of_holes = 0 + + if(N_int == 1)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) + else if(N_int == 2)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) + else if(N_int == 3)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) + else if(N_int == 4)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) + else if(N_int == 5)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) + else if(N_int == 6)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) + else if(N_int == 7)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) + else if(N_int == 8)then + number_of_holes = number_of_holes & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) + else + do i = 1, N_int + number_of_holes = number_of_holes & + + popcnt( & + xor( & + iand( & + reunion_of_core_inact_bitmask(i,1), & + xor( & + key_in(i,1), & ! MOs of key_in not in the CAS + iand( & ! MOs of key_in in the CAS + key_in(i,1), cas_bitmask(i,1,1) & + ) & + ) & + ), reunion_of_core_inact_bitmask(i,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) + enddo + endif +end + + +integer function number_of_particles(key_in) + BEGIN_DOC + ! function that returns the number of particles in the virtual space + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: i + number_of_particles= 0 + if(N_int == 1)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) + else if(N_int == 2)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) + else if(N_int == 3)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) + else if(N_int == 4)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) + else if(N_int == 5)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) + else if(N_int == 6)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) + else if(N_int == 7)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) & + + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & + + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) + else if(N_int == 8)then + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) & + + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & + + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) & + + popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) & + + popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) ) + else + do i = 1, N_int + number_of_particles= number_of_particles & + + popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & + + popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) ) + enddo + endif +end + +logical function is_a_two_holes_two_particles(key_in) + BEGIN_DOC + ! logical function that returns True if the determinant 'key_in' + ! belongs to the 2h-2p excitation class of the DDCI space + ! this is calculated using the CAS_bitmask that defines the active + ! orbital space, the inact_bitmasl that defines the inactive oribital space + ! and the virt_bitmask that defines the virtual orbital space + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: i,i_diff + integer :: number_of_holes, number_of_particles + is_a_two_holes_two_particles = .False. + if(number_of_holes(key_in) == 2 .and. number_of_particles(key_in) == 2)then + is_a_two_holes_two_particles = .True. + return + endif + i_diff = 0 + if(N_int == 1)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) + else if(N_int == 2)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) + + else if(N_int == 3)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) + else if(N_int == 4)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) + else if(N_int == 5)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) + else if(N_int == 6)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) + else if(N_int == 7)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) & + + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & + + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) + else if(N_int == 8)then + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) & + + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & + + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) & + + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & + + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) & + + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & + + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) & + + popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) & + + popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) ) + + else + + do i = 1, N_int + i_diff = i_diff & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) & + + popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & + + popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) ) + enddo + endif + is_a_two_holes_two_particles = (i_diff >3) + end + + + + +integer function number_of_holes_verbose(key_in) + BEGIN_DOC + ! function that returns the number of holes in the inact space + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: i + integer(bit_kind) :: key_tmp(N_int,2) + print*,'HOLES ' + print*,'jey_in = ' + call debug_det(key_in,N_int) + number_of_holes_verbose = 0 + key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))) + key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) + call debug_det(key_tmp,N_int) + key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1)) + key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2)) + call debug_det(key_tmp,N_int) + key_tmp(1,1) = xor(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1)) + key_tmp(1,2) = xor(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2)) + call debug_det(key_tmp,N_int) +! number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1)) & +! + popcnt(key_tmp(1,2)) + number_of_holes_verbose = number_of_holes_verbose & + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) + print*,'----------------------' +end + + +integer function number_of_particles_verbose(key_in) + BEGIN_DOC + ! function that returns the number of particles in the inact space + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: i + integer(bit_kind) :: key_tmp(N_int,2) + print*,'PARTICLES ' + print*,'jey_in = ' + call debug_det(key_in,N_int) + number_of_particles_verbose = 0 + key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) + key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) + call debug_det(key_tmp,N_int) + key_tmp(1,1) = iand(key_tmp(1,2),virt_bitmask(1,2)) + key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2)) + call debug_det(key_tmp,N_int) + key_tmp(1,1) = iand(key_tmp(1,1),virt_bitmask(1,1)) + key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2)) + call debug_det(key_tmp,N_int) +! number_of_particles_verbose = number_of_particles_verbose + popcnt(key_tmp(1,1)) & +! + popcnt(key_tmp(1,2)) + number_of_particles_verbose = number_of_particles_verbose & + + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) +end + +logical function is_a_1h1p(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_1h1p = .False. + if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.1)then + is_a_1h1p = .True. + endif + +end + +logical function is_a_1h2p(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_1h2p = .False. + if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.2)then + is_a_1h2p = .True. + endif + +end + +logical function is_a_2h1p(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_2h1p = .False. + if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.1)then + is_a_2h1p = .True. + endif + +end + +logical function is_a_1h(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_1h = .False. + if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.0)then + is_a_1h = .True. + endif + +end + +logical function is_a_1p(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_1p = .False. + if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then + is_a_1p = .True. + endif + +end + +logical function is_a_2p(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_2p = .False. + if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.2)then + is_a_2p = .True. + endif + +end + +logical function is_a_2h(key_in) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: number_of_particles, number_of_holes + is_a_2h = .False. + if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.0)then + is_a_2h = .True. + endif + +end + +logical function is_i_in_virtual(i) + implicit none + integer,intent(in) :: i + integer(bit_kind) :: key(N_int) + integer :: k,j + integer :: accu + is_i_in_virtual = .False. + key= 0_bit_kind + k = shiftr(i-1,bit_kind_shift)+1 + j = i-shiftl(k-1,bit_kind_shift)-1 + key(k) = ibset(key(k),j) + accu = 0 + do k = 1, N_int + accu += popcnt(iand(key(k),virt_bitmask(k,1))) + enddo + if(accu .ne. 0)then + is_i_in_virtual = .True. + endif + +end diff --git a/src/bitmask/bitmasks.ezfio_config b/src/bitmask/bitmasks.ezfio_config new file mode 100644 index 00000000..c133d8fe --- /dev/null +++ b/src/bitmask/bitmasks.ezfio_config @@ -0,0 +1,8 @@ +bitmasks + N_int integer + bit_kind integer + N_mask_gen integer + generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen) + N_mask_cas integer + cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas) + diff --git a/src/bitmask/bitmasks.irp.f b/src/bitmask/bitmasks.irp.f new file mode 100644 index 00000000..86b478d6 --- /dev/null +++ b/src/bitmask/bitmasks.irp.f @@ -0,0 +1,586 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_int ] + implicit none + include 'utils/constants.include.F' + BEGIN_DOC + ! Number of 64-bit integers needed to represent determinants as binary strings + END_DOC + N_int = (mo_num-1)/bit_kind_size + 1 + call write_int(6,N_int, 'N_int') + if (N_int > N_int_max) then + stop 'N_int > N_int_max' + endif + +END_PROVIDER + + +BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ] + implicit none + BEGIN_DOC + ! Bitmask to include all possible MOs + END_DOC + + integer :: i,j,k + k=0 + do j=1,N_int + full_ijkl_bitmask(j) = 0_bit_kind + do i=0,bit_kind_size-1 + k=k+1 + if (mo_class(k) /= 'Deleted') then + full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) + endif + if (k == mo_num) exit + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ] + implicit none + integer :: i + do i=1,N_int + full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i) + full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i) + full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i) + full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i) + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ] + implicit none + integer :: i + do i=1,N_int + core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1) + core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1) + core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1) + core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1) + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ] + implicit none + integer :: i + do i=1,N_int + virt_bitmask_4(i,1) = virt_bitmask(i,1) + virt_bitmask_4(i,2) = virt_bitmask(i,1) + virt_bitmask_4(i,3) = virt_bitmask(i,1) + virt_bitmask_4(i,4) = virt_bitmask(i,1) + enddo +END_PROVIDER + + + + +BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)] + implicit none + BEGIN_DOC + ! Hartree Fock bit mask + END_DOC + integer :: i,j,n + integer :: occ(elec_alpha_num) + + HF_bitmask = 0_bit_kind + do i=1,elec_alpha_num + occ(i) = i + enddo + call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) + ! elec_alpha_num <= elec_beta_num, so occ is already OK. + call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int) + +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)] + implicit none + BEGIN_DOC +! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask + END_DOC + ref_bitmask = HF_bitmask +END_PROVIDER + +BEGIN_PROVIDER [ integer, N_generators_bitmask ] + implicit none + BEGIN_DOC + ! Number of bitmasks for generators + END_DOC + logical :: exists + PROVIDE ezfio_filename N_int + + if (mpi_master) then + call ezfio_has_bitmasks_N_mask_gen(exists) + if (exists) then + call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask) + integer :: N_int_check + integer :: bit_kind_check + call ezfio_get_bitmasks_bit_kind(bit_kind_check) + if (bit_kind_check /= bit_kind) then + print *, bit_kind_check, bit_kind + print *, 'Error: bit_kind is not correct in EZFIO file' + endif + call ezfio_get_bitmasks_N_int(N_int_check) + if (N_int_check /= N_int) then + print *, N_int_check, N_int + print *, 'Error: N_int is not correct in EZFIO file' + endif + else + N_generators_bitmask = 1 + endif + ASSERT (N_generators_bitmask > 0) + call write_int(6,N_generators_bitmask,'N_generators_bitmask') + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read N_generators_bitmask with MPI' + endif + IRP_ENDIF + + +END_PROVIDER + + +BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ] + implicit none + BEGIN_DOC + ! Number of bitmasks for generators + END_DOC + logical :: exists + PROVIDE ezfio_filename N_int + + if (mpi_master) then + call ezfio_has_bitmasks_N_mask_gen(exists) + if (exists) then + call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart) + integer :: N_int_check + integer :: bit_kind_check + call ezfio_get_bitmasks_bit_kind(bit_kind_check) + if (bit_kind_check /= bit_kind) then + print *, bit_kind_check, bit_kind + print *, 'Error: bit_kind is not correct in EZFIO file' + endif + call ezfio_get_bitmasks_N_int(N_int_check) + if (N_int_check /= N_int) then + print *, N_int_check, N_int + print *, 'Error: N_int is not correct in EZFIO file' + endif + else + N_generators_bitmask_restart = 1 + endif + ASSERT (N_generators_bitmask_restart > 0) + call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart') + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read N_generators_bitmask_restart with MPI' + endif + IRP_ENDIF + + +END_PROVIDER + + + + +BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ] + implicit none + BEGIN_DOC + ! Bitmasks for generator determinants. + ! (N_int, alpha/beta, hole/particle, generator). + ! + ! 3rd index is : + ! + ! * 1 : hole for single exc + ! + ! * 2 : particle for single exc + ! + ! * 3 : hole for 1st exc of double + ! + ! * 4 : particle for 1st exc of double + ! + ! * 5 : hole for 2nd exc of double + ! + ! * 6 : particle for 2nd exc of double + ! + END_DOC + logical :: exists + PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int + PROVIDE generators_bitmask_restart + + if (mpi_master) then + call ezfio_has_bitmasks_generators(exists) + if (exists) then + call ezfio_get_bitmasks_generators(generators_bitmask_restart) + else + integer :: k, ispin + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i) + generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i) + generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i) + generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i) + generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i) + generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i) + enddo + enddo + enddo + endif + + integer :: i + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) ) + generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) ) + generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) ) + generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) ) + generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) ) + generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) ) + enddo + enddo + enddo + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read generators_bitmask_restart with MPI' + endif + IRP_ENDIF + +END_PROVIDER + + +BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ] + implicit none + BEGIN_DOC + ! Bitmasks for generator determinants. + ! (N_int, alpha/beta, hole/particle, generator). + ! + ! 3rd index is : + ! + ! * 1 : hole for single exc + ! + ! * 2 : particle for single exc + ! + ! * 3 : hole for 1st exc of double + ! + ! * 4 : particle for 1st exc of double + ! + ! * 5 : hole for 2nd exc of double + ! + ! * 6 : particle for 2nd exc of double + ! + END_DOC + logical :: exists + PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask + +if (mpi_master) then + call ezfio_has_bitmasks_generators(exists) + if (exists) then + call ezfio_get_bitmasks_generators(generators_bitmask) + else + integer :: k, ispin, i + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i) + generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i) + generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i) + generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i) + generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i) + generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i) + enddo + enddo + enddo + endif + + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) ) + generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) ) + generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) ) + generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) ) + generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) ) + generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) ) + enddo + enddo + enddo + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read generators_bitmask with MPI' + endif + IRP_ENDIF + +END_PROVIDER + +BEGIN_PROVIDER [ integer, N_cas_bitmask ] + implicit none + BEGIN_DOC + ! Number of bitmasks for CAS + END_DOC + logical :: exists + PROVIDE ezfio_filename + PROVIDE N_cas_bitmask N_int + if (mpi_master) then + call ezfio_has_bitmasks_N_mask_cas(exists) + if (exists) then + call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask) + integer :: N_int_check + integer :: bit_kind_check + call ezfio_get_bitmasks_bit_kind(bit_kind_check) + if (bit_kind_check /= bit_kind) then + print *, bit_kind_check, bit_kind + print *, 'Error: bit_kind is not correct in EZFIO file' + endif + call ezfio_get_bitmasks_N_int(N_int_check) + if (N_int_check /= N_int) then + print *, N_int_check, N_int + print *, 'Error: N_int is not correct in EZFIO file' + endif + else + N_cas_bitmask = 1 + endif + call write_int(6,N_cas_bitmask,'N_cas_bitmask') + endif + ASSERT (N_cas_bitmask > 0) + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read N_cas_bitmask with MPI' + endif + IRP_ENDIF + +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] + implicit none + BEGIN_DOC + ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) + END_DOC + logical :: exists + integer :: i,i_part,i_gen,j,k + PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask + PROVIDE n_generators_bitmask HF_bitmask + + if (mpi_master) then + call ezfio_has_bitmasks_cas(exists) + if (exists) then + call ezfio_get_bitmasks_cas(cas_bitmask) + else + if(N_generators_bitmask == 1)then + do j=1, N_cas_bitmask + do i=1, N_int + cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i)) + cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i)) + enddo + enddo + else + i_part = 2 + i_gen = 1 + do j=1, N_cas_bitmask + do i=1, N_int + cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen) + cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen) + enddo + enddo + endif + endif + do i=1,N_cas_bitmask + do j = 1, N_cas_bitmask + do k=1,N_int + cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k)) + enddo + enddo + enddo + write(*,*) 'Read CAS bitmask' + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read cas_bitmask with MPI' + endif + IRP_ENDIF + + +END_PROVIDER + + BEGIN_PROVIDER [ integer, n_core_inact_orb ] + implicit none + integer :: i + n_core_inact_orb = 0 + do i = 1, N_int + n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1)) + enddo + ENd_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)] + implicit none + BEGIN_DOC + ! Reunion of the core and inactive and virtual bitmasks + END_DOC + integer :: i + do i = 1, N_int + reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1)) + reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2)) + enddo + END_PROVIDER + + + BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)] +&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ] + implicit none + BEGIN_DOC + ! Reunion of the core, inactive and active bitmasks + END_DOC + integer :: i,j + + n_core_inact_act_orb = 0 + do i = 1, N_int + reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1)) + reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1)) + n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1)) + enddo + END_PROVIDER + BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)] +&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)] + implicit none + integer :: occ_inact(N_int*bit_kind_size) + integer :: itest,i + occ_inact = 0 + call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int) + list_inact_reverse = 0 + do i = 1, n_core_inact_act_orb + list_core_inact_act(i) = occ_inact(i) + list_core_inact_act_reverse(occ_inact(i)) = i + enddo +END_PROVIDER + + + + + BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)] + implicit none + BEGIN_DOC + ! Reunion of the inactive, active and virtual bitmasks + END_DOC + integer :: i,j + do i = 1, N_int + reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1)) + reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2)) + enddo + END_PROVIDER + + + BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)] +&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)] + implicit none + BEGIN_DOC + ! Reunion of the inactive and virtual bitmasks + END_DOC + integer :: i,j + do i = 1, N_int + inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1)) + inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2)) + core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1)) + core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2)) + enddo + END_PROVIDER + +BEGIN_PROVIDER [ integer, i_bitmask_gen ] + implicit none + BEGIN_DOC + ! Current bitmask for the generators + END_DOC + i_bitmask_gen = 1 +END_PROVIDER + + + BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)] + implicit none + BEGIN_DOC + ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask + END_DOC + integer :: i + unpaired_alpha_electrons = 0_bit_kind + do i = 1, N_int + unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2)) + enddo + END_PROVIDER + + BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)] + implicit none + integer :: i,j + do i = 1, N_int + closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1)) + closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1)) + enddo + END_PROVIDER + + + BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)] + implicit none + BEGIN_DOC + ! Reunion of the inactive, active and virtual bitmasks + END_DOC + integer :: i,j + do i = 1, N_int + reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1)) + reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2)) + enddo + END_PROVIDER + + + BEGIN_PROVIDER [integer, n_core_orb_allocate] + implicit none + n_core_orb_allocate = max(n_core_orb,1) + END_PROVIDER + + BEGIN_PROVIDER [integer, n_inact_orb_allocate] + implicit none + n_inact_orb_allocate = max(n_inact_orb,1) + END_PROVIDER + + BEGIN_PROVIDER [integer, n_virt_orb_allocate] + implicit none + n_virt_orb_allocate = max(n_virt_orb,1) + END_PROVIDER + diff --git a/src/bitmask/bitmasks_module.f90 b/src/bitmask/bitmasks_module.f90 new file mode 100644 index 00000000..abbde89e --- /dev/null +++ b/src/bitmask/bitmasks_module.f90 @@ -0,0 +1,11 @@ +module bitmasks + integer, parameter :: bit_kind_shift = 6 ! 5: 32 bits, 6: 64 bits + integer, parameter :: bit_kind_size = 64 + integer, parameter :: bit_kind = 8 + integer, parameter :: d_hole1 = 1 + integer, parameter :: d_part1 = 2 + integer, parameter :: d_hole2 = 3 + integer, parameter :: d_part2 = 4 + integer, parameter :: s_hole = 5 + integer, parameter :: s_part = 6 +end module bitmasks diff --git a/src/bitmask/bitmasks_routines.irp.f b/src/bitmask/bitmasks_routines.irp.f new file mode 100644 index 00000000..378a3dcd --- /dev/null +++ b/src/bitmask/bitmasks_routines.irp.f @@ -0,0 +1,215 @@ +subroutine set_bit_to_integer(i_physical,key,Nint) + use bitmasks + BEGIN_DOC + ! set to 1 the bit number i_physical in the bitstring key + END_DOC + implicit none + integer, intent(in) :: i_physical,Nint + integer(bit_kind), intent(inout) :: key(Nint) + integer :: k,j,i + k = ishft(i_physical-1,-bit_kind_shift)+1 + j = i_physical-ishft(k-1,bit_kind_shift)-1 + key(k) = ibset(key(k),j) +end + + +subroutine clear_bit_to_integer(i_physical,key,Nint) + use bitmasks + BEGIN_DOC + ! set to 0 the bit number i_physical in the bitstring key + END_DOC + implicit none + integer, intent(in) :: i_physical,Nint + integer(bit_kind), intent(inout) :: key(Nint) + integer :: k,j,i + k = ishft(i_physical-1,-bit_kind_shift)+1 + j = i_physical-ishft(k-1,bit_kind_shift)-1 + key(k) = ibclr(key(k),j) +end + + + +subroutine bitstring_to_list( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer, intent(out) :: list(Nint*bit_kind_size) + integer, intent(out) :: n_elements + + integer :: i, ishift + integer(bit_kind) :: l + + n_elements = 0 + ishift = 2 + do i=1,Nint + l = string(i) + do while (l /= 0_bit_kind) + n_elements = n_elements+1 + list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) + l = iand(l,l-1_bit_kind) + enddo + ishift = ishift + bit_kind_size + enddo + +end + +subroutine list_to_bitstring( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the physical string "string(N_int,2)" from the array of + ! occupations "list(N_int*bit_kind_size,2) + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(out) :: string(Nint) + integer, intent(in) :: list(Nint*bit_kind_size) + integer, intent(in) :: n_elements + + + integer :: i, j + integer :: ipos, iint + + ! + ! <== ipos ==> + ! | + ! v + !string :|------------------------|-------------------------|------------------------| + ! <==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====> + ! { iint } { iint } { iint } + ! + + string = 0_bit_kind + + do i=1,n_elements + iint = shiftr(list(i)-1,bit_kind_shift) + 1 + ipos = list(i)-shiftl((iint-1),bit_kind_shift)-1 + string(iint) = ibset( string(iint), ipos ) + enddo + +end + + +subroutine bitstring_to_str( output, string, Nint ) + use bitmasks + implicit none + BEGIN_DOC +! Transform a bit string to a string for printing + END_DOC + character*(*), intent(out) :: output + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + + integer :: i, j, ibuf + integer(bit_kind) :: itemp + + ibuf = 1 + output = '' + output(ibuf:ibuf) = '|' + ibuf = ibuf+1 + do i=1,Nint + itemp = 1_bit_kind + do j=1,bit_kind_size + if (iand(itemp,string(i)) == itemp) then + output(ibuf:ibuf) = '+' + else + output(ibuf:ibuf) = '-' + endif + ibuf = ibuf+1 + itemp = shiftl(itemp,1) + enddo + enddo + output(ibuf:ibuf) = '|' +end + + +subroutine bitstring_to_hexa( output, string, Nint ) + use bitmasks + implicit none + BEGIN_DOC +! Transform a bit string to a string in hexadecimal format for printing + END_DOC + character*(*), intent(out) :: output + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer :: i, j, ibuf + integer(bit_kind) :: itemp + character*(32) :: f + + write(f,*) '(Z',bit_kind_size/4,'.',bit_kind_size/4,')' + ibuf = 1 + output = '' + do i=Nint,1,-1 + write(output(ibuf:ibuf+bit_kind_size/4),f) string(i) + ibuf = ibuf+bit_kind_size/4 + enddo +end + +subroutine debug_det(string,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Subroutine to print the content of a determinant in '+-' notation and + ! hexadecimal representation. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint,2) + character*(2048) :: output(2) + call bitstring_to_hexa( output(1), string(1,1), Nint ) + call bitstring_to_hexa( output(2), string(1,2), Nint ) + print *, trim(output(1)) , '|', trim(output(2)) + + call print_det(string,Nint) + +end + +subroutine print_det(string,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Subroutine to print the content of a determinant using the '+-' notation + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint,2) + character*(2048) :: output(2) + + call bitstring_to_str( output(1), string(1,1), Nint ) + call bitstring_to_str( output(2), string(1,2), Nint ) + print *, trim(output(1)) + print *, trim(output(2)) + +end + +subroutine debug_spindet(string,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Subroutine to print the content of a determinant in '+-' notation and + ! hexadecimal representation. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint,2) + character*(2048) :: output(1) + call bitstring_to_hexa( output(1), string(1,1), Nint ) + print *, trim(output(1)) + call print_spindet(string,Nint) + +end + +subroutine print_spindet(string,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Subroutine to print the content of a determinant using the '+-' notation + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint,2) + character*(2048) :: output(1) + + call bitstring_to_str( output(1), string(1,1), Nint ) + print *, trim(output(1)) + +end diff --git a/src/bitmask/core_inact_act_virt.irp.f b/src/bitmask/core_inact_act_virt.irp.f new file mode 100644 index 00000000..e384de64 --- /dev/null +++ b/src/bitmask/core_inact_act_virt.irp.f @@ -0,0 +1,196 @@ +use bitmasks + + + BEGIN_PROVIDER [ integer, n_core_orb] + &BEGIN_PROVIDER [ integer, n_inact_orb ] + &BEGIN_PROVIDER [ integer, n_act_orb] + &BEGIN_PROVIDER [ integer, n_virt_orb ] + &BEGIN_PROVIDER [ integer, n_del_orb ] + implicit none + BEGIN_DOC + ! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + ! in post CAS methods + ! n_inact_orb : Number of inactive orbitals + ! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + ! in post CAS methods + ! n_virt_orb : Number of virtual orbitals + ! list_inact : List of the inactive orbitals which are supposed to be doubly excited + ! in post CAS methods + ! list_virt : List of vritual orbitals which are supposed to be recieve electrons + ! in post CAS methods + ! list_inact_reverse : reverse list of inactive orbitals + ! list_inact_reverse(i) = 0 ::> not an inactive + ! list_inact_reverse(i) = k ::> IS the kth inactive + ! list_virt_reverse : reverse list of virtual orbitals + ! list_virt_reverse(i) = 0 ::> not an virtual + ! list_virt_reverse(i) = k ::> IS the kth virtual + ! list_act(i) = index of the ith active orbital + ! + ! list_act_reverse : reverse list of active orbitals + ! list_act_reverse(i) = 0 ::> not an active + ! list_act_reverse(i) = k ::> IS the kth active orbital + END_DOC + logical :: exists + integer :: j,i + + n_core_orb = 0 + n_inact_orb = 0 + n_act_orb = 0 + n_virt_orb = 0 + n_del_orb = 0 + do i = 1, mo_num + if(mo_class(i) == 'Core')then + n_core_orb += 1 + else if (mo_class(i) == 'Inactive')then + n_inact_orb += 1 + else if (mo_class(i) == 'Active')then + n_act_orb += 1 + else if (mo_class(i) == 'Virtual')then + n_virt_orb += 1 + else if (mo_class(i) == 'Deleted')then + n_del_orb += 1 + endif + enddo + + + call write_int(6,n_core_orb, 'Number of core MOs') + call write_int(6,n_inact_orb,'Number of inactive MOs') + call write_int(6,n_act_orb, 'Number of active MOs') + call write_int(6,n_virt_orb, 'Number of virtual MOs') + call write_int(6,n_del_orb, 'Number of deleted MOs') + + END_PROVIDER + + + BEGIN_PROVIDER [integer, dim_list_core_orb] +&BEGIN_PROVIDER [integer, dim_list_inact_orb] +&BEGIN_PROVIDER [integer, dim_list_virt_orb] +&BEGIN_PROVIDER [integer, dim_list_act_orb] +&BEGIN_PROVIDER [integer, dim_list_del_orb] + implicit none + BEGIN_DOC +! dimensions for the allocation of list_inact, list_virt, list_core and list_act +! it is at least 1 + END_DOC + dim_list_core_orb = max(n_core_orb,1) + dim_list_inact_orb = max(n_inact_orb,1) + dim_list_virt_orb = max(n_virt_orb,1) + dim_list_act_orb = max(n_act_orb,1) + dim_list_del_orb = max(n_del_orb,1) +END_PROVIDER + + BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)] +&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)] +&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)] +&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)] +&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)] +&BEGIN_PROVIDER [ integer, list_del, (mo_num)] +&BEGIN_PROVIDER [integer, list_core, (dim_list_core_orb)] +&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)] +&BEGIN_PROVIDER [integer, list_act, (dim_list_act_orb)] +&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)] +&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)] +&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ] +&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ] +&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ] +&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask, (N_int,2) ] + implicit none + BEGIN_DOC + ! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited + ! in post CAS methods + ! n_inact_orb : Number of inactive orbitals + ! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons + ! in post CAS methods + ! n_virt_orb : Number of virtual orbitals + ! list_inact : List of the inactive orbitals which are supposed to be doubly excited + ! in post CAS methods + ! list_virt : List of vritual orbitals which are supposed to be recieve electrons + ! in post CAS methods + ! list_inact_reverse : reverse list of inactive orbitals + ! list_inact_reverse(i) = 0 ::> not an inactive + ! list_inact_reverse(i) = k ::> IS the kth inactive + ! list_virt_reverse : reverse list of virtual orbitals + ! list_virt_reverse(i) = 0 ::> not an virtual + ! list_virt_reverse(i) = k ::> IS the kth virtual + ! list_act(i) = index of the ith active orbital + ! + ! list_act_reverse : reverse list of active orbitals + ! list_act_reverse(i) = 0 ::> not an active + ! list_act_reverse(i) = k ::> IS the kth active orbital + END_DOC + logical :: exists + integer :: j,i + integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp + integer :: list_core_tmp(N_int*bit_kind_size) + integer :: list_inact_tmp(N_int*bit_kind_size) + integer :: list_act_tmp(N_int*bit_kind_size) + integer :: list_virt_tmp(N_int*bit_kind_size) + integer :: list_del_tmp(N_int*bit_kind_size) + list_core = 0 + list_inact = 0 + list_act = 0 + list_virt = 0 + list_del = 0 + list_core_reverse = 0 + list_inact_reverse = 0 + list_act_reverse = 0 + list_virt_reverse = 0 + list_del_reverse = 0 + n_core_orb_tmp = 0 + n_inact_orb_tmp = 0 + n_act_orb_tmp = 0 + n_virt_orb_tmp = 0 + n_del_orb_tmp = 0 + do i = 1, mo_num + if(mo_class(i) == 'Core')then + n_core_orb_tmp += 1 + list_core(n_core_orb_tmp) = i + list_core_tmp(n_core_orb_tmp) = i + list_core_reverse(i) = n_core_orb_tmp + else if (mo_class(i) == 'Inactive')then + n_inact_orb_tmp += 1 + list_inact(n_inact_orb_tmp) = i + list_inact_tmp(n_inact_orb_tmp) = i + list_inact_reverse(i) = n_inact_orb_tmp + else if (mo_class(i) == 'Active')then + n_act_orb_tmp += 1 + list_act(n_act_orb_tmp) = i + list_act_tmp(n_act_orb_tmp) = i + list_act_reverse(i) = n_act_orb_tmp + else if (mo_class(i) == 'Virtual')then + n_virt_orb_tmp += 1 + list_virt(n_virt_orb_tmp) = i + list_virt_tmp(n_virt_orb_tmp) = i + list_virt_reverse(i) = n_virt_orb_tmp + else if (mo_class(i) == 'Deleted')then + n_del_orb_tmp += 1 + list_del(n_del_orb_tmp) = i + list_del_tmp(n_del_orb_tmp) = i + list_del_reverse(i) = n_del_orb_tmp + endif + enddo + + if(n_core_orb.ne.0)then + call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int) + call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int) + endif + if(n_inact_orb.ne.0)then + call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int) + call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int) + endif + if(n_act_orb.ne.0)then + call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int) + call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int) + endif + if(n_virt_orb.ne.0)then + call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int) + call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int) + endif + if(n_del_orb.ne.0)then + call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int) + call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int) + endif + + +END_PROVIDER + diff --git a/src/bitmask/example.irp.f b/src/bitmask/example.irp.f new file mode 100644 index 00000000..913332d8 --- /dev/null +++ b/src/bitmask/example.irp.f @@ -0,0 +1,81 @@ +subroutine example_bitmask + use bitmasks ! you need to include the bitmasks_module.f90 features + implicit none + BEGIN_DOC +! subroutine that illustrates the main features available in bitmask + END_DOC + integer :: i,j + print*,'' + print*,'**************' + print*,'**************' + print*,'MO class: to set the various type of MO class, see the following exectuable' + print*,'qp_set_mo_class' + print*,'**************' + print*,'number of core orbitals = ',n_core_orb + print*,'list of the core orbitals ' + do i = 1, n_core_orb + write(*,'(2(I3,X))')i,list_core(i) + enddo + + print*,'number of inact orbitals = ',n_inact_orb + print*,'list of the inact orbitals ' + do i = 1, n_inact_orb + write(*,'(2(I3,X))')i,list_inact(i) + enddo + + print*,'number of act orbitals = ',n_act_orb + print*,'list of the act orbitals ' + do i = 1, n_act_orb + write(*,'(2(I3,X))')i,list_act(i) + enddo + + print*,'number of virt orbitals = ',n_virt_orb + print*,'list of the virt orbitals ' + do i = 1, n_virt_orb + write(*,'(2(I3,X))')i,list_virt(i) + enddo + print*,'' + print*,'**************' + print*,'**************' + print*,'manipulating bitstrings (usefull for determinant representation)' + print*,'**************' + integer(bit_kind), allocatable :: key(:) + print*,'Size of the integers used to represent all the orbitals ' + print*,'bit_kind = ',bit_kind + print*,'Number of bits in the integers ',bit_kind_size + print*,'Number of integers to represent all the orbitals on integer' + print*,'N_int = ',N_int + allocate(key(N_int)) + print*,'**** ' + print*,' initialize a bistring to zero ' + do i = 1, N_int + key(i) = 0_bit_kind + enddo + print*,'print a human readable representation of the bitstring' + call bitstring_to_str( output, key, N_int ) + print *, trim(output) + integer :: i_orb + character*(2048) :: output + + do i_orb = 1, min(4,mo_num) ! you set the first four bits to 1 in key + call set_bit_to_integer(i_orb,key,N_int) + enddo + print*,'print a human readable representation of the bitstring' + call bitstring_to_str( output, key, N_int ) + print *, trim(output) + print*,'' + integer :: n_elements + integer, allocatable :: list_occ(:) + allocate(list_occ(N_int*bit_kind_size)) + call bitstring_to_list( key, list_occ, n_elements, N_int) + print*,'number of bits set to 1 = ',n_elements + print*,'list of bits set to 1 ' + do i = 1, n_elements + write(*,'(2(I3,X))')i,list_occ(i) + enddo + call clear_bit_to_integer(2,key,N_int) ! you set to 0 the second bit + print*,'print a human readable representation of the bitstring' + call bitstring_to_str( output, key, N_int ) + print *, trim(output) + +end diff --git a/src/bitmask/find_hole.irp.f b/src/bitmask/find_hole.irp.f new file mode 100644 index 00000000..4ef1ab4f --- /dev/null +++ b/src/bitmask/find_hole.irp.f @@ -0,0 +1,55 @@ +logical function is_the_hole_in_det(key_in,ispin,i_hole) + use bitmasks + ! returns true if the electron ispin is absent from i_hole + implicit none + integer, intent(in) :: i_hole,ispin + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer(bit_kind) :: key_tmp(N_int) + integer(bit_kind) :: itest(N_int) + integer :: i,j,k + do i = 1, N_int + itest(i) = 0_bit_kind + enddo + k = shiftr(i_hole-1,bit_kind_shift)+1 + j = i_hole-shiftl(k-1,bit_kind_shift)-1 + itest(k) = ibset(itest(k),j) + j = 0 + do i = 1, N_int + key_tmp(i) = iand(itest(i),key_in(i,ispin)) + j += popcnt(key_tmp(i)) + enddo + if(j==0)then + is_the_hole_in_det = .True. + else + is_the_hole_in_det = .False. + endif + +end + +logical function is_the_particl_in_det(key_in,ispin,i_particl) + use bitmasks + ! returns true if the electron ispin is absent from i_particl + implicit none + integer, intent(in) :: i_particl,ispin + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer(bit_kind) :: key_tmp(N_int) + integer(bit_kind) :: itest(N_int) + integer :: i,j,k + do i = 1, N_int + itest(i) = 0_bit_kind + enddo + k = shiftr(i_particl-1,bit_kind_shift)+1 + j = i_particl-shiftl(k-1,bit_kind_shift)-1 + itest(k) = ibset(itest(k),j) + j = 0 + do i = 1, N_int + key_tmp(i) = iand(itest(i),key_in(i,ispin)) + j += popcnt(key_tmp(i)) + enddo + if(j==0)then + is_the_particl_in_det = .False. + else + is_the_particl_in_det = .True. + endif + +end diff --git a/src/bitmask/modify_bitmasks.irp.f b/src/bitmask/modify_bitmasks.irp.f new file mode 100644 index 00000000..fa660680 --- /dev/null +++ b/src/bitmask/modify_bitmasks.irp.f @@ -0,0 +1,280 @@ + +use bitmasks +subroutine initialize_bitmask_to_restart_ones + implicit none + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC + ! Initialization of the generators_bitmask to the restart bitmask + END_DOC + do i = 1, N_int + do k=1,N_generators_bitmask + do ispin=1,2 + generators_bitmask(i,ispin,s_hole ,k) = generators_bitmask_restart(i,ispin,s_hole ,k) + generators_bitmask(i,ispin,s_part ,k) = generators_bitmask_restart(i,ispin,s_part ,k) + generators_bitmask(i,ispin,d_hole1,k) = generators_bitmask_restart(i,ispin,d_hole1,k) + generators_bitmask(i,ispin,d_part1,k) = generators_bitmask_restart(i,ispin,d_part1,k) + generators_bitmask(i,ispin,d_hole2,k) = generators_bitmask_restart(i,ispin,d_hole2,k) + generators_bitmask(i,ispin,d_part2,k) = generators_bitmask_restart(i,ispin,d_part2,k) + enddo + enddo + enddo +end + + +subroutine modify_bitmasks_for_hole(i_hole) + implicit none + integer, intent(in) :: i_hole + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC +! modify the generators_bitmask in order that one can only excite +! the electrons occupying i_hole + END_DOC + + ! Set to Zero the holes + do k=1,N_generators_bitmask + do l = 1, 3 + i = index_holes_bitmask(l) + do ispin=1,2 + do j = 1, N_int + generators_bitmask(j,ispin,i,k) = 0_bit_kind + enddo + enddo + enddo + enddo + + k = shiftr(i_hole-1,bit_kind_shift)+1 + j = i_hole-shiftl(k-1,bit_kind_shift)-1 + do m = 1, N_generators_bitmask + do l = 1, 3 + i = index_holes_bitmask(l) + do ispin=1,2 + generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) + enddo + enddo + enddo + +end + +subroutine modify_bitmasks_for_hole_in_out(i_hole) + implicit none + integer, intent(in) :: i_hole + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC +! modify the generators_bitmask in order that one can only excite +! the electrons occupying i_hole + END_DOC + + k = shiftr(i_hole-1,bit_kind_shift)+1 + j = i_hole-shiftl(k-1,bit_kind_shift)-1 + do m = 1, N_generators_bitmask + do l = 1, 3 + i = index_holes_bitmask(l) + do ispin=1,2 + generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) + enddo + enddo + enddo + +end + +subroutine modify_bitmasks_for_particl(i_part) + implicit none + integer, intent(in) :: i_part + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC +! modify the generators_bitmask in order that one can only excite +! the electrons to the orbital i_part + END_DOC + + ! Set to Zero the particles + do k=1,N_generators_bitmask + do l = 1, 3 + i = index_particl_bitmask(l) + do ispin=1,2 + do j = 1, N_int + generators_bitmask(j,ispin,i,k) = 0_bit_kind + enddo + enddo + enddo + enddo + + k = shiftr(i_part-1,bit_kind_shift)+1 + j = i_part-shiftl(k-1,bit_kind_shift)-1 + do m = 1, N_generators_bitmask + do l = 1, 3 + i = index_particl_bitmask(l) + do ispin=1,2 + generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) + enddo + enddo + enddo + +end + + +subroutine set_bitmask_particl_as_input(input_bimask) + implicit none + integer(bit_kind), intent(in) :: input_bimask(N_int,2) + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC +! set the generators_bitmask for the particles +! as the input_bimask + END_DOC + + do k=1,N_generators_bitmask + do l = 1, 3 + i = index_particl_bitmask(l) + do ispin=1,2 + do j = 1, N_int + generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin) + enddo + enddo + enddo + enddo + touch generators_bitmask + +end + + +subroutine set_bitmask_hole_as_input(input_bimask) + implicit none + integer(bit_kind), intent(in) :: input_bimask(N_int,2) + integer :: i,j,k,l,m + integer :: ispin + BEGIN_DOC +! set the generators_bitmask for the holes +! as the input_bimask + END_DOC + + do k=1,N_generators_bitmask + do l = 1, 3 + i = index_holes_bitmask(l) + do ispin=1,2 + do j = 1, N_int + generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin) + enddo + enddo + enddo + enddo + touch generators_bitmask + +end + + +subroutine print_generators_bitmasks_holes + implicit none + integer :: i,j,k,l + integer(bit_kind),allocatable :: key_tmp(:,:) + + allocate(key_tmp(N_int,2)) + do l = 1, 3 + k = 1 + i = index_holes_bitmask(l) + do j = 1, N_int + key_tmp(j,1) = generators_bitmask(j,1,i,k) + key_tmp(j,2) = generators_bitmask(j,2,i,k) + enddo + print*,'' + print*,'index hole = ',i + call print_det(key_tmp,N_int) + print*,'' + enddo + deallocate(key_tmp) + +end + +subroutine print_generators_bitmasks_particles + implicit none + integer :: i,j,k,l + integer(bit_kind),allocatable :: key_tmp(:,:) + + allocate(key_tmp(N_int,2)) + do l = 1, 3 + k = 1 + i = index_particl_bitmask(l) + do j = 1, N_int + key_tmp(j,1) = generators_bitmask(j,1,i,k) + key_tmp(j,2) = generators_bitmask(j,2,i,k) + enddo + print*,'' + print*,'index particl ',i + call print_det(key_tmp,N_int) + print*,'' + enddo + deallocate(key_tmp) + +end + +subroutine print_generators_bitmasks_holes_for_one_generator(i_gen) + implicit none + integer, intent(in) :: i_gen + integer :: i,j,k,l + integer(bit_kind),allocatable :: key_tmp(:,:) + + allocate(key_tmp(N_int,2)) + do l = 1, 3 + k = i_gen + i = index_holes_bitmask(l) + do j = 1, N_int + key_tmp(j,1) = generators_bitmask(j,1,i,k) + key_tmp(j,2) = generators_bitmask(j,2,i,k) + enddo + print*,'' + print*,'index hole = ',i + call print_det(key_tmp,N_int) + print*,'' + enddo + deallocate(key_tmp) + +end + +subroutine print_generators_bitmasks_particles_for_one_generator(i_gen) + implicit none + integer, intent(in) :: i_gen + integer :: i,j,k,l + integer(bit_kind),allocatable :: key_tmp(:,:) + + allocate(key_tmp(N_int,2)) + do l = 1, 3 + k = i_gen + i = index_particl_bitmask(l) + do j = 1, N_int + key_tmp(j,1) = generators_bitmask(j,1,i,k) + key_tmp(j,2) = generators_bitmask(j,2,i,k) + enddo + print*,'' + print*,'index particl ',i + call print_det(key_tmp,N_int) + print*,'' + enddo + deallocate(key_tmp) + +end + + + BEGIN_PROVIDER [integer, index_holes_bitmask, (3)] + implicit none + BEGIN_DOC +! Index of the holes in the generators_bitmasks + END_DOC + index_holes_bitmask(1) = d_hole1 + index_holes_bitmask(2) = d_hole2 + index_holes_bitmask(3) = s_hole + + END_PROVIDER + + BEGIN_PROVIDER [integer, index_particl_bitmask, (3)] + implicit none + BEGIN_DOC +! Index of the holes in the generators_bitmasks + END_DOC + index_particl_bitmask(1) = d_part1 + index_particl_bitmask(2) = d_part2 + index_particl_bitmask(3) = s_part + + END_PROVIDER diff --git a/src/bitmask/mpi.irp.f b/src/bitmask/mpi.irp.f new file mode 100644 index 00000000..be10f07a --- /dev/null +++ b/src/bitmask/mpi.irp.f @@ -0,0 +1,48 @@ +BEGIN_PROVIDER [ integer, mpi_bit_kind ] + use bitmasks + implicit none + BEGIN_DOC + ! MPI bit kind type + END_DOC + IRP_IF MPI + include 'mpif.h' + if (bit_kind == 4) then + mpi_bit_kind = MPI_INTEGER4 + else if (bit_kind == 8) then + mpi_bit_kind = MPI_INTEGER8 + else + stop 'Wrong bit kind in mpi_bit_kind' + endif + IRP_ELSE + mpi_bit_kind = -1 + IRP_ENDIF +END_PROVIDER + +subroutine broadcast_chunks_bit_kind(A, LDA) + use bitmasks + implicit none + integer*8, intent(in) :: LDA + integer(bit_kind), intent(inout) :: A(LDA) + BEGIN_DOC +! Broadcast with chunks of ~2GB + END_DOC + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: i, sze, ierr + do i=1,LDA,200000000/bit_kind_size + sze = min(LDA-i+1, 200000000/bit_kind_size) + call MPI_BCAST (A(i), sze, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast chunks bit_kind', i + stop -1 + endif + enddo + IRP_ENDIF +end + + + diff --git a/src/cipsi/NEED b/src/cipsi/NEED new file mode 100644 index 00000000..0cab61d0 --- /dev/null +++ b/src/cipsi/NEED @@ -0,0 +1,5 @@ +perturbation +zmq +mpi +davidson_undressed +iterations diff --git a/src/cipsi/README.rst b/src/cipsi/README.rst new file mode 100644 index 00000000..401c0cc6 --- /dev/null +++ b/src/cipsi/README.rst @@ -0,0 +1,128 @@ +===== +cipsi +===== + +|CIPSI| algorithm. + +The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single +determinant, or with the wave function in the |EZFIO| database if +:option:`determinants read_wf` is |true|. + +The :c:func:`run_cipsi` subroutine iteratively: + +* Selects the most important determinants from the external space and adds them to the + internal space +* If :option:`determinants s2_eig` is |true|, it adds all the necessary + determinants to allow the eigenstates of |H| to be eigenstates of |S^2| +* Diagonalizes |H| in the enlarged internal space +* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2` + or deterministically, depending on :option:`perturbation do_pt2` +* Extrapolates the variational energy by fitting + :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` + +The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that +:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation +of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It + +* Selects the most important determinants from the external space and adds them to the + internal space, on the fly with the computation of the PT2 with the stochastic algorithm + presented in :cite:`Garniron_2017.2`. +* If :option:`determinants s2_eig` is |true|, it adds all the necessary + determinants to allow the eigenstates of |H| to be eigenstates of |S^2| +* Extrapolates the variational energy by fitting + :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` +* Diagonalizes |H| in the enlarged internal space + + +The number of selected determinants at each iteration will be such that the +size of the wave function will double at every iteration. If :option:`determinants +s2_eig` is |true|, then the number of selected determinants will be 1.5x the +current number, and then all the additional determinants will be added. + +By default, the program will stop when more than one million determinants have +been selected, or when the |PT2| energy is below :math:`10^{-4}`. + +The variational and |PT2| energies of the iterations are stored in the +|EZFIO| database, in the :ref:`iterations` module. + + + +Computation of the |PT2| energy +------------------------------- + +At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet +zeroth-order Hamiltonian: + +.. math:: + + E_{\text{PT2}} = \sum_{ \alpha } + \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2} + {E - \langle \alpha | \hat{H} | \alpha \rangle} + +where the |kalpha| determinants are generated by applying all the single and +double excitation operators to all the determinants of the wave function +:math:`\Psi_G`. + +When the hybrid-deterministic/stochastic algorithm is chosen +(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the +internal space. +When the deterministic algorithm is chosen (:option:`perturbation do_pt2` +is set to |false|), :math:`Psi_G` is a truncation of |Psi| using +:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation +of |Psi| using :option:`determinants threshold_selectors`, and re-weighted +by :math:`1/\langle \Psi_s | \Psi_s \rangle`. + +At every iteration, while computing the |PT2|, the variance of the wave +function is also computed: + +.. math:: + + \sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle - + \langle \Psi | \hat{H} | \Psi \rangle^2 \\ + & = \sum_{i \in \text{FCI}} + \langle \Psi | \hat{H} | i \rangle + \langle i | \hat{H} | \Psi \rangle - + \langle \Psi | \hat{H} | \Psi \rangle^2 \\ + & = \sum_{ \alpha } + \langle |\Psi | \hat{H} | \alpha \rangle|^2. + +The expression of the variance is the same as the expression of the |PT2|, with +a denominator of 1. It measures how far the wave function is from the |FCI| +solution. Note that the absence of denominator in the Heat-Bath selected |CI| +method is selection method by minimization of the variance, whereas |CIPSI| is +a selection method by minimization of the energy. + + +If :option:`perturbation do_pt2` is set to |false|, then the stochastic +|PT2| is not computed, and an approximate value is obtained from the |CIPSI| +selection. The calculation is faster, but the extrapolated |FCI| value is +less accurate. This way of running the code should be used when the only +goal is to generate a wave function, as for using |CIPSI| wave functions as +trial wave functions of |QMC| calculations for example. + + +The :command:`PT2` program reads the wave function of the |EZFIO| database +and computes the energy and the |PT2| contribution. + + +State-averaging +--------------- + +Extrapolated |FCI| energy +------------------------- + +An estimate of the |FCI| energy is computed by extrapolating + +.. math:: + + E=E_\text{FCI} - \alpha\, E_\text{PT2} + +This extrapolation is done for all the requested states, and excitation +energies are printed as energy differences between the extrapolated +energies of the excited states and the extrapolated energy of the ground +state. + +The extrapolations are given considering the 2 last points, the 3 last points, ..., +the 7 last points. The extrapolated value should be chosen such that the extrpolated +value is stable with the number of points. + diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f new file mode 100644 index 00000000..f2183466 --- /dev/null +++ b/src/cipsi/cipsi.irp.f @@ -0,0 +1,156 @@ +subroutine run_cipsi + implicit none + BEGIN_DOC +! Selected Full Configuration Interaction with deterministic selection and +! stochastic PT2. + END_DOC + integer :: i,j,k + double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:) + integer :: n_det_before, to_select + + double precision :: rss + double precision, external :: memory_of_double + rss = memory_of_double(N_states)*4.d0 + call check_mem(rss,irp_here) + + allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states)) + + double precision :: hf_energy_ref + logical :: has + double precision :: relative_error + + PROVIDE H_apply_buffer_allocated + + relative_error=PT2_relative_error + + pt2 = -huge(1.e0) + rpt2 = -huge(1.e0) + norm = 0.d0 + variance = 0.d0 + + if (s2_eig) then + call make_s2_eigenfunction + endif + call diagonalize_CI + call save_wavefunction + + call ezfio_has_hartree_fock_energy(has) + if (has) then + call ezfio_get_hartree_fock_energy(hf_energy_ref) + else + hf_energy_ref = ref_bitmask_energy + endif + + if (N_det > N_det_max) then + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + N_det = N_det_max + soft_touch N_det psi_det psi_coef + if (s2_eig) then + call make_s2_eigenfunction + endif + call diagonalize_CI + call save_wavefunction + endif + + n_det_before = 0 + + double precision :: correlation_energy_ratio + double precision :: threshold_generators_save + threshold_generators_save = threshold_generators + double precision :: error(N_states) + logical, external :: qp_stop + + correlation_energy_ratio = 0.d0 + + do while ( & + (N_det < N_det_max) .and. & + (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & + (correlation_energy_ratio <= correlation_energy_ratio_max) & + ) + write(*,'(A)') '--------------------------------------------------------------------------------' + + + if (do_pt2) then + pt2 = 0.d0 + variance = 0.d0 + norm = 0.d0 + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & + norm, 0) ! Stochastic PT2 + threshold_generators = threshold_generators_save + SOFT_TOUCH threshold_generators + endif + + + correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / & + (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref) + correlation_energy_ratio = min(1.d0,correlation_energy_ratio) + + call save_energy(psi_energy_with_nucl_rep, pt2) + call write_double(6,correlation_energy_ratio, 'Correlation ratio') + call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo + + call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) + call print_extrapolated_energy() + N_iter += 1 + + if (qp_stop()) exit + + n_det_before = N_det + to_select = N_det + to_select = max(N_states_diag, to_select) +! to_select = min(to_select, N_det_max-n_det_before) + call ZMQ_selection(to_select, pt2, variance, norm) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + call diagonalize_CI + call save_wavefunction + rpt2(:) = 0.d0 + call save_energy(psi_energy_with_nucl_rep, rpt2) + if (qp_stop()) exit + enddo + + if (.not.qp_stop()) then + if (N_det < N_det_max) then + call diagonalize_CI + call save_wavefunction + rpt2(:) = 0.d0 + call save_energy(psi_energy_with_nucl_rep, rpt2) + endif + + if (do_pt2) then + pt2 = 0.d0 + variance = 0.d0 + norm = 0.d0 + threshold_generators = 1d0 + SOFT_TOUCH threshold_generators + call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, & + norm,0) ! Stochastic PT2 + SOFT_TOUCH threshold_generators + call save_energy(psi_energy_with_nucl_rep, pt2) + endif + print *, 'N_det = ', N_det + print *, 'N_sop = ', N_occ_pattern + print *, 'N_states = ', N_states + print*, 'correlation_ratio = ', correlation_energy_ratio + + + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo + + call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) + call print_extrapolated_energy() + endif + +end diff --git a/src/cipsi/energy.irp.f b/src/cipsi/energy.irp.f new file mode 100644 index 00000000..b7ba42bb --- /dev/null +++ b/src/cipsi/energy.irp.f @@ -0,0 +1,33 @@ +BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ] + implicit none + BEGIN_DOC + ! If true, initialize pt2_E0_denominator + END_DOC + initialize_pt2_E0_denominator = .True. +END_PROVIDER + +BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] + implicit none + BEGIN_DOC + ! E0 in the denominator of the PT2 + END_DOC + if (initialize_pt2_E0_denominator) then + if (h0_type == "EN") then + pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) + else if (h0_type == "Barycentric") then + pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) + else if (h0_type == "Variance") then + pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion + else if (h0_type == "SOP") then + pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) + else + print *, h0_type, ' not implemented' + stop + endif + call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') + else + pt2_E0_denominator = -huge(1.d0) + endif +END_PROVIDER + + diff --git a/src/cipsi/environment.irp.f b/src/cipsi/environment.irp.f new file mode 100644 index 00000000..5c0e0820 --- /dev/null +++ b/src/cipsi/environment.irp.f @@ -0,0 +1,14 @@ +BEGIN_PROVIDER [ integer, nthreads_pt2 ] + implicit none + BEGIN_DOC + ! Number of threads for Davidson + END_DOC + nthreads_pt2 = nproc + character*(32) :: env + call getenv('QP_NTHREADS_PT2',env) + if (trim(env) /= '') then + read(env,*) nthreads_pt2 + call write_int(6,nthreads_pt2,'Target number of threads for PT2') + endif +END_PROVIDER + diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f new file mode 100644 index 00000000..5ebe46bb --- /dev/null +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -0,0 +1,752 @@ +BEGIN_PROVIDER [ integer, pt2_stoch_istate ] + implicit none + BEGIN_DOC + ! State for stochatsic PT2 + END_DOC + pt2_stoch_istate = 1 +END_PROVIDER + + BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] +&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ] + implicit none + logical, external :: testTeethBuilding + integer :: i + integer :: e + e = elec_num - n_core_orb * 2 + pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/4) + do i=1,N_det_generators + pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))) + enddo +END_PROVIDER + + BEGIN_PROVIDER [ integer, pt2_N_teeth ] +&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ] + implicit none + logical, external :: testTeethBuilding + + if(N_det_generators < 1024) then + pt2_minDetInFirstTeeth = 1 + pt2_N_teeth = 1 + else + pt2_minDetInFirstTeeth = min(5, N_det_generators) + do pt2_N_teeth=100,2,-1 + if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit + end do + end if + call write_int(6,pt2_N_teeth,'Number of comb teeth') +END_PROVIDER + + +logical function testTeethBuilding(minF, N) + implicit none + integer, intent(in) :: minF, N + integer :: n0, i + double precision :: u0, Wt, r + + double precision, allocatable :: tilde_w(:), tilde_cW(:) + integer, external :: dress_find_sample + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + + rss = memory_of_double(2*N_det_generators+1) + call check_mem(rss,irp_here) + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + do i=1,N_det_generators + tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + + n0 = 0 + testTeethBuilding = .false. + do + u0 = tilde_cW(n0) + r = tilde_cW(n0 + minF) + Wt = (1d0 - u0) / dble(N) + if (dabs(Wt) <= 1.d-3) then + return + endif + if(Wt >= r - u0) then + testTeethBuilding = .true. + return + end if + n0 += 1 + if(N_det_generators - n0 < minF * N) then + return + end if + end do + stop "exited testTeethBuilding" +end function + + + +subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) + use f77_zmq + use selection_types + + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + integer, intent(in) :: N_in + integer, external :: omp_get_thread_num + double precision, intent(in) :: relative_error, E(N_states) + double precision, intent(out) :: pt2(N_states),error(N_states) + double precision, intent(out) :: variance(N_states),norm(N_states) + + + integer :: i, N + + double precision, external :: omp_get_wtime + double precision :: state_average_weight_save(N_states), w(N_states,4) + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + type(selection_buffer) :: b + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted + + + if (N_det < max(10,N_states)) then + pt2=0.d0 + variance=0.d0 + norm=0.d0 + call ZMQ_selection(N_in, pt2, variance, norm) + error(:) = 0.d0 + else + + N = max(N_in,1) * N_states + state_average_weight_save(:) = state_average_weight(:) + call create_selection_buffer(N, N*2, b) + ASSERT (associated(b%det)) + ASSERT (associated(b%val)) + + do pt2_stoch_istate=1,N_states + state_average_weight(:) = 0.d0 + state_average_weight(pt2_stoch_istate) = 1.d0 + TOUCH state_average_weight pt2_stoch_istate + + PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w + PROVIDE psi_selectors pt2_u pt2_J pt2_R + call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + integer, external :: zmq_put_ivector + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then + stop 'Unable to put state_average_weight on ZMQ server' + endif + if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then + stop 'Unable to put pt2_stoch_istate on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif + + + integer, external :: add_task_to_taskserver + character(300000) :: task + + integer :: j,k,ipos,ifirst + ifirst=0 + + ipos=0 + do i=1,N_det_generators + if (pt2_F(i) > 1) then + ipos += 1 + endif + enddo + call write_int(6,sum(pt2_F),'Number of tasks') + call write_int(6,ipos,'Number of fragmented tasks') + + ipos=1 + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in + ipos += 30 + if (ipos > 300000-30) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + if (ifirst == 0) then + ifirst=1 + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + endif + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + + double precision :: mem_collector, mem, rss + + call resident_memory(rss) + + mem_collector = 8.d0 * & ! bytes + ( 1.d0*pt2_n_tasks_max & ! task_id, index + + 0.635d0*N_det_generators & ! f,d + + 3.d0*N_det_generators*N_states & ! eI, vI, nI + + 3.d0*pt2_n_tasks_max*N_states & ! eI_task, vI_task, nI_task + + 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3 + + 1.d0*(N_int*2.d0*N + N) & ! selection buffer + + 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer + ) / 1024.d0**3 + + integer :: nproc_target, ii + nproc_target = nthreads_pt2 + ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2) + + do + mem = mem_collector + & ! + nproc_target * 8.d0 * & ! bytes + ( 0.5d0*pt2_n_tasks_max & ! task_id + + 64.d0*pt2_n_tasks_max & ! task + + 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm + + 1.d0*pt2_n_tasks_max & ! i_generator, subset + + 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers + + 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers + + 2.0d0*(ii) & ! preinteresting, interesting, + ! prefullinteresting, fullinteresting + + 2.0d0*(N_int*2*ii) & ! minilist, fullminilist + + 1.0d0*(N_states*mo_num*mo_num) & ! mat + ) / 1024.d0**3 + + if (nproc_target == 0) then + call check_mem(mem,irp_here) + nproc_target = 1 + exit + endif + + if (mem+rss < qp_max_mem) then + exit + endif + + nproc_target = nproc_target - 1 + + enddo + call write_int(6,nproc_target,'Number of threads for PT2') + call write_double(6,mem,'Memory (Gb)') + + call omp_set_nested(.false.) + + + print '(A)', '========== ================= =========== =============== =============== =================' + print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds ' + print '(A)', '========== ================= =========== =============== =============== =================' + + !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) & + !$OMP PRIVATE(i) + i = omp_get_thread_num() + if (i==0) then + + call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N) + pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1) + error(pt2_stoch_istate) = w(pt2_stoch_istate,2) + variance(pt2_stoch_istate) = w(pt2_stoch_istate,3) + norm(pt2_stoch_istate) = w(pt2_stoch_istate,4) + + else + call pt2_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') + + print '(A)', '========== ================= =========== =============== =============== =================' + + enddo + FREE pt2_stoch_istate + + if (N_in > 0) then + b%cur = min(N_in,b%cur) + if (s2_eig) then + call make_selection_buffer_s2(b) + else + call remove_duplicates_in_selection_buffer(b) + endif + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) + endif + call delete_selection_buffer(b) + + state_average_weight(:) = state_average_weight_save(:) + TOUCH state_average_weight + endif + do k=N_det+1,N_states + pt2(k) = 0.d0 + enddo + +end subroutine + + +subroutine pt2_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_pt2_slave(1,i,pt2_e0_denominator) +end + + +subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, & + variance, norm, b, N_) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(in) :: relative_error, E + double precision, intent(out) :: pt2(N_states), error(N_states) + double precision, intent(out) :: variance(N_states), norm(N_states) + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: N_ + + + double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:) + double precision, allocatable :: vI(:,:), vI_task(:,:), T2(:) + double precision, allocatable :: nI(:,:), nI_task(:,:), T3(:) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer, external :: zmq_delete_tasks + integer, external :: zmq_abort + integer, external :: pt2_find_sample_lr + + integer :: more, n, i, p, c, t, n_tasks, U + integer, allocatable :: task_id(:) + integer, allocatable :: index(:) + + double precision, external :: omp_get_wtime + double precision :: v, x, x2, x3, avg, avg2, avg3, eqt, E0, v0, n0 + double precision :: time, time1, time0 + + integer, allocatable :: f(:) + logical, allocatable :: d(:) + logical :: do_exit, stop_now + logical, external :: qp_stop + type(selection_buffer) :: b2 + + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + + rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2) + rss += memory_of_double(N_states*N_det_generators)*3.d0 + rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0 + rss += memory_of_double(pt2_N_teeth+1)*4.d0 + call check_mem(rss,irp_here) + + ! If an allocation is added here, the estimate of the memory should also be + ! updated in ZMQ_pt2 + allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators)) + allocate(d(N_det_generators+1)) + allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max)) + allocate(vI(N_states, N_det_generators), vI_task(N_states, pt2_n_tasks_max)) + allocate(nI(N_states, N_det_generators), nI_task(N_states, pt2_n_tasks_max)) + allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) + allocate(T2(pt2_N_teeth+1), T3(pt2_N_teeth+1)) + + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + call create_selection_buffer(N_, N_*2, b2) + + + pt2(:) = -huge(1.) + error(:) = huge(1.) + variance(:) = huge(1.) + norm(:) = 0.d0 + S(:) = 0d0 + S2(:) = 0d0 + T2(:) = 0d0 + T3(:) = 0d0 + n = 1 + t = 0 + U = 0 + eI(:,:) = 0d0 + vI(:,:) = 0d0 + nI(:,:) = 0d0 + f(:) = pt2_F(:) + d(:) = .false. + n_tasks = 0 + E0 = E + v0 = 0.d0 + n0 = 0.d0 + more = 1 + call wall_time(time0) + time1 = time0 + + do_exit = .false. + stop_now = .false. + do while (n <= N_det_generators) + if(f(pt2_J(n)) == 0) then + d(pt2_J(n)) = .true. + do while(d(U+1)) + U += 1 + end do + + ! Deterministic part + do while(t <= pt2_N_teeth) + if(U >= pt2_n_0(t+1)) then + t=t+1 + E0 = 0.d0 + v0 = 0.d0 + n0 = 0.d0 + do i=pt2_n_0(t),1,-1 + E0 += eI(pt2_stoch_istate, i) + v0 += vI(pt2_stoch_istate, i) + n0 += nI(pt2_stoch_istate, i) + end do + else + exit + end if + end do + + ! Add Stochastic part + c = pt2_R(n) + if(c > 0) then + x = 0d0 + x2 = 0d0 + x3 = 0d0 + do p=pt2_N_teeth, 1, -1 + v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) + i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1)) + x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) + x2 += vI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) + x3 += nI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) + S(p) += x + S2(p) += x*x + T2(p) += x2 + T3(p) += x3 + end do + avg = E0 + S(t) / dble(c) + avg2 = v0 + T2(t) / dble(c) + avg3 = n0 + T3(t) / dble(c) + if ((avg /= 0.d0) .or. (n == N_det_generators) ) then + do_exit = .true. + endif + if (qp_stop()) then + stop_now = .True. + endif + pt2(pt2_stoch_istate) = avg + variance(pt2_stoch_istate) = avg2 + norm(pt2_stoch_istate) = avg3 + ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) + if(c > 2) then + eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + error(pt2_stoch_istate) = eqt + if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then + time1 = time + print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, '' + if (stop_now .or. ( & + (do_exit .and. (dabs(error(pt2_stoch_istate)) / & + (1.d-20 + dabs(pt2(pt2_stoch_istate)) ) <= relative_error))) ) then + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + call sleep(10) + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Error in sending abort signal (2)' + endif + endif + endif + endif + endif + call wall_time(time) + end if + n += 1 + else if(more == 0) then + exit + else + call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2) + if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then + stop 'Unable to delete tasks' + endif + do i=1,n_tasks + eI(:, index(i)) += eI_task(:,i) + vI(:, index(i)) += vI_task(:,i) + nI(:, index(i)) += nI_task(:,i) + f(index(i)) -= 1 + end do + do i=1, b2%cur + call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i)) + if (b2%val(i) > b%mini) exit + end do + end if + end do + call delete_selection_buffer(b2) + call sort_selection_buffer(b) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end subroutine + + +integer function pt2_find_sample(v, w) + implicit none + double precision, intent(in) :: v, w(0:N_det_generators) + integer, external :: pt2_find_sample_lr + + pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators) +end function + + +integer function pt2_find_sample_lr(v, w, l_in, r_in) + implicit none + double precision, intent(in) :: v, w(0:N_det_generators) + integer, intent(in) :: l_in,r_in + integer :: i,l,r + + l=l_in + r=r_in + + do while(r-l > 1) + i = shiftr(r+l,1) + if(w(i) < v) then + l = i + else + r = i + end if + end do + i = r + do r=i+1,N_det_generators + if (w(r) /= w(i)) then + exit + endif + enddo + pt2_find_sample_lr = r-1 +end function + + +BEGIN_PROVIDER [ integer, pt2_n_tasks ] + implicit none + BEGIN_DOC + ! Number of parallel tasks for the Monte Carlo + END_DOC + pt2_n_tasks = N_det_generators +END_PROVIDER + +BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)] + implicit none + integer, allocatable :: seed(:) + integer :: m,i + call random_seed(size=m) + allocate(seed(m)) + do i=1,m + seed(i) = i + enddo + call random_seed(put=seed) + deallocate(seed) + + call RANDOM_NUMBER(pt2_u) + END_PROVIDER + + BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)] +&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)] + implicit none + integer :: N_c, N_j + integer :: U, t, i + double precision :: v + integer, external :: pt2_find_sample_lr + + logical, allocatable :: pt2_d(:) + integer :: m,l,r,k + integer :: ncache + integer, allocatable :: ii(:,:) + double precision :: dt + + ncache = min(N_det_generators,10000) + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators) + call check_mem(rss,irp_here) + + allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators)) + + pt2_R(:) = 0 + pt2_d(:) = .false. + N_c = 0 + N_j = pt2_n_0(1) + do i=1,N_j + pt2_d(i) = .true. + pt2_J(i) = i + end do + + U = 0 + do while(N_j < pt2_n_tasks) + + if (N_c+ncache > N_det_generators) then + ncache = N_det_generators - N_c + endif + + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k) + do k=1, ncache + dt = pt2_u_0 + do t=1, pt2_N_teeth + v = dt + pt2_W_T *pt2_u(N_c+k) + dt = dt + pt2_W_T + ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1)) + end do + enddo + !$OMP END PARALLEL DO + + do k=1,ncache + !ADD_COMB + N_c = N_c+1 + do t=1, pt2_N_teeth + i = ii(t,k) + if(.not. pt2_d(i)) then + N_j += 1 + pt2_J(N_j) = i + pt2_d(i) = .true. + end if + end do + + pt2_R(N_j) = N_c + + !FILL_TOOTH + do while(U < N_det_generators) + U += 1 + if(.not. pt2_d(U)) then + N_j += 1 + pt2_J(N_j) = U + pt2_d(U) = .true. + exit + end if + end do + if (N_j >= pt2_n_tasks) exit + end do + enddo + + if(N_det_generators > 1) then + pt2_R(N_det_generators-1) = 0 + pt2_R(N_det_generators) = N_c + end if + + deallocate(ii,pt2_d) + +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_W_T ] +&BEGIN_PROVIDER [ double precision, pt2_u_0 ] +&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ] + implicit none + integer :: i, t + double precision, allocatable :: tilde_w(:), tilde_cW(:) + double precision :: r, tooth_width + integer, external :: pt2_find_sample + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_double(2*N_det_generators+1) + call check_mem(rss,irp_here) + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + tilde_cW(0) = 0d0 + + do i=1,N_det_generators + tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + + pt2_n_0(1) = 0 + do + pt2_u_0 = tilde_cW(pt2_n_0(1)) + r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth) + pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth) + if(pt2_W_T >= r - pt2_u_0) then + exit + end if + pt2_n_0(1) += 1 + if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then + stop "teeth building failed" + end if + end do + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + do t=2, pt2_N_teeth + r = pt2_u_0 + pt2_W_T * dble(t-1) + pt2_n_0(t) = pt2_find_sample(r, tilde_cW) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) + do t=1, pt2_N_teeth + tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) + if (tooth_width == 0.d0) then + tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))) + endif + ASSERT(tooth_width > 0.d0) + do i=pt2_n_0(t)+1, pt2_n_0(t+1) + pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width + end do + end do + + pt2_cW(0) = 0d0 + do i=1,N_det_generators + pt2_cW(i) = pt2_cW(i-1) + pt2_w(i) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators +END_PROVIDER + + + + + diff --git a/src/cipsi/run_pt2_slave.irp.f b/src/cipsi/run_pt2_slave.irp.f new file mode 100644 index 00000000..8063a7fc --- /dev/null +++ b/src/cipsi/run_pt2_slave.irp.f @@ -0,0 +1,329 @@ + +subroutine run_pt2_slave(thread,iproc,energy) + use f77_zmq + use selection_types + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproc + integer :: rc, i + + integer :: worker_id, ctask, ltask + character*(512), allocatable :: task(:) + integer, allocatable :: task_id(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + type(selection_buffer) :: b, b2 + logical :: done, buffer_ready + + double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:) + integer :: n_tasks, k, N + integer, allocatable :: i_generator(:), subset(:) + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int(pt2_n_tasks_max)*67.d0 + rss += memory_of_double(pt2_n_tasks_max)*(N_states*3) + call check_mem(rss,irp_here) + + allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max)) + allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max)) + allocate(variance(N_states,pt2_n_tasks_max)) + allocate(norm(N_states,pt2_n_tasks_max)) + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + b%N = 0 + buffer_ready = .False. + n_tasks = 1 + + done = .False. + n_tasks = 1 + do while (.not.done) + + n_tasks = max(1,n_tasks) + n_tasks = min(pt2_n_tasks_max,n_tasks) + + integer, external :: get_tasks_from_taskserver + if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then + exit + endif + done = task_id(n_tasks) == 0 + if (done) then + n_tasks = n_tasks-1 + endif + if (n_tasks == 0) exit + + do k=1,n_tasks + read (task(k),*) subset(k), i_generator(k), N + enddo + if (b%N == 0) then + ! Only first time + call create_selection_buffer(N, N*2, b) + call create_selection_buffer(N, N*2, b2) + buffer_ready = .True. + else + ASSERT (N == b%N) + endif + + double precision :: time0, time1 + call wall_time(time0) + do k=1,n_tasks + pt2(:,k) = 0.d0 + variance(:,k) = 0.d0 + norm(:,k) = 0.d0 + b%cur = 0 +!double precision :: time2 +!call wall_time(time2) + call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k))) +!call wall_time(time1) +!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1)) + enddo + call wall_time(time1) +!print *, i_generator(1), time1-time0, n_tasks + + integer, external :: tasks_done_to_taskserver + if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then + done = .true. + endif + call sort_selection_buffer(b) + call merge_selection_buffers(b,b2) + call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks) + b%mini = b2%mini + b%cur=0 + + ! Try to adjust n_tasks around nproc/8 seconds per job + n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/8) / (time1 - time0 + 1.d0))) + end do + + integer, external :: disconnect_from_taskserver + do i=1,300 + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit + call sleep(1) + print *, 'Retry disconnect...' + end do + + call end_zmq_push_socket(zmq_socket_push,thread) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + if (buffer_ready) then + call delete_selection_buffer(b) + call delete_selection_buffer(b2) + endif +end subroutine + + +subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks) + use f77_zmq + use selection_types + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + double precision, intent(in) :: pt2(N_states,n_tasks) + double precision, intent(in) :: variance(N_states,n_tasks) + double precision, intent(in) :: norm(N_states,n_tasks) + integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks) + type(selection_buffer), intent(inout) :: b + integer :: rc + + rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 4) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 4*n_tasks) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states*n_tasks, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 8*N_states*n_tasks) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states*n_tasks, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 8*N_states*n_tasks) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states*n_tasks, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 8*N_states*n_tasks) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 4*n_tasks) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 4) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, b%val, 8*b%cur, ZMQ_SNDMORE) + if (rc == -1) then + return + else if(rc /= 8*b%cur) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, b%det, bit_kind*N_int*2*b%cur, 0) + if (rc == -1) then + return + else if(rc /= N_int*2*8*b%cur) then + stop 'push' + endif + + +! Activate is zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) + if (rc == -1) then + return + else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then + print *, irp_here//': error in receiving ok' + stop -1 + endif +IRP_ENDIF + +end subroutine + + +subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b) + use f77_zmq + use selection_types + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(inout) :: pt2(N_states,*) + double precision, intent(inout) :: variance(N_states,*) + double precision, intent(inout) :: norm(N_states,*) + type(selection_buffer), intent(inout) :: b + integer, intent(out) :: index(*) + integer, intent(out) :: n_tasks, task_id(*) + integer :: rc, rn, i + + rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 8*N_states*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 8*N_states*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 8*N_states*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, b%val, 8*b%cur, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 8*b%cur) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, b%det, bit_kind*N_int*2*b%cur, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= N_int*2*8*b%cur) then + stop 'pull' + endif + + +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if (rc /= 2) then + print *, irp_here//': error in sending ok' + stop -1 + endif +IRP_ENDIF + +end subroutine + diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f new file mode 100644 index 00000000..04bb99ef --- /dev/null +++ b/src/cipsi/run_selection_slave.irp.f @@ -0,0 +1,256 @@ +subroutine run_selection_slave(thread,iproc,energy) + use f77_zmq + use selection_types + implicit none + + double precision, intent(in) :: energy(N_states) + integer, intent(in) :: thread, iproc + integer :: rc, i + + integer :: worker_id, task_id(1), ctask, ltask + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + type(selection_buffer) :: buf, buf2 + logical :: done, buffer_ready + double precision :: pt2(N_states) + double precision :: variance(N_states) + double precision :: norm(N_states) + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F + PROVIDE psi_selectors_coef_transp psi_det_sorted + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + buf%N = 0 + buffer_ready = .False. + ctask = 1 + pt2(:) = 0d0 + variance(:) = 0d0 + norm(:) = 0.d0 + + do + integer, external :: get_task_from_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then + exit + endif + done = task_id(ctask) == 0 + if (done) then + ctask = ctask - 1 + else + integer :: i_generator, N, subset + read(task,*) subset, i_generator, N + if(buf%N == 0) then + ! Only first time + call create_selection_buffer(N, N*2, buf) + call create_selection_buffer(N, N*2, buf2) + buffer_ready = .True. + else + ASSERT (N == buf%N) + end if + call select_connected(i_generator,energy,pt2,variance,norm,buf,subset,pt2_F(i_generator)) + endif + + integer, external :: task_done_to_taskserver + + if(done .or. ctask == size(task_id)) then + do i=1, ctask + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then + call sleep(1) + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then + ctask = 0 + done = .true. + exit + endif + endif + end do + if(ctask > 0) then + call sort_selection_buffer(buf) + call merge_selection_buffers(buf,buf2) + call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask) + buf%mini = buf2%mini + pt2(:) = 0d0 + variance(:) = 0d0 + norm(:) = 0d0 + buf%cur = 0 + end if + ctask = 0 + end if + + if(done) exit + ctask = ctask + 1 + end do + + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + if (buffer_ready) then + call delete_selection_buffer(buf) + call delete_selection_buffer(buf2) + endif +end subroutine + + +subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask) + use f77_zmq + use selection_types + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + double precision, intent(in) :: pt2(N_states) + double precision, intent(in) :: variance(N_states) + double precision, intent(in) :: norm(N_states) + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: ntask, task_id(*) + integer :: rc + + rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE) + if(rc /= 4) then + print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)' + endif + + if (b%cur > 0) then + + rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE) + if(rc /= 8*N_states) then + print *, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE) + if(rc /= 8*N_states) then + print *, 'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE) + if(rc /= 8*N_states) then + print *, 'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE) + if(rc /= 8*b%cur) then + print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE) + if(rc /= bit_kind*N_int*2*b%cur) then + print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)' + endif + + endif + + rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE) + if(rc /= 4) then + print *, 'f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0) + if(rc /= 4*ntask) then + print *, 'f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)' + endif + +! Activate is zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) + if ((rc /= 2).and.(ok(1:2) /= 'ok')) then + print *, irp_here//': error in receiving ok' + stop -1 + endif +IRP_ENDIF + +end subroutine + + +subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask) + use f77_zmq + use selection_types + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(inout) :: pt2(N_states) + double precision, intent(inout) :: variance(N_states) + double precision, intent(inout) :: norm(N_states) + double precision, intent(out) :: val(*) + integer(bit_kind), intent(out) :: det(N_int, 2, *) + integer, intent(out) :: N, ntask, task_id(*) + integer :: rc, rn, i + + rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) + if(rc /= 4) then + print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)' + endif + + if (N>0) then + rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0) + if(rc /= 8*N_states) then + print *, 'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0) + if(rc /= 8*N_states) then + print *, 'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0) + if(rc /= 8*N_states) then + print *, 'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0) + if(rc /= 8*N) then + print *, 'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0) + if(rc /= bit_kind*N_int*2*N) then + print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)' + endif + else + pt2(:) = 0.d0 + endif + + rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0) + if(rc /= 4) then + print *, 'f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0) + if(rc /= 4*ntask) then + print *, 'f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)' + endif + +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc /= 2) then + print *, irp_here//': error in sending ok' + stop -1 + endif +IRP_ENDIF +end subroutine + + + diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f new file mode 100644 index 00000000..1e91019f --- /dev/null +++ b/src/cipsi/selection.irp.f @@ -0,0 +1,1282 @@ +use bitmasks + +BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights used in the selection criterion + END_DOC + selection_weight(1:N_states) = c0_weight(1:N_states) +END_PROVIDER + + +subroutine get_mask_phase(det1, pm, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint,2) + integer(bit_kind), intent(out) :: pm(Nint,2) + integer(bit_kind) :: tmp1, tmp2 + integer :: i + pm(1:Nint,1:2) = det1(1:Nint,1:2) + tmp1 = 0_8 + tmp2 = 0_8 + do i=1,Nint + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32)) + pm(i,1) = ieor(pm(i,1), tmp1) + pm(i,2) = ieor(pm(i,2), tmp2) + if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1) + if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2) + end do + +end subroutine + + +subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset) + use bitmasks + use selection_types + implicit none + integer, intent(in) :: i_generator, subset, csubset + type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) + double precision, intent(inout) :: variance(N_states) + double precision, intent(inout) :: norm(N_states) + integer :: k,l + double precision, intent(in) :: E0(N_states) + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + + double precision, allocatable :: fock_diag_tmp(:,:) + + allocate(fock_diag_tmp(2,mo_num+1)) + + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + do l=1,N_generators_bitmask + do k=1,N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) + enddo + call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset) + enddo + deallocate(fock_diag_tmp) +end subroutine + + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint) + use bitmasks + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: phasemask(Nint,2) + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + logical :: change + integer :: np + double precision, save :: res(0:1) = (/1d0, -1d0/) + + integer :: h1_int, h2_int + integer :: p1_int, p2_int + integer :: h1_bit, h2_bit + integer :: p1_bit, p2_bit + h1_int = shiftr(h1-1,bit_kind_shift)+1 + h1_bit = h1 - shiftl(h1_int-1,bit_kind_shift)-1 + + h2_int = shiftr(h2-1,bit_kind_shift)+1 + h2_bit = h2 - shiftl(h2_int-1,bit_kind_shift)-1 + + p1_int = shiftr(p1-1,bit_kind_shift)+1 + p1_bit = p1 - shiftl(p1_int-1,bit_kind_shift)-1 + + p2_int = shiftr(p2-1,bit_kind_shift)+1 + p2_bit = p2 - shiftl(p2_int-1,bit_kind_shift)-1 + + + ! Put the phasemask bits at position 0, and add them all + h1_bit = int(shiftr(phasemask(h1_int,s1),h1_bit)) + p1_bit = int(shiftr(phasemask(p1_int,s1),p1_bit)) + h2_bit = int(shiftr(phasemask(h2_int,s2),h2_bit)) + p2_bit = int(shiftr(phasemask(p2_int,s2),p2_bit)) + + np = h1_bit + p1_bit + h2_bit + p2_bit + + if(p1 < h1) np = np + 1 + if(p2 < h2) np = np + 1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1 + get_phase_bi = res(iand(np,1)) +end + + +subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset) + use bitmasks + use selection_types + implicit none + BEGIN_DOC +! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted + END_DOC + + integer, intent(in) :: i_generator, subset, csubset + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + double precision, intent(inout) :: variance(N_states) + double precision, intent(inout) :: norm(N_states) + type(selection_buffer), intent(inout) :: buf + + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,sze + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:) + integer,allocatable :: interesting(:), fullinteresting(:) + integer,allocatable :: tmp_array(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + logical, allocatable :: banned(:,:,:), bannedOrb(:,:) + + + double precision, allocatable :: mat(:,:,:) + + logical :: monoAdo, monoBdo + integer :: maskInd + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp + + ii = min(N_det,(elec_alpha_num*(mo_num-elec_alpha_num))**2) + rss = memory_of_double( & + 2*N_int*2*ii & ! minilist, fullminilist + + N_states*mo_num*mo_num & ! mat + ) + memory_of_int( & + + 2*ii & ! preinteresting, prefullinteresting, + + 2*ii & ! interesting, fullinteresting + + mo_num*mo_num/2 & ! banned + + mo_num/2 & ! bannedOrb + ) + + call check_mem(rss,irp_here) + + monoAdo = .true. + monoBdo = .true. + + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + integer :: l_a, nmax, idx + integer, allocatable :: indices(:), exc_degree(:), iorder(:) + allocate (indices(N_det), & + exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) + + k=1 + do i=1,N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & + psi_det_generators(1,1,i_generator), exc_degree(i), N_int) + enddo + + do j=1,N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,j), & + psi_det_generators(1,2,i_generator), nt, N_int) + if (nt > 2) cycle + do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1 + i = psi_bilinear_matrix_rows(l_a) + if (nt + exc_degree(i) <= 4) then + idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle + indices(k) = idx + k=k+1 + endif + enddo + enddo + + do i=1,N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,i), & + psi_det_generators(1,2,i_generator), exc_degree(i), N_int) + enddo + + do j=1,N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & + psi_det_generators(1,1,i_generator), nt, N_int) + if (nt > 1) cycle + do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1 + i = psi_bilinear_matrix_transp_columns(l_a) + if (exc_degree(i) < 3) cycle + if (nt + exc_degree(i) <= 4) then + idx = psi_det_sorted_order( & + psi_bilinear_matrix_order( & + psi_bilinear_matrix_transp_order(l_a))) + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle + indices(k) = idx + k=k+1 + endif + enddo + enddo + + deallocate(exc_degree) + nmax=k-1 + + allocate(iorder(nmax)) + do i=1,nmax + iorder(i) = i + enddo + call isort(indices,iorder,nmax) + deallocate(iorder) + + allocate(preinteresting(0:32), prefullinteresting(0:32), & + interesting(0:32), fullinteresting(0:32)) + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + + do k=1,nmax + i = indices(k) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + sze = preinteresting(0) + if (sze+1 == size(preinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = preinteresting(0:sze) + deallocate(preinteresting) + allocate(preinteresting(0:2*sze)) + preinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + preinteresting(0) = sze+1 + preinteresting(sze+1) = i + else if(nt <= 2) then + sze = prefullinteresting(0) + if (sze+1 == size(prefullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = prefullinteresting(0:sze) + deallocate(prefullinteresting) + allocate(prefullinteresting(0:2*sze)) + prefullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + prefullinteresting(0) = sze+1 + prefullinteresting(sze+1) = i + end if + end if + end do + deallocate(indices) + + allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2)) + allocate (mat(N_states, mo_num, mo_num)) + maskInd = -1 + + integer :: nb_count, maskInd_save + logical :: monoBdo_save + logical :: found + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + + found = .False. + monoBdo_save = monoBdo + maskInd_save = maskInd + do s2=s1,2 + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=N_holes(s2),ib,-1 + maskInd = maskInd + 1 + if(mod(maskInd, csubset) == (subset-1)) then + found = .True. + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + + if (.not.found) cycle + monoBdo = monoBdo_save + maskInd = maskInd_save + + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + negMask = not(pmask) + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + select case (N_int) + case (1) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,preinteresting(ii))) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,preinteresting(ii))) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + case (2) + mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted(1:2,1,preinteresting(ii))) + mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted(1:2,2,preinteresting(ii))) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + & + popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2)) + case (3) + mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted(1:3,1,preinteresting(ii))) + mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted(1:3,2,preinteresting(ii))) + nt = 0 + do j=3,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + case (4) + mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted(1:4,1,preinteresting(ii))) + mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted(1:4,2,preinteresting(ii))) + nt = 0 + do j=4,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + case default + mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii))) + mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii))) + nt = 0 + do j=N_int,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + end select + + if(nt <= 4) then + i = preinteresting(ii) + sze = interesting(0) + if (sze+1 == size(interesting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = interesting(0:sze) + deallocate(interesting) + allocate(interesting(0:2*sze)) + interesting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + interesting(0) = sze+1 + interesting(sze+1) = i + if(nt <= 2) then + sze = fullinteresting(0) + if (sze+1 == size(fullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = fullinteresting(0:sze) + deallocate(fullinteresting) + allocate(fullinteresting(0:2*sze)) + fullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + fullinteresting(0) = sze+1 + fullinteresting(sze+1) = i + end if + end if + + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + if (nt > 2) cycle + do j=N_int,2,-1 + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + if (nt > 2) exit + end do + + if(nt <= 2) then + sze = fullinteresting(0) + if (sze+1 == size(fullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = fullinteresting(0:sze) + deallocate(fullinteresting) + allocate(fullinteresting(0:2*sze)) + fullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + fullinteresting(0) = sze+1 + fullinteresting(sze+1) = i + end if + end do + + allocate (fullminilist (N_int, 2, fullinteresting(0)), & + minilist (N_int, 2, interesting(0)) ) + do i=1,fullinteresting(0) + fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i)) + enddo + + do i=1,interesting(0) + minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i)) + enddo + + do s2=s1,2 + sp = s1 + + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + monoAdo = .true. + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + banned = .false. + do j=1,mo_num + bannedOrb(j, 1) = .true. + bannedOrb(j, 2) = .true. + enddo + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + if(s1 /= s2) then + if(monoBdo) then + bannedOrb(h1,s1) = .false. + end if + if(monoAdo) then + bannedOrb(h2,s2) = .false. + monoAdo = .false. + end if + end if + + maskInd = maskInd + 1 + if(mod(maskInd, csubset) == (subset-1)) then + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + if(fullMatch) cycle + + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + deallocate(fullminilist,minilist) + enddo + enddo + deallocate(preinteresting, prefullinteresting, interesting, fullinteresting) + deallocate(banned, bannedOrb,mat) +end subroutine + + + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_num, mo_num) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num) + double precision, intent(in) :: fock_diag_tmp(mo_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + double precision, intent(inout) :: variance(N_states) + double precision, intent(inout) :: norm(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, j, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef + double precision, external :: diag_H_mat_elem_fock + double precision :: E_shift + + logical, external :: detEq + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + E_shift = 0.d0 + + if (h0_type == 'SOP') then + j = det_to_occ_pattern(i_generator) + E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j) + endif + + do p1=1,mo_num + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + + do p2=ib,mo_num + +! ----- +! /!\ Generating only single excited determinants doesn't work because a +! determinant generated by a single excitation may be doubly excited wrt +! to a determinant of the future. In that case, the determinant will be +! detected as already generated when generating in the future with a +! double excitation. +! +! if (.not.do_singles) then +! if ((h1 == p1) .or. (h2 == p2)) then +! cycle +! endif +! endif +! +! if (.not.do_doubles) then +! if ((h1 /= p1).and.(h2 /= p2)) then +! cycle +! endif +! endif +! ----- + + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + + + if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + + if (do_ddci) then + logical, external :: is_a_two_holes_two_particles + if (is_a_two_holes_two_particles(det)) then + cycle + endif + endif + + if (do_only_1h1p) then + logical, external :: is_a_1h1p + if (.not.is_a_1h1p(det)) cycle + endif + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + + sum_e_pert = 0d0 + + do istate=1,N_states + delta_E = E0(istate) - Hii + E_shift + alpha_h_psi = mat(istate, p1, p2) + val = alpha_h_psi + alpha_h_psi + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * (tmp - delta_E) + coef = e_pert / alpha_h_psi + pt2(istate) = pt2(istate) + e_pert + variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi + norm(istate) = norm(istate) + coef * coef + +! if (h0_type == "Variance") then +! sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate) +! else + sum_e_pert = sum_e_pert + e_pert * selection_weight(istate) +! endif + end do + + if(sum_e_pert <= buf%mini) then + call add_to_selection_buffer(buf, det, sum_e_pert) + end if + end do + end do +end + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + use bitmasks + implicit none + + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + integer(bit_kind) :: phasemask(N_int,2) + + PROVIDE psi_selectors_coef_transp psi_det_sorted + mat = 0d0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + if (interesting(i) < 0) then + stop 'prefetch interesting(i) and det(i)' + endif + + + mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + + if(nt > 4) cycle + + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + if (interesting(i) == i_gen) then + if(sp == 3) then + do k=1,mo_num + do j=1,mo_num + banned(j,k,2) = banned(k,j,1) + enddo + enddo + else + do k=1,mo_num + do l=k+1,mo_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + + if (interesting(i) >= i_gen) then + perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) + perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) + do j=2,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) + + call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int) + if(nt == 4) then + call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if + else + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + end if + end do + +end + + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi, mo_two_e_integral + + integer :: i, j, k, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + if(bannedOrb(puti, mi)) return + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + if(ma == 1) then + do k=1,N_states + mat(k, putj, puti) = mat(k, putj, puti) +coefs(k) * hij + enddo + else + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij + enddo + end if + end do + else + h1 = h(1,1) + h2 = h(1,2) + do j = 1,2 + putj = p(j, 2) + if(bannedOrb(putj, 2)) cycle + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + + if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle + p1 = p(turn2(i), 1) + + hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij + enddo + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + if(bannedOrb(puti,ma)) cycle + do j=i+1,4 + putj = p(j, ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij + enddo + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + if(bannedOrb(puti,ma)) cycle + putj = p(turn3(2,i), ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + do k=1,N_states + mat(k, min(puti, putj), max(puti, putj)) = mat(k, min(puti, putj), max(puti, putj)) + coefs(k) * hij + enddo + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij + enddo + end if + end if + end if +end + + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision, external :: get_phase_bi, mo_two_e_integral + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib, k + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + double precision, allocatable :: hij_cache(:,:) + double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num) + PROVIDE mo_integrals_map N_int + + allocate (lbanned(mo_num, 2)) + allocate (hij_cache(mo_num,2)) + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) + call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map) + tmp_row = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states) + endif + end do + do putj=hfix+1, mo_num + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states) + endif + end do + + if(ma == 1) then + mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num) + else + mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row = 0d0 + tmp_row2 = 0d0 + call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map) + call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map) + putj = p1 + do puti=1,mo_num + !p1 fixed + if(.not.(banned(putj,puti,bant).or.lbanned(puti,mi))) then + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + do k=1,N_states + tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k) + enddo + endif + end if + enddo + + putj = p2 + do puti=1,mo_num + if(.not.(banned(putj,puti,bant)).or.(lbanned(puti,mi))) then + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + do k=1,N_states + tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k) + enddo + endif + end if + end do + + if(mi == 1) then + mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:) + mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:) + else + mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:) + mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:) + end if + + else ! sp /= 3 + + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) + call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map) + tmp_row = 0d0 + do putj=1,hfix-1 + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:) + endif + end do + do putj=hfix+1,mo_num + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:) + endif + end do + + mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1) + mat(:, puti, puti:) = mat(:, puti,puti:) + tmp_row(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row = 0d0 + tmp_row2 = 0d0 + call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map) + call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map) + putj = p2 + do puti=1,mo_num + if(.not. banned(puti,putj,1)) then + if(lbanned(puti,ma)) cycle + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + do k=1,N_states + tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k) + enddo + endif + end if + enddo + + putj = p1 + do puti=1,mo_num + if(.not. banned(puti,putj,1)) then + if(lbanned(puti,ma)) cycle + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + do k=1,N_states + tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k) + enddo + endif + end if + end do + mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1) + mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:) + mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1) + mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:) + end if + end if + deallocate(lbanned,hij_cache) + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + p1 = p(i1,s1) + if(s1 == s2) ib = i1+1 + if(bannedOrb(p1, s1)) cycle + do i2=ib,p(0,s2) + p2 = p(i2,s2) + if(bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij + end do + end do +end + + + + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, k, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi, mo_two_e_integral + logical :: ok + + integer, parameter :: bant=1 + double precision, allocatable :: hij_cache1(:), hij_cache2(:) + allocate (hij_cache1(mo_num),hij_cache2(mo_num)) + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p2=1, mo_num + if(bannedOrb(p2,2)) cycle + call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map) + do p1=1, mo_num + if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle + if(p1 /= h1 .and. p2 /= h2) then + if (hij_cache1(p1) == 0.d0) cycle + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hij = hij_cache1(p1) * phase + else + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + if (hij == 0.d0) cycle + end if + do k=1,N_states + mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT + enddo + end do + end do + + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_num + if(bannedOrb(puti, sp)) cycle + call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map) + call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map) + do putj=puti+1, mo_num + if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle + if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then + hij = hij_cache1(putj) - hij_cache2(putj) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij + enddo + endif + else + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + if (hij /= 0.d0) then + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij + enddo + endif + end if + end do + end do + end if + + deallocate(hij_cache1,hij_cache2) +end + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_num, mo_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: i_gen, N + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + logical, intent(inout) :: banned(mo_num, mo_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) + call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end + + +subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer, intent(out) :: list(Nint*bit_kind_size) + integer, intent(out) :: n_elements + + integer :: i, ishift + integer(bit_kind) :: l + + n_elements = 0 + ishift = 2 + do i=1,Nint + l = string(i) + do while (l /= 0_bit_kind) + n_elements = n_elements+1 + list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) + l = iand(l,l-1_bit_kind) + enddo + ishift = ishift + bit_kind_size + enddo + +end + diff --git a/src/cipsi/selection_buffer.irp.f b/src/cipsi/selection_buffer.irp.f new file mode 100644 index 00000000..ce7f2d8b --- /dev/null +++ b/src/cipsi/selection_buffer.irp.f @@ -0,0 +1,406 @@ + +subroutine create_selection_buffer(N, siz_, res) + use selection_types + implicit none + + integer, intent(in) :: N, siz_ + type(selection_buffer), intent(out) :: res + + integer :: siz + siz = max(siz_,1) + + double precision :: rss + double precision, external :: memory_of_double + rss = memory_of_double(siz)*(N_int*2+1) + call check_mem(rss,irp_here) + + allocate(res%det(N_int, 2, siz), res%val(siz)) + + res%val(:) = 0d0 + res%det(:,:,:) = 0_8 + res%N = N + res%mini = 0d0 + res%cur = 0 +end subroutine + +subroutine delete_selection_buffer(b) + use selection_types + implicit none + type(selection_buffer), intent(inout) :: b + if (associated(b%det)) then + deallocate(b%det) + endif + if (associated(b%val)) then + deallocate(b%val) + endif +end + + +subroutine add_to_selection_buffer(b, det, val) + use selection_types + implicit none + + type(selection_buffer), intent(inout) :: b + integer(bit_kind), intent(in) :: det(N_int, 2) + double precision, intent(in) :: val + integer :: i + + if(b%N > 0 .and. val <= b%mini) then + b%cur += 1 + b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2) + b%val(b%cur) = val + if(b%cur == size(b%val)) then + call sort_selection_buffer(b) + end if + end if +end subroutine + +subroutine merge_selection_buffers(b1, b2) + use selection_types + implicit none + BEGIN_DOC +! Merges the selection buffers b1 and b2 into b2 + END_DOC + type(selection_buffer), intent(inout) :: b1 + type(selection_buffer), intent(inout) :: b2 + integer(bit_kind), pointer :: detmp(:,:,:) + double precision, pointer :: val(:) + integer :: i, i1, i2, k, nmwen + if (b1%cur == 0) return + do while (b1%val(b1%cur) > b2%mini) + b1%cur = b1%cur-1 + if (b1%cur == 0) then + return + endif + enddo + nmwen = min(b1%N, b1%cur+b2%cur) + double precision :: rss + double precision, external :: memory_of_double + rss = memory_of_double(size(b1%val)) + 2*N_int*memory_of_double(size(b1%det,3)) + call check_mem(rss,irp_here) + allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) ) + i1=1 + i2=1 + do i=1,nmwen + if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then + exit + else if (i1 > b1%cur) then + val(i) = b2%val(i2) + detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) + detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) + i2=i2+1 + else if (i2 > b2%cur) then + val(i) = b1%val(i1) + detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) + detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) + i1=i1+1 + else + if (b1%val(i1) <= b2%val(i2)) then + val(i) = b1%val(i1) + detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) + detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) + i1=i1+1 + else + val(i) = b2%val(i2) + detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) + detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) + i2=i2+1 + endif + endif + enddo + deallocate(b2%det, b2%val) + do i=nmwen+1,b2%N + val(i) = 0.d0 + detmp(1:N_int,1:2,i) = 0_bit_kind + enddo + b2%det => detmp + b2%val => val + b2%mini = min(b2%mini,b2%val(b2%N)) + b2%cur = nmwen +end + + +subroutine sort_selection_buffer(b) + use selection_types + implicit none + + type(selection_buffer), intent(inout) :: b + integer, allocatable :: iorder(:) + integer(bit_kind), pointer :: detmp(:,:,:) + integer :: i, nmwen + logical, external :: detEq + if (b%N == 0 .or. b%cur == 0) return + nmwen = min(b%N, b%cur) + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3)) + call check_mem(rss,irp_here) + allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3))) + do i=1,b%cur + iorder(i) = i + end do + call dsort(b%val, iorder, b%cur) + do i=1, nmwen + detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i)) + detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i)) + end do + deallocate(b%det,iorder) + b%det => detmp + b%mini = min(b%mini,b%val(b%N)) + b%cur = nmwen +end subroutine + +subroutine make_selection_buffer_s2(b) + use selection_types + type(selection_buffer), intent(inout) :: b + + integer(bit_kind), allocatable :: o(:,:,:) + double precision, allocatable :: val(:) + + integer :: n_d + integer :: i,k,sze,n_alpha,j,n + logical :: dup + + ! Sort + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: occ_pattern_search_key + integer(bit_kind), allocatable :: tmp_array(:,:,:) + logical, allocatable :: duplicate(:) + + n_d = b%cur + double precision :: rss + double precision, external :: memory_of_double + rss = (4*N_int+4)*memory_of_double(n_d) + call check_mem(rss,irp_here) + allocate(o(N_int,2,n_d), iorder(n_d), duplicate(n_d), bit_tmp(n_d), & + tmp_array(N_int,2,n_d), val(n_d) ) + + do i=1,n_d + do k=1,N_int + o(k,1,i) = ieor(b%det(k,1,i), b%det(k,2,i)) + o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i)) + enddo + iorder(i) = i + bit_tmp(i) = occ_pattern_search_key(o(1,1,i),N_int) + enddo + + deallocate(b%det) + + call i8sort(bit_tmp,iorder,n_d) + + do i=1,n_d + do k=1,N_int + tmp_array(k,1,i) = o(k,1,iorder(i)) + tmp_array(k,2,i) = o(k,2,iorder(i)) + enddo + val(i) = b%val(iorder(i)) + duplicate(i) = .False. + enddo + + ! Find duplicates + do i=1,n_d-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j+=1 + if (j>n_d) then + exit + endif + cycle + endif + dup = .True. + do k=1,N_int + if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & + .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then + dup = .False. + exit + endif + enddo + if (dup) then + val(i) = max(val(i), val(j)) + duplicate(j) = .True. + endif + j+=1 + if (j>n_d) then + exit + endif + enddo + enddo + + deallocate (b%val) + ! Copy filtered result + integer :: n_p + n_p=0 + do i=1,n_d + if (duplicate(i)) then + cycle + endif + n_p = n_p + 1 + do k=1,N_int + o(k,1,n_p) = tmp_array(k,1,i) + o(k,2,n_p) = tmp_array(k,2,i) + enddo + val(n_p) = val(i) + enddo + + ! Sort by importance + do i=1,n_p + iorder(i) = i + end do + call dsort(val,iorder,n_p) + do i=1,n_p + do k=1,N_int + tmp_array(k,1,i) = o(k,1,iorder(i)) + tmp_array(k,2,i) = o(k,2,iorder(i)) + enddo + enddo + do i=1,n_p + do k=1,N_int + o(k,1,i) = tmp_array(k,1,i) + o(k,2,i) = tmp_array(k,2,i) + enddo + enddo + + ! Create determinants + n_d = 0 + do i=1,n_p + call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int) + n_d = n_d + sze + if (n_d > b%cur) then +! if (n_d - b%cur > b%cur - n_d + sze) then +! n_d = n_d - sze +! endif + exit + endif + enddo + + rss = (4*N_int+2)*memory_of_double(n_d) + call check_mem(rss,irp_here) + allocate(b%det(N_int,2,2*n_d), b%val(2*n_d)) + k=1 + do i=1,n_p + n=n_d + call occ_pattern_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int) + call occ_pattern_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int) + do j=k,k+n-1 + b%val(j) = val(i) + enddo + k = k+n + if (k > n_d) exit + enddo + deallocate(o) + b%cur = n_d + b%N = n_d +end + + + + +subroutine remove_duplicates_in_selection_buffer(b) + use selection_types + type(selection_buffer), intent(inout) :: b + + integer(bit_kind), allocatable :: o(:,:,:) + double precision, allocatable :: val(:) + + integer :: n_d + integer :: i,k,sze,n_alpha,j,n + logical :: dup + + ! Sort + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: det_search_key + integer(bit_kind), allocatable :: tmp_array(:,:,:) + logical, allocatable :: duplicate(:) + + n_d = b%cur + logical :: found_duplicates + double precision :: rss + double precision, external :: memory_of_double + rss = (4*N_int+4)*memory_of_double(n_d) + call check_mem(rss,irp_here) + + found_duplicates = .False. + allocate(iorder(n_d), duplicate(n_d), bit_tmp(n_d), & + tmp_array(N_int,2,n_d), val(n_d) ) + + do i=1,n_d + iorder(i) = i + bit_tmp(i) = det_search_key(b%det(1,1,i),N_int) + enddo + + call i8sort(bit_tmp,iorder,n_d) + + do i=1,n_d + do k=1,N_int + tmp_array(k,1,i) = b%det(k,1,iorder(i)) + tmp_array(k,2,i) = b%det(k,2,iorder(i)) + enddo + val(i) = b%val(iorder(i)) + duplicate(i) = .False. + enddo + + ! Find duplicates + do i=1,n_d-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j+=1 + if (j>n_d) then + exit + endif + cycle + endif + dup = .True. + do k=1,N_int + if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & + .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then + dup = .False. + exit + endif + enddo + if (dup) then + duplicate(j) = .True. + found_duplicates = .True. + endif + j+=1 + if (j>n_d) then + exit + endif + enddo + enddo + + if (found_duplicates) then + + ! Copy filtered result + integer :: n_p + n_p=0 + do i=1,n_d + if (duplicate(i)) then + cycle + endif + n_p = n_p + 1 + do k=1,N_int + b%det(k,1,n_p) = tmp_array(k,1,i) + b%det(k,2,n_p) = tmp_array(k,2,i) + enddo + val(n_p) = val(i) + enddo + b%cur=n_p + b%N=n_p + + endif + +end + + + diff --git a/src/cipsi/selection_types.f90 b/src/cipsi/selection_types.f90 new file mode 100644 index 00000000..29e48524 --- /dev/null +++ b/src/cipsi/selection_types.f90 @@ -0,0 +1,9 @@ +module selection_types + type selection_buffer + integer :: N, cur + integer(8) , pointer :: det(:,:,:) + double precision, pointer :: val(:) + double precision :: mini + endtype +end module + diff --git a/src/cipsi/slave_cipsi.irp.f b/src/cipsi/slave_cipsi.irp.f new file mode 100644 index 00000000..2b64326d --- /dev/null +++ b/src/cipsi/slave_cipsi.irp.f @@ -0,0 +1,273 @@ +subroutine run_slave_cipsi + implicit none + BEGIN_DOC +! Helper program for distributed parallelism + END_DOC + + call omp_set_nested(.false.) + distributed_davidson = .False. + read_wf = .False. + SOFT_TOUCH read_wf distributed_davidson + call provide_everything + call switch_qp_run_to_master + call run_slave_main +end + +subroutine provide_everything + PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag + PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context + PROVIDE psi_det psi_coef threshold_generators state_average_weight + PROVIDE N_det_selectors pt2_stoch_istate N_det +end + +subroutine run_slave_main + use f77_zmq + + implicit none + IRP_IF MPI + include 'mpif.h' + IRP_ENDIF + + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision :: energy(N_states) + character*(64) :: states(10) + character*(64) :: old_state + integer :: rc, i, ierr + double precision :: t0, t1 + + integer, external :: zmq_get_dvector, zmq_get_N_det_generators + integer, external :: zmq_get8_dvector + integer, external :: zmq_get_ivector + integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_psi_bilinear + integer, external :: zmq_get_psi_notouch + integer, external :: zmq_get_N_states_diag + + zmq_context = f77_zmq_ctx_new () + states(1) = 'selection' + states(2) = 'davidson' + states(3) = 'pt2' + old_state = 'Waiting' + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master + PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator + PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + do + + if (mpi_master) then + call wait_for_states(states,zmq_state,size(states)) + if (zmq_state(1:64) == old_state(1:64)) then + call sleep(1) + cycle + else + old_state(1:64) = zmq_state(1:64) + endif + print *, trim(zmq_state) + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in broadcast of zmq_state' + endif + IRP_ENDIF + + if(zmq_state(1:7) == 'Stopped') then + exit + endif + + + if (zmq_state(1:9) == 'selection') then + + ! Selection + ! --------- + + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector threshold_generators') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector energy') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_generators') + IRP_ENDIF + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_selectors') + IRP_ENDIF + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector state_average_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + pt2_e0_denominator(1:N_states) = energy(1:N_states) + TOUCH pt2_e0_denominator state_average_weight threshold_generators + + if (mpi_master) then + print *, 'N_det', N_det + print *, 'N_det_generators', N_det_generators + print *, 'N_det_selectors', N_det_selectors + print *, 'pt2_e0_denominator', pt2_e0_denominator + print *, 'pt2_stoch_istate', pt2_stoch_istate + print *, 'state_average_weight', state_average_weight + endif + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + + IRP_IF MPI_DEBUG + call mpi_print('Entering OpenMP section') + IRP_ENDIF + !$OMP PARALLEL PRIVATE(i) + i = omp_get_thread_num() + call run_selection_slave(0,i,energy) + !$OMP END PARALLEL + print *, mpi_rank, ': Selection done' + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + else if (zmq_state(1:8) == 'davidson') then + + ! Davidson + ! -------- + + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_states_diag') + IRP_ENDIF + if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector energy') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle + + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + + call omp_set_nested(.True.) + call davidson_slave_tcp(0) + call omp_set_nested(.False.) + print *, mpi_rank, ': Davidson done' + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + else if (zmq_state(1:3) == 'pt2') then + + ! PT2 + ! --- + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_generators') + IRP_ENDIF + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_selectors') + IRP_ENDIF + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector threshold_generators') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector energy') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_ivector pt2_stoch_istate') + IRP_ENDIF + if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector state_average_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + pt2_e0_denominator(1:N_states) = energy(1:N_states) + SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators + if (mpi_master) then + print *, 'N_det', N_det + print *, 'N_det_generators', N_det_generators + print *, 'N_det_selectors', N_det_selectors + print *, 'pt2_e0_denominator', pt2_e0_denominator + print *, 'pt2_stoch_istate', pt2_stoch_istate + print *, 'state_average_weight', state_average_weight + endif + + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + + IRP_IF MPI_DEBUG + call mpi_print('Entering OpenMP section') + IRP_ENDIF + if (.true.) then + !$OMP PARALLEL PRIVATE(i) + i = omp_get_thread_num() + call run_pt2_slave(0,i,pt2_e0_denominator) + !$OMP END PARALLEL + endif + FREE state_average_weight + print *, mpi_rank, ': PT2 done' + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + endif + + end do + IRP_IF MPI + call MPI_finalize(ierr) + IRP_ENDIF +end + + + diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f new file mode 100644 index 00000000..9841a429 --- /dev/null +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -0,0 +1,138 @@ +subroutine run_stochastic_cipsi + implicit none + BEGIN_DOC +! Selected Full Configuration Interaction with Stochastic selection and PT2. + END_DOC + integer :: i,j,k + double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:) + integer :: to_select + logical, external :: qp_stop + + double precision :: rss + double precision, external :: memory_of_double + PROVIDE H_apply_buffer_allocated + + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + + rss = memory_of_double(N_states)*4.d0 + call check_mem(rss,irp_here) + + allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states)) + + double precision :: hf_energy_ref + logical :: has + double precision :: relative_error + + relative_error=PT2_relative_error + + pt2 = -huge(1.e0) + rpt2 = -huge(1.e0) + norm = 0.d0 + variance = 0.d0 + + if (s2_eig) then + call make_s2_eigenfunction + endif + call diagonalize_CI + call save_wavefunction + + call ezfio_has_hartree_fock_energy(has) + if (has) then + call ezfio_get_hartree_fock_energy(hf_energy_ref) + else + hf_energy_ref = ref_bitmask_energy + endif + + if (N_det > N_det_max) then + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + N_det = N_det_max + soft_touch N_det psi_det psi_coef + if (s2_eig) then + call make_s2_eigenfunction + endif + call diagonalize_CI + call save_wavefunction + endif + + double precision :: correlation_energy_ratio + double precision :: error(N_states) + + correlation_energy_ratio = 0.d0 + + do while ( & + (N_det < N_det_max) .and. & + (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & + (correlation_energy_ratio <= correlation_energy_ratio_max) & + ) + write(*,'(A)') '--------------------------------------------------------------------------------' + + + to_select = N_det + to_select = max(N_states_diag, to_select) + + pt2 = 0.d0 + variance = 0.d0 + norm = 0.d0 + call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & + norm, to_select) ! Stochastic PT2 and selection + + correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / & + (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref) + correlation_energy_ratio = min(1.d0,correlation_energy_ratio) + + call save_energy(psi_energy_with_nucl_rep, pt2) + call write_double(6,correlation_energy_ratio, 'Correlation ratio') + call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo + + call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) + call print_extrapolated_energy() + N_iter += 1 + + if (qp_stop()) exit + + ! Add selected determinants + call copy_H_apply_buffer_to_wf() + call save_wavefunction + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + call diagonalize_CI + call save_wavefunction + rpt2(:) = 0.d0 + call save_energy(psi_energy_with_nucl_rep, rpt2) + if (qp_stop()) exit + enddo + + if (.not.qp_stop()) then + if (N_det < N_det_max) then + call diagonalize_CI + call save_wavefunction + rpt2(:) = 0.d0 + call save_energy(psi_energy_with_nucl_rep, rpt2) + endif + + pt2 = 0.d0 + variance = 0.d0 + norm = 0.d0 + call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, & + norm,0) ! Stochastic PT2 + call save_energy(psi_energy_with_nucl_rep, pt2) + + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo + + call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) + call print_extrapolated_energy() + endif + +end diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f new file mode 100644 index 00000000..538085f0 --- /dev/null +++ b/src/cipsi/zmq_selection.irp.f @@ -0,0 +1,216 @@ +subroutine ZMQ_selection(N_in, pt2, variance, norm) + use f77_zmq + use selection_types + + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull + integer, intent(in) :: N_in + type(selection_buffer) :: b + integer :: i, N + integer, external :: omp_get_thread_num + double precision, intent(out) :: pt2(N_states) + double precision, intent(out) :: variance(N_states) + double precision, intent(out) :: norm(N_states) + +! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators + + N = max(N_in,1) + if (.True.) then + PROVIDE pt2_e0_denominator nproc + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order + + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection') + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then + stop 'Unable to put state_average_weight on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif + call create_selection_buffer(N, N*2, b) + endif + + integer, external :: add_task_to_taskserver + character(len=100000) :: task + integer :: j,k,ipos + ipos=1 + task = ' ' + + do i= 1, N_det_generators + do j=1,pt2_F(i) + write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N + ipos += 30 + if (ipos > 100000-30) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif + + + ASSERT (associated(b%det)) + ASSERT (associated(b%val)) + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + integer :: nproc_target + nproc_target = nproc + double precision :: mem + mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3) + call write_double(6,mem,'Estimated memory/thread (Gb)') + if (qp_max_mem > 0) then + nproc_target = max(1,int(dble(qp_max_mem)/mem)) + nproc_target = min(nproc_target,nproc) + endif + + f(:) = 1.d0 + if (.not.do_pt2) then + double precision :: f(N_states), u_dot_u + do k=1,min(N_det,N_states) + f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors) + enddo + endif + + !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm) PRIVATE(i) NUM_THREADS(nproc_target+1) + i = omp_get_thread_num() + if (i==0) then + call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm) + else + call selection_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection') + do i=N_det+1,N_states + pt2(i) = 0.d0 + variance(i) = 0.d0 + norm(i) = 0.d0 + enddo + if (N_in > 0) then + if (s2_eig) then + call make_selection_buffer_s2(b) + endif + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) + call copy_H_apply_buffer_to_wf() + call save_wavefunction + endif + call delete_selection_buffer(b) + do k=1,N_states + pt2(k) = pt2(k) * f(k) + variance(k) = variance(k) * f(k) + norm(k) = norm(k) * f(k) + enddo + +end subroutine + + +subroutine selection_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_selection_slave(1,i,pt2_e0_denominator) +end + +subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: N + double precision, intent(inout) :: pt2(N_states) + double precision, intent(inout) :: variance(N_states) + double precision, intent(inout) :: norm(N_states) + double precision :: pt2_mwen(N_states) + double precision :: variance_mwen(N_states) + double precision :: norm_mwen(N_states) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + + integer :: msg_size, rc, more + integer :: acc, i, j, robin, ntask + double precision, pointer :: val(:) + integer(bit_kind), pointer :: det(:,:,:) + integer, allocatable :: task_id(:) + type(selection_buffer) :: b2 + + + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + call create_selection_buffer(N, N*2, b2) + double precision :: rss + double precision, external :: memory_of_int + rss = memory_of_int(N_det_generators) + call check_mem(rss,irp_here) + allocate(task_id(N_det_generators)) + more = 1 + pt2(:) = 0d0 + variance(:) = 0.d0 + norm(:) = 0.d0 + pt2_mwen(:) = 0.d0 + variance_mwen(:) = 0.d0 + norm_mwen(:) = 0.d0 + do while (more == 1) + call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask) + + pt2(:) += pt2_mwen(:) + variance(:) += variance_mwen(:) + norm(:) += norm_mwen(:) + do i=1, b2%cur + call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i)) + if (b2%val(i) > b%mini) exit + end do + + do i=1, ntask + if(task_id(i) == 0) then + print *, "Error in collector" + endif + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then + stop 'Unable to delete task' + endif + end do + end do + + + call delete_selection_buffer(b2) + call sort_selection_buffer(b) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) +end subroutine + diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats new file mode 100644 index 00000000..54eefe95 --- /dev/null +++ b/src/cis/20.cis.bats @@ -0,0 +1,136 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run() { + thresh=1.e-5 + test_exe cis || skip + qp set_file $1 + qp edit --check + qp set determinants n_states 3 + qp set davidson threshold_davidson 1.e-12 + qp set mo_two_e_ints io_mo_two_e_integrals Write + qp set_frozen_core + qp run cis + energy1="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 1)" + energy2="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 2)" + energy3="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 3)" + eq $energy1 $2 $thresh + eq $energy2 $3 $thresh + eq $energy3 $4 $thresh +} + +@test "SiH2_3B1" { # 1.23281s 1.24958s + run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380 +} + +@test "HBO" { # 1.31404s 1.50611s + run hbo.ezfio -100.018582259097 -99.7127500068768 -99.6982683641297 +} + +@test "HCO" { # 1.33255s 1.32164s + run hco.ezfio -113.0940242141341 -113.0023623703527 -112.8947302999338 +} + +@test "H2O" { # 1.39318s 1.65722s + run h2o.ezfio -76.02702187043107 -75.6854407466997 -75.61967556334928 +} + +@test "H3COH" { # 1.40257s 1.54075s + run h3coh.ezfio -114.986503059639 -114.649121836046 -114.578365912794 +} + +@test "H2S" { # 1.44228s 1.61519s + run h2s.ezfio -398.694413042222 -398.447164835271 -398.412784774083 +} + + + +@test "ClF" { # 1.63289s 1.8911s + [[ -n $TRAVIS ]] && skip + run clf.ezfio -558.844257066356 -558.664418728406 -558.664418728405 +} + +@test "ClO" { # 1.65582s 2.06465s + [[ -n $TRAVIS ]] && skip + run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428 +} + +@test "SO" { # 1.9667s 2.91234s + [[ -n $TRAVIS ]] && skip + run so.ezfio -25.7502263243068 -25.5862810638724 -25.5829361589673 +} + +@test "OH" { # 2.201s 2.65573s + [[ -n $TRAVIS ]] && skip + run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313 +} + +@test "H2O2" { # 2.27079s 3.07875s + [[ -n $TRAVIS ]] && skip + run h2o2.ezfio -150.780660847001 -150.546208866263 -150.483274551717 +} + +@test "CO2" { # 2.86928s 3.47516s + [[ -n $TRAVIS ]] && skip + run co2.ezfio -187.650710886151 -187.300746249524 -187.291641359067 +} + +@test "C2H2" { # 3.00666s 5.40252s + [[ -n $TRAVIS ]] && skip + run c2h2.ezfio -12.1214401949634 -11.8824874421211 -11.8682310791620 +} + +@test "HCN" { # 4.21678s 6.53796s + [[ -n $TRAVIS ]] && skip + run hcn.ezfio -92.8871750003811 -92.6250263755063 -92.6089719143274 +} + +@test "N2H4" { # 4.81968s 7.439s + [[ -n $TRAVIS ]] && skip + run n2h4.ezfio -111.179991667947 -110.894116344878 -110.855788839735 +} + +@test "SiH3" { # 5.72801s 14.6381s + [[ -n $TRAVIS ]] && skip + run sih3.ezfio -5.45916474249436 -5.23512810272682 -5.23512806272007 +} + +@test "N2" { # 6.11313s 10.555s + [[ -n $TRAVIS ]] && skip + run n2.ezfio -108.983489785305 -108.670192549322 -108.649653940027 +} + +@test "DHNO" { # 6.42976s 12.9899s + [[ -n $TRAVIS ]] && skip + run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987 +} + +@test "CH4" { # 6.4969s 10.9157s + [[ -n $TRAVIS ]] && skip + run ch4.ezfio -40.1996180778616 -39.7936150141939 -39.7936150141734 +} + +@test "F2" { # 10.4758s 13.6221s + [[ -n $TRAVIS ]] && skip + run f2.ezfio -198.764357823385 -198.575548537096 -198.575548537096 +} + +@test "NH3" { # 14.2066s 29.6974s + [[ -n ${TRAVIS} ]] && skip + run nh3.ezfio -56.21783428981829 -55.91997684191139 -55.84753645754046 +} + +@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m + [[ -n ${TRAVIS} ]] && skip + run cu_nh3_4_2plus.ezfio -1862.97958709248 -1862.92454796197 -1862.91130872182 +} + +@test "SO2" { # 32.092s 1.47785m + [[ -n ${TRAVIS} ]] && skip + run so2.ezfio -41.5580019075645 -41.38232986913486 -41.35512503680323 +} + + + diff --git a/src/cis/EZFIO.cfg b/src/cis/EZFIO.cfg new file mode 100644 index 00000000..7e0eeb03 --- /dev/null +++ b/src/cis/EZFIO.cfg @@ -0,0 +1,8 @@ +[energy] +type: double precision +doc: Variational |CIS| energy +interface: ezfio +size: (determinants.n_states) + + + diff --git a/src/cis/NEED b/src/cis/NEED new file mode 100644 index 00000000..d9ad3efc --- /dev/null +++ b/src/cis/NEED @@ -0,0 +1,3 @@ +selectors_full +single_ref_method +davidson_undressed diff --git a/src/cis/README.rst b/src/cis/README.rst new file mode 100644 index 00000000..b1e3e2e1 --- /dev/null +++ b/src/cis/README.rst @@ -0,0 +1,40 @@ +=== +cis +=== + +This module contains a CIS program. + +The user point of view +---------------------- + +The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it. +This program can be very useful to : + +* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization. + +* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program. + + +The main keywords/options to be used are: + +* :option:`determinants n_states` : number of states to consider for the |CIS| calculation + +* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2` + +* :option:`determinants expected_s2` : desired value of :math:`S^2` + + + + +The programmer point of view +---------------------------- + +This module have been built by setting the following rules: + +* The only generator determinant is the Hartree-Fock (single-reference method) +* All generated singly excited determinants are included in the wave function (no perturbative + selection) + +These rules are set in the ``H_apply.irp.f`` file. + + diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f new file mode 100644 index 00000000..6ab2e7e9 --- /dev/null +++ b/src/cis/cis.irp.f @@ -0,0 +1,83 @@ +program cis + implicit none + BEGIN_DOC + ! + ! Configuration Interaction with Single excitations. + ! + ! This program takes a reference Slater determinant of ROHF-like + ! occupancy, and performs all single excitations on top of it. + ! Disregarding spatial symmetry, it computes the `n_states` lowest + ! eigenstates of that CI matrix. (see :option:`determinants n_states`) + ! + ! This program can be useful in many cases: + ! + ! + ! Ground state calculation + ! ------------------------ + ! + ! To be sure to have the lowest |SCF| solution, perform an :ref:`scf` + ! (see the :ref:`hartree_fock` module), then a :ref:`cis`, save + ! the natural orbitals (see :ref:`save_natorb`) and re-run an + ! :ref:`scf` optimization from this |MO| guess. + ! + ! + ! Excited states calculations + ! --------------------------- + ! + ! The lowest excited states are much likely to be dominated by + ! single-excitations. Therefore, running a :ref:`cis` will save + ! the `n_states` lowest states within the |CIS| space in the |EZFIO| + ! directory, which can afterwards be used as guess wave functions for + ! a further multi-state |FCI| calculation if :option:`determinants read_wf` + ! is set to |true| before running the :ref:`fci` + ! executable. + ! + ! + ! If :option:`determinants s2_eig` is set to |true|, the |CIS| + ! will only retain states having the expected |S^2| value (see + ! :option:`determinants expected_s2`). Otherwise, the |CIS| will take + ! the lowest :option:`determinants n_states`, whatever multiplicity + ! they are. + ! + ! .. note:: + ! + ! To discard some orbitals, use the :ref:`qp_set_mo_class` + ! command to specify: + ! + ! * *core* orbitals which will be always doubly occupied + ! + ! * *act* orbitals where an electron can be either excited from or to + ! + ! * *del* orbitals which will be never occupied + ! + END_DOC + read_wf = .False. + SOFT_TOUCH read_wf + call run +end + +subroutine run + implicit none + integer :: i + + call H_apply_cis + print *, 'N_det = ', N_det + print*,'******************************' + print *, 'Energies of the states:' + do i = 1,N_states + print *, i, CI_energy(i) + enddo + if (N_states > 1) then + print*,'******************************' + print*,'Excitation energies ' + do i = 2, N_states + print*, i ,CI_energy(i) - CI_energy(1) + enddo + endif + + call ezfio_set_cis_energy(CI_energy) + psi_coef = ci_eigenvectors + SOFT_TOUCH psi_coef + call save_wavefunction + +end diff --git a/src/cis/h_apply.irp.f b/src/cis/h_apply.irp.f new file mode 100644 index 00000000..2505123d --- /dev/null +++ b/src/cis/h_apply.irp.f @@ -0,0 +1,9 @@ +! Generates subroutine H_apply_cis +! -------------------------------- + +BEGIN_SHELL [ /usr/bin/env python2 ] +from generate_h_apply import H_apply +H = H_apply("cis",do_double_exc=False) +print H +END_SHELL + diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats new file mode 100644 index 00000000..5c9ac996 --- /dev/null +++ b/src/cisd/30.cisd.bats @@ -0,0 +1,170 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run() { + thresh=1.e-5 + test_exe cisd || skip + qp edit --check + qp set determinants n_states 2 + qp set davidson threshold_davidson 1.e-12 + qp set davidson n_states_diag 24 + qp run cisd + energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)" + energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)" + eq $energy1 $1 $thresh + eq $energy2 $2 $thresh +} + + +@test "SiH2_3B1" { # 1.53842s 3.53856s + qp set_file sih2_3b1.ezfio + run -290.015949171697 -289.805036176618 +} + +@test "HBO" { # 4.42968s 19.6099s + qp set_file hbo.ezfio + run -100.2019254455993 -99.79484127741013 +} + +@test "HCO" { # 6.6077s 28.6801s + qp set_file hco.ezfio + run -113.288687359997 -113.122945162967 +} + +@test "H2O" { # 7.0651s 30.6642s + qp set_file h2o.ezfio + run -76.22975602077072 -75.80609108747208 +} + + + + + +@test "H2S" { # 7.42152s 32.5461s + [[ -n $TRAVIS ]] && skip + qp set_file h2s.ezfio + run -398.853701416768 -398.519020035337 +} + +@test "N2H4" { # 15.8394s 1.27651m + [[ -n $TRAVIS ]] && skip + qp set_file n2h4.ezfio + qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]" + run -111.366247464687 -110.990795989548 +} + +@test "H2O2" { # 16.3164s 1.46453m + [[ -n $TRAVIS ]] && skip + qp set_file h2o2.ezfio + qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" + run -151.003775695363 -150.650247854914 +} + +@test "OH" { # 18.2159s 1.28453m + [[ -n $TRAVIS ]] && skip + qp set_file oh.ezfio + run -75.6087472926588 -75.5370393736601 +} + +@test "CH4" { # 19.821s 1.38648m + [[ -n $TRAVIS ]] && skip + qp set_file ch4.ezfio + qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" + run -40.2403962667047 -39.8433221754964 +} + +@test "SiH3" { # 20.2202s 1.38648m + [[ -n $TRAVIS ]] && skip + qp set_file sih3.ezfio + run -5.57096611856522 -5.30950347928823 +} + +@test "NH3" { # 20.6771s 1.23448m + [[ -n $TRAVIS ]] && skip + qp set_file nh3.ezfio + qp set_mo_class --core="[1-4]" --act="[5-72]" + run -56.2447484835843 -55.9521689975716 +} + +@test "DHNO" { # 24.7077s 1.46487m + [[ -n $TRAVIS ]] && skip + qp set_file dhno.ezfio + qp set_mo_class --core="[1-7]" --act="[8-64]" + run -130.458814562403 -130.356308303681 +} + +@test "H3COH" { # 24.7248s 1.85043m + [[ -n $TRAVIS ]] && skip + qp set_file h3coh.ezfio + run -115.204958752377 -114.755913828245 +} + +@test "[Cu(NH3)4]2+" { # 29.9956s 2.15761m + [[ -n $TRAVIS ]] && skip + qp set_file cu_nh3_4_2plus.ezfio + qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" + run -1862.98611018932 -1862.68751252590 +} + +@test "ClF" { # 30.3225s + [[ -n $TRAVIS ]] && skip + qp set_file clf.ezfio + run -559.162476603880 -558.792395927088 +} + +@test "C2H2" { # 35.3324s + [[ -n $TRAVIS ]] && skip + qp set_file c2h2.ezfio + qp set_mo_class --act="[1-30]" --del="[31-36]" + run -12.3566731164213 -11.9495394759914 +} + +@test "ClO" { # 37.6949s + [[ -n $TRAVIS ]] && skip + qp set_file clo.ezfio + run -534.5404021326773 -534.3818725793897 +} + +@test "F2" { # 45.2078s + [[ -n $TRAVIS ]] && skip + qp set_file f2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]" + run -199.056829527539 -198.731828008346 +} + +@test "SO2" { # 47.6922s + [[ -n $TRAVIS ]] && skip + qp set_file so2.ezfio + qp set_mo_class --core="[1-8]" --act="[9-87]" + run -41.5746738710350 -41.3800467740750 +} + +@test "SO" { # 51.2476s + [[ -n $TRAVIS ]] && skip + qp set_file so.ezfio + run -26.0131812819785 -25.7053111980226 +} + +@test "CO2" { # 95.3736s + [[ -n $TRAVIS ]] && skip + qp set_file co2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" + run -187.959378390998 -187.432502050556 +} + +@test "N2" { # 133.1814 + [[ -n $TRAVIS ]] && skip + qp set_file n2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" + run -109.275693633982 -108.757794570948 +} + +@test "HCN" { # 133.8696s + [[ -n $TRAVIS ]] && skip + qp set_file hcn.ezfio + qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" + run -93.0776334511721 -92.6684633795506 +} + diff --git a/src/cisd/EZFIO.cfg b/src/cisd/EZFIO.cfg new file mode 100644 index 00000000..4565d2df --- /dev/null +++ b/src/cisd/EZFIO.cfg @@ -0,0 +1,7 @@ +[energy] +type: double precision +doc: Variational |CISD| energy +interface: ezfio +size: (determinants.n_states) + + diff --git a/src/cisd/NEED b/src/cisd/NEED new file mode 100644 index 00000000..d9ad3efc --- /dev/null +++ b/src/cisd/NEED @@ -0,0 +1,3 @@ +selectors_full +single_ref_method +davidson_undressed diff --git a/src/cisd/README.rst b/src/cisd/README.rst new file mode 100644 index 00000000..438537e2 --- /dev/null +++ b/src/cisd/README.rst @@ -0,0 +1,38 @@ +==== +cisd +==== + +This module contains a CI of single and double excitations. + +The user point of view +---------------------- + +The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it. +This program can be very useful to : + +* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization. + +* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program. + + +The main keywords/options to be used are: + +* :option:`determinants n_states` : number of states to consider for the |cisd| calculation + +* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2` + +* :option:`determinants expected_s2` : desired value of :math:`S^2` + +The programmer point of view +---------------------------- + +This module have been built by setting the following rules: + + +* The only generator determinant is the Hartree-Fock (single-reference method) +* All generated determinants are included in the wave function (no perturbative + selection) + +These rules are set in the ``H_apply.irp.f`` file. + + diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f new file mode 100644 index 00000000..79f312d5 --- /dev/null +++ b/src/cisd/cisd.irp.f @@ -0,0 +1,74 @@ +program cisd + implicit none + BEGIN_DOC +! Configuration Interaction with Single and Double excitations. +! + ! This program takes a reference Slater determinant of ROHF-like occupancy, + ! + ! and performs all single and double excitations on top of it, disregarding + ! spatial symmetry and compute the "n_states" lowest eigenstates of that CI + ! matrix (see :option:`determinants n_states`). + ! + ! This program can be useful in many cases: + ! + ! * GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural + ! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf + ! solution, + ! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural + ! orbitals as a guess for the :c:func:`scf`. + ! + ! + ! + ! * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to + ! be dominanted by single- or double-excitations. + ! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within + ! the CISD space + ! in the EZFIO folder, which can afterward be used as guess wave functions + ! for a further multi-state fci calculation if you specify "read_wf" = True + ! before running the fci executable (see :option:`determinants read_wf`). + ! Also, if you specify "s2_eig" = True, the cisd will only retain states + ! having the good value :math:`S^2` value + ! (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). + ! If "s2_eig" = False, it will take the lowest n_states, whatever + ! multiplicity they are. + ! + ! + ! + ! Note: if you would like to discard some orbitals, use + ! :ref:`qp_set_mo_class` to specify: + ! + ! * "core" orbitals which will be always doubly occupied + ! + ! * "act" orbitals where an electron can be either excited from or to + ! + ! * "del" orbitals which will be never occupied + END_DOC + read_wf = .False. + SOFT_TOUCH read_wf + call run +end + +subroutine run + implicit none + integer :: i + + call H_apply_cisd + print *, 'N_det = ', N_det + print*,'******************************' + print *, 'Energies of the states:' + do i = 1,N_states + print *, i, CI_energy(i) + enddo + if (N_states > 1) then + print*,'******************************' + print*,'Excitation energies ' + do i = 2, N_states + print*, i ,CI_energy(i) - CI_energy(1) + enddo + endif + psi_coef = ci_eigenvectors + SOFT_TOUCH psi_coef + call save_wavefunction + call ezfio_set_cisd_energy(CI_energy) + +end diff --git a/src/cisd/h_apply.irp.f b/src/cisd/h_apply.irp.f new file mode 100644 index 00000000..1c864607 --- /dev/null +++ b/src/cisd/h_apply.irp.f @@ -0,0 +1,9 @@ +! Generates subroutine H_apply_cisd +! ---------------------------------- + +BEGIN_SHELL [ /usr/bin/env python2 ] +from generate_h_apply import H_apply +H = H_apply("cisd",do_double_exc=True) +print H +END_SHELL + diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg new file mode 100644 index 00000000..f5d68a32 --- /dev/null +++ b/src/davidson/EZFIO.cfg @@ -0,0 +1,42 @@ +[threshold_davidson] +type: Threshold +doc: Thresholds of Davidson's algorithm +interface: ezfio,provider,ocaml +default: 1.e-10 + +[n_states_diag] +type: States_number +doc: Number of states to consider during the Davdison diagonalization +default: 4 +interface: ezfio,ocaml + +[davidson_sze_max] +type: Strictly_positive_int +doc: Number of micro-iterations before re-contracting +default: 8 +interface: ezfio,provider,ocaml + +[state_following] +type: logical +doc: If |true|, the states are re-ordered to match the input states +default: False +interface: ezfio,provider,ocaml + +[disk_based_davidson] +type: logical +doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available +default: True +interface: ezfio,provider,ocaml + +[distributed_davidson] +type: logical +doc: If |true|, use the distributed algorithm +default: True +interface: ezfio,provider,ocaml + +[only_expected_s2] +type: logical +doc: If |true|, use filter out all vectors with bad |S^2| values +default: True +interface: ezfio,provider,ocaml + diff --git a/src/davidson/NEED b/src/davidson/NEED new file mode 100644 index 00000000..d3d4d2c7 --- /dev/null +++ b/src/davidson/NEED @@ -0,0 +1 @@ +determinants diff --git a/src/davidson/README.rst b/src/davidson/README.rst new file mode 100644 index 00000000..596abca0 --- /dev/null +++ b/src/davidson/README.rst @@ -0,0 +1,14 @@ +======== +davidson +======== + +Abstract module for Davidson's diagonalization. +It contains everything required for the Davidson algorithm, dressed or not. If +a dressing is used, the dressing column should be defined and the +:ref:`davidson_dressed` module should be used. If no dressing is required, +the :ref:`davidson` module should be used, and it has a default zero dressing vector. + +The important providers for that module are: + +# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. +# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`. diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f new file mode 100644 index 00000000..f3ad7552 --- /dev/null +++ b/src/davidson/davidson_parallel.irp.f @@ -0,0 +1,580 @@ +use bitmasks +use f77_zmq + + +subroutine davidson_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call davidson_run_slave(1,i) +end + + +subroutine davidson_slave_tcp(i) + implicit none + integer, intent(in) :: i + call davidson_run_slave(0,i) +end + + + +subroutine davidson_run_slave(thread,iproc) + use f77_zmq + implicit none + BEGIN_DOC +! Slave routine for Davidson's diagonalization. + END_DOC + + integer, intent(in) :: thread, iproc + + integer :: worker_id, task_id, blockb + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + integer, external :: connect_to_taskserver + integer, external :: zmq_get_N_states_diag + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer :: ierr, doexit + doexit = 0 + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call sleep(1) + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + doexit=1 + endif + endif + + IRP_IF MPI + include 'mpif.h' + integer :: sendbuf, recvbuf + sendbuf = doexit + recvbuf = doexit + call MPI_ALLREDUCE(sendbuf, recvbuf, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to reduce ' + stop -1 + endif + doexit = recvbuf + IRP_ENDIF + + if (doexit > 0) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + do + if (zmq_get_N_states_diag(zmq_to_qp_run_socket, 1) /= -1) then + exit + endif + print *, 'Waiting for N_states_diag in ', irp_here + call sleep(1) + enddo + call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id) + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + call sleep(1) + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) +end subroutine + + + +subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id) + use f77_zmq + implicit none + + integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket + integer(ZMQ_PTR),intent(in) :: zmq_socket_push + integer,intent(in) :: worker_id, N_st, sze + integer :: task_id + character*(512) :: msg + integer :: imin, imax, ishift, istep + + integer, allocatable :: psi_det_read(:,:,:) + double precision, allocatable :: v_t(:,:), s_t(:,:), u_t(:,:) + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t, s_t + + ! Get wave function (u_t) + ! ----------------------- + + integer :: rc, ni, nj + integer*8 :: rc8 + integer :: N_states_read, N_det_read, psi_det_size_read + integer :: N_det_selectors_read, N_det_generators_read + + integer, external :: zmq_get_dvector + integer, external :: zmq_get_dmatrix + + PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique + PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc + PROVIDE ref_bitmask_energy nproc + PROVIDE mpi_initialized + + allocate(u_t(N_st,N_det)) + + ! Warning : dimensions are modified for efficiency, It is OK since we get the + ! full matrix + if (size(u_t,kind=8) < 8388608_8) then + ni = size(u_t) + nj = 1 + else + ni = 8388608 + nj = int(size(u_t,kind=8)/8388608_8,4) + 1 + endif + + do while (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) + call sleep(1) + print *, irp_here, ': waiting for u_t...' + enddo + + IRP_IF MPI + include 'mpif.h' + integer :: ierr + + call broadcast_chunks_double(u_t,size(u_t,kind=8)) + + IRP_ENDIF + + ! Run tasks + ! --------- + + + allocate(v_t(N_st,N_det), s_t(N_st,N_det)) + do + integer, external :: get_task_from_taskserver + integer, external :: task_done_to_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then + exit + endif + if(task_id == 0) exit + read (msg,*) imin, imax, ishift, istep + integer :: k + do k=imin,imax + v_t(:,k) = 0.d0 + s_t(:,k) = 0.d0 + enddo + call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep) + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then + print *, irp_here, 'Unable to send task_done' + endif + call davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id) + end do + deallocate(u_t,v_t, s_t) + +end subroutine + + + +subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id) + use f77_zmq + implicit none + BEGIN_DOC +! Push the results of $H|U \rangle$ from a worker to the master. + END_DOC + + integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push + integer ,intent(in) :: task_id, imin, imax + double precision ,intent(in) :: v_t(N_states_diag,N_det) + double precision ,intent(in) :: s_t(N_states_diag,N_det) + integer :: rc, sz + integer*8 :: rc8 + + sz = (imax-imin+1)*N_states_diag + + rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE) + if(rc /= 4) stop 'davidson_push_results failed to push task_id' + + rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE) + if(rc /= 4) stop 'davidson_push_results failed to push imin' + + rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE) + if(rc /= 4) stop 'davidson_push_results failed to push imax' + + rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE) + if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt' + + rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0) + if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st' + +! Activate is zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) + if ((rc /= 2).and.(ok(1:2)/='ok')) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)' + stop -1 + endif +IRP_ENDIF + +end subroutine + + + +subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id) + use f77_zmq + implicit none + BEGIN_DOC +! Pull the results of $H|U \rangle$ on the master. + END_DOC + + integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull + integer ,intent(out) :: task_id, imin, imax + double precision ,intent(out) :: v_t(N_states_diag,N_det) + double precision ,intent(out) :: s_t(N_states_diag,N_det) + + integer :: rc, sz + integer*8 :: rc8 + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + if(rc /= 4) stop 'davidson_pull_results failed to pull task_id' + + rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0) + if(rc /= 4) stop 'davidson_pull_results failed to pull imin' + + rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0) + if(rc /= 4) stop 'davidson_pull_results failed to pull imax' + + sz = (imax-imin+1)*N_states_diag + + rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz, 0) + if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull v_t' + + rc8 = f77_zmq_recv8( zmq_socket_pull, s_t(1,imin), 8_8*sz, 0) + if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull s_t' + +! Activate if zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc /= 2) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop -1 + endif +IRP_ENDIF + +end subroutine + + + +subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st) + use f77_zmq + implicit none + BEGIN_DOC +! Routine collecting the results of the workers in Davidson's algorithm. + END_DOC + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer, intent(in) :: sze, N_st + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + + double precision ,intent(inout) :: v0(sze, N_st) + double precision ,intent(inout) :: s0(sze, N_st) + + integer :: more, task_id, imin, imax + + double precision, allocatable :: v_t(:,:), s_t(:,:) + integer :: i,j + + allocate(v_t(N_st,N_det), s_t(N_st,N_det)) + v0 = 0.d0 + s0 = 0.d0 + more = 1 + do while (more == 1) + call davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id) + do j=1,N_st + do i=imin,imax + v0(i,j) = v0(i,j) + v_t(j,i) + s0(i,j) = s0(i,j) + s_t(j,i) + enddo + enddo + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then + stop 'Unable to delete task' + endif + end do + deallocate(v_t,s_t) + +end subroutine + + + + +subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) + use omp_lib + use bitmasks + use f77_zmq + implicit none + BEGIN_DOC + ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + ! + ! n : number of determinants + ! + ! H_jj : array of $\langle j|H|j \rangle$ + ! + ! S2_jj : array of $\langle j|S^2|j \rangle$ + END_DOC + integer, intent(in) :: N_st, sze + double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) + double precision, intent(inout):: u_0(sze,N_st) + integer :: i,j,k + integer :: ithread + double precision, allocatable :: u_t(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique + PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc + PROVIDE ref_bitmask_energy nproc + PROVIDE mpi_initialized + + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson') + + integer :: N_states_diag_save + N_states_diag_save = N_states_diag + N_states_diag = N_st + if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_states_diag on ZMQ server' + endif + + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + energy = 0.d0 + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + + + ! Create tasks + ! ============ + + integer :: istep, imin, imax, ishift, ipos + integer, external :: add_task_to_taskserver + integer, parameter :: tasksize=40000 + character*(100000) :: task + istep=1 + ishift=0 + imin=1 + + + ipos=1 + do imin=1,N_det,tasksize + imax = min(N_det,imin-1+tasksize) + do ishift=0,istep-1 + write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|' + ipos = ipos+50 + if (ipos > 100000-50) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task' + endif + ipos=1 + endif + enddo + enddo + + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task' + endif + ipos=1 + endif + + allocate(u_t(N_st,N_det)) + do k=1,N_st + call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det) + enddo + + call dtranspose( & + u_0, & + size(u_0, 1), & + u_t, & + size(u_t, 1), & + N_det, N_st) + + + ASSERT (N_st == N_states_diag) + ASSERT (sze >= N_det) + + integer :: rc, ni, nj + integer*8 :: rc8 + double precision :: energy(N_st) + + integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag + integer, external :: zmq_put_dmatrix + + if (size(u_t) < 8388608) then + ni = size(u_t) + nj = 1 + else + ni = 8388608 + nj = size(u_t)/8388608 + 1 + endif + ! Warning : dimensions are modified for efficiency, It is OK since we get the + ! full matrix + if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then + stop 'Unable to put u_t on ZMQ server' + endif + + deallocate(u_t) + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + call omp_set_nested(.True.) + !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread) + ithread = omp_get_thread_num() + if (ithread == 0 ) then + call davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v_0, s_0, N_det, N_st) + else + call davidson_slave_inproc(1) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'davidson') + + !$OMP PARALLEL + !$OMP SINGLE + do k=1,N_st + !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det) + call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + !$OMP END TASK + !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det) + call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + !$OMP END TASK + !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det) + call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + !$OMP END TASK + enddo + !$OMP END SINGLE + !$OMP TASKWAIT + !$OMP END PARALLEL + + N_states_diag = N_states_diag_save + SOFT_TOUCH N_states_diag +end + + +BEGIN_PROVIDER [ integer, nthreads_davidson ] + implicit none + BEGIN_DOC + ! Number of threads for Davidson + END_DOC + nthreads_davidson = nproc + character*(32) :: env + call getenv('QP_NTHREADS_DAVIDSON',env) + if (trim(env) /= '') then + read(env,*) nthreads_davidson + call write_int(6,nthreads_davidson,'Target number of threads for ') + endif +END_PROVIDER + + +integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put N_states_diag on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + zmq_put_N_states_diag = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, 'N_states_diag' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_N_states_diag = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,N_states_diag,4,0) + if (rc /= 4) then + zmq_put_N_states_diag = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put_N_states_diag = -1 + return + endif + +end + +integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get N_states_diag from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + zmq_get_N_states_diag = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'N_states_diag' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) go to 10 + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') go to 10 + + rc = f77_zmq_recv(zmq_to_qp_run_socket,N_states_diag,4,0) + if (rc /= 4) go to 10 + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_states' + stop -1 + endif + if (zmq_get_N_states_diag == 0) then + call MPI_BCAST (N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_states' + stop -1 + endif + endif + IRP_ENDIF + TOUCH N_states_diag + + return + + ! Exception + 10 continue + zmq_get_N_states_diag = -1 + IRP_IF MPI + call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_states' + stop -1 + endif + IRP_ENDIF +end diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f new file mode 100644 index 00000000..16ab776d --- /dev/null +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -0,0 +1,615 @@ +BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ] + implicit none + BEGIN_DOC + ! Index of the dressed columns + END_DOC + integer :: i + double precision :: tmp + integer, external :: idamax + do i=1,N_states + dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1) + enddo +END_PROVIDER + +subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged) + use bitmasks + implicit none + BEGIN_DOC + ! Davidson diagonalization. + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! Initial guess vectors are not necessarily orthonormal + END_DOC + integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(inout) :: u_in(dim_in,N_st_diag) + double precision, intent(out) :: energies(N_st_diag), s2_out(N_st_diag) + integer, intent(in) :: dressing_state + logical, intent(out) :: converged + double precision, allocatable :: H_jj(:) + + double precision, external :: diag_H_mat_elem, diag_S_mat_elem + integer :: i,k + ASSERT (N_st > 0) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + PROVIDE mo_two_e_integrals_in_map + allocate(H_jj(sze)) + + H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(sze,H_jj, dets_in,Nint) & + !$OMP PRIVATE(i) + !$OMP DO SCHEDULE(static) + do i=2,sze + H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint) + enddo + !$OMP END DO + !$OMP END PARALLEL + + if (dressing_state > 0) then + do k=1,N_st + do i=1,sze + H_jj(i) += u_in(i,k) * dressing_column_h(i,k) + enddo + enddo + endif + + call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged) + deallocate (H_jj) +end + + +subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged) + use bitmasks + use mmap_module + implicit none + BEGIN_DOC + ! Davidson diagonalization with specific diagonal elements of the H matrix + ! + ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson + ! + ! S2_out : Output : s^2 + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze + ! + ! Initial guess vectors are not necessarily orthonormal + END_DOC + integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(in) :: H_jj(sze) + integer, intent(in) :: dressing_state + double precision, intent(inout) :: s2_out(N_st_diag_in) + double precision, intent(inout) :: u_in(dim_in,N_st_diag_in) + double precision, intent(out) :: energies(N_st_diag_in) + + integer :: iter, N_st_diag + integer :: i,j,k,l,m + logical, intent(inout) :: converged + + double precision, external :: u_dot_v, u_dot_u + + integer :: k_pairs, kl + + integer :: iter2, itertot + double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:) + real, allocatable :: y_s(:,:) + double precision, allocatable :: s_(:,:), s_tmp(:,:) + double precision :: diag_h_mat_elem + double precision, allocatable :: residual_norm(:) + character*(16384) :: write_buffer + double precision :: to_print(3,N_st) + double precision :: cpu, wall + integer :: shift, shift2, itermax, istate + double precision :: r1, r2, alpha + logical :: state_ok(N_st_diag_in*davidson_sze_max) + integer :: nproc_target + integer :: order(N_st_diag_in) + double precision :: cmax + double precision, allocatable :: U(:,:), overlap(:,:), S_d(:,:) + double precision, pointer :: W(:,:) + real, pointer :: S(:,:) + logical :: disk_based + double precision :: energy_shift(N_st_diag_in*davidson_sze_max) + + include 'constants.include.F' + + N_st_diag = N_st_diag_in + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda + if (N_st_diag*3 > sze) then + print *, 'error in Davidson :' + print *, 'Increase n_det_max_jacobi to ', N_st_diag*3 + stop -1 + endif + + itermax = max(3,min(davidson_sze_max, sze/N_st_diag)) + itertot = 0 + + if (state_following) then + allocate(overlap(N_st_diag*itermax, N_st_diag*itermax)) + else + allocate(overlap(1,1)) ! avoid 'if' for deallocate + endif + overlap = 0.d0 + + PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse + + call write_time(6) + call wall_time(wall) + call cpu_time(cpu) + write(6,'(A)') '' + write(6,'(A)') 'Davidson Diagonalization' + write(6,'(A)') '------------------------' + write(6,'(A)') '' + + ! Find max number of cores to fit in memory + ! ----------------------------------------- + + nproc_target = nproc + double precision :: rss + integer :: maxab + maxab = max(N_det_alpha_unique, N_det_beta_unique)+1 + + m=1 + disk_based = .False. + call resident_memory(rss) + do + r1 = 8.d0 * &! bytes + ( dble(sze)*(N_st_diag*itermax) &! U + + 1.5d0*dble(sze*m)*(N_st_diag*itermax) &! W,S + + 1.d0*dble(sze)*(N_st_diag) &! S_d + + 4.5d0*(N_st_diag*itermax)**2 &! h,y,y_s,s_,s_tmp + + 2.d0*(N_st_diag*itermax) &! s2,lambda + + 1.d0*(N_st_diag) &! residual_norm + ! In H_S2_u_0_nstates_zmq + + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector + + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave + + 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_* + + nproc_target * &! In OMP section + ( 1.d0*(N_int*maxab) &! buffer + + 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx + ) / 1024.d0**3 + + if (nproc_target == 0) then + call check_mem(r1,irp_here) + nproc_target = 1 + exit + endif + + if (r1+rss < qp_max_mem) then + exit + endif + + if (N_st_diag > 2*N_states) then + N_st_diag = N_st_diag-1 + else if (itermax > 4) then + itermax = itermax - 1 + else if (m==1.and.disk_based_davidson) then + m=0 + disk_based = .True. + else + nproc_target = nproc_target - 1 + endif + + enddo + nthreads_davidson = nproc_target + TOUCH nthreads_davidson + call write_int(6,N_st,'Number of states') + call write_int(6,N_st_diag,'Number of states in diagonalization') + call write_int(6,sze,'Number of determinants') + call write_int(6,nproc_target,'Number of threads for diagonalization') + call write_double(6, r1, 'Memory(Gb)') + if (disk_based) then + print *, 'Using swap space to reduce RAM' + endif + + !--------------- + + write(6,'(A)') '' + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ =========== ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = 'Iter' + do i=1,N_st + write_buffer = trim(write_buffer)//' Energy S^2 Residual ' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ =========== ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + + + if (disk_based) then + ! Create memory-mapped files for W and S + type(c_ptr) :: ptr_w, ptr_s + integer :: fd_s, fd_w + call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),& + 8, fd_w, .False., ptr_w) + call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),& + 4, fd_s, .False., ptr_s) + call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/)) + call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/)) + else + allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax)) + endif + + allocate( & + ! Large + U(sze,N_st_diag*itermax), & + S_d(sze,N_st_diag), & + + ! Small + h(N_st_diag*itermax,N_st_diag*itermax), & + y(N_st_diag*itermax,N_st_diag*itermax), & + s_(N_st_diag*itermax,N_st_diag*itermax), & + s_tmp(N_st_diag*itermax,N_st_diag*itermax), & + residual_norm(N_st_diag), & + s2(N_st_diag*itermax), & + y_s(N_st_diag*itermax,N_st_diag*itermax), & + lambda(N_st_diag*itermax)) + + h = 0.d0 + U = 0.d0 + y = 0.d0 + s_ = 0.d0 + s_tmp = 0.d0 + + + ASSERT (N_st > 0) + ASSERT (N_st_diag >= N_st) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + ! Davidson iterations + ! =================== + + converged = .False. + + do k=N_st+1,N_st_diag + u_in(k,k) = 10.d0 + do i=1,sze + call random_number(r1) + call random_number(r2) + r1 = dsqrt(-2.d0*dlog(r1)) + r2 = dtwo_pi*r2 + u_in(i,k) = r1*dcos(r2) + enddo + enddo + do k=1,N_st_diag + call normalize(u_in(1,k),sze) + enddo + + + do while (.not.converged) + itertot = itertot+1 + if (itertot == 8) then + exit + endif + + do k=1,N_st_diag + do i=1,sze + U(i,k) = u_in(i,k) + enddo + enddo + + do iter=1,itermax-1 + + shift = N_st_diag*(iter-1) + shift2 = N_st_diag*iter + + call ortho_qr(U,size(U,1),sze,shift2) + + ! Compute |W_k> = \sum_i |i> + ! ----------------------------------------- + + + if ((sze > 100000).and.distributed_davidson) then + call H_S2_u_0_nstates_zmq (W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) + else + call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) + endif + S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag)) + + if (dressing_state > 0) then + + if (N_st == 1) then + + l = dressed_column_idx(1) + double precision :: f + f = 1.0d0/psi_coef(l,1) + do istate=1,N_st_diag + do i=1,sze + W(i,shift+istate) += dressing_column_h(i,1) *f * U(l,shift+istate) + W(l,shift+istate) += dressing_column_h(i,1) *f * U(i,shift+istate) + S(i,shift+istate) += real(dressing_column_s(i,1) *f * U(l,shift+istate)) + S(l,shift+istate) += real(dressing_column_s(i,1) *f * U(i,shift+istate)) + enddo + + enddo + + else + + call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, & + psi_coef, size(psi_coef,1), & + U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), & + 1.d0, W(1,shift+1), size(W,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), & + 1.d0, S_d, size(S_d,1)) + + + call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, & + dressing_column_h, size(dressing_column_h,1), & + U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), & + 1.d0, W(1,shift+1), size(W,1)) + + call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, & + dressing_column_s, size(dressing_column_s,1), & + U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), & + 1.d0, S_d, size(S_d,1)) + + endif + endif + + ! Compute s_kl = = + ! ------------------------------------------- + +! call dgemm('T','N', shift2, shift2, sze, & +! 1.d0, U, size(U,1), S, size(S,1), & +! 0.d0, s_, size(s_,1)) + do j=1,shift2 + do i=1,shift2 + s_(i,j) = 0.d0 + do k=1,sze + s_(i,j) = s_(i,j) + U(k,i) * dble(S(k,j)) + enddo + enddo + enddo + + ! Compute h_kl = = + ! ------------------------------------------- + + ! Penalty method + ! -------------- + + if (s2_eig) then + h = s_ + do k=1,shift2 + h(k,k) = h(k,k) + S_z2_Sz - expected_s2 + enddo + alpha = 0.1d0 + else + alpha = 0.d0 + endif + + call dgemm('T','N', shift2, shift2, sze, & + 1.d0, U, size(U,1), W, size(W,1), & + alpha , h, size(h,1)) + + ! Diagonalize h + ! ------------- + + call lapack_diag(lambda,y,h,size(h,1),shift2) + + ! Compute S2 for each eigenvector + ! ------------------------------- + + call dgemm('N','N',shift2,shift2,shift2, & + 1.d0, s_, size(s_,1), y, size(y,1), & + 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('T','N',shift2,shift2,shift2, & + 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), & + 0.d0, s_, size(s_,1)) + + + + do k=1,shift2 + s2(k) = s_(k,k) + S_z2_Sz + enddo + + if (only_expected_s2) then + do k=1,shift2 + state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0) + enddo + else + do k=1,size(state_ok) + state_ok(k) = .True. + enddo + endif + + do k=1,shift2 + if (.not. state_ok(k)) then + do l=k+1,shift2 + if (state_ok(l)) then + call dswap(shift2, y(1,k), 1, y(1,l), 1) + call dswap(1, s2(k), 1, s2(l), 1) + call dswap(1, lambda(k), 1, lambda(l), 1) + state_ok(k) = .True. + state_ok(l) = .False. + exit + endif + enddo + endif + enddo + + if (state_following) then + + overlap = -1.d0 + do k=1,shift2 + do i=1,shift2 + overlap(k,i) = dabs(y(k,i)) + enddo + enddo + do k=1,N_st + cmax = -1.d0 + do i=1,N_st + if (overlap(i,k) > cmax) then + cmax = overlap(i,k) + order(k) = i + endif + enddo + do i=1,N_st_diag + overlap(order(k),i) = -1.d0 + enddo + enddo + overlap = y + do k=1,N_st + l = order(k) + if (k /= l) then + y(1:shift2,k) = overlap(1:shift2,l) + endif + enddo + do k=1,N_st + overlap(k,1) = lambda(k) + overlap(k,2) = s2(k) + enddo + do k=1,N_st + l = order(k) + if (k /= l) then + lambda(k) = overlap(l,1) + s2(k) = overlap(l,2) + endif + enddo + + endif + + + ! Express eigenvectors of h in the determinant basis + ! -------------------------------------------------- + + call dgemm('N','N', sze, N_st_diag, shift2, & + 1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1)) + call dgemm('N','N', sze, N_st_diag, shift2, & + 1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1)) + + y_s(:,:) = real(y(:,:)) + call sgemm('N','N', sze, N_st_diag, shift2, & + 1., S, size(S,1), y_s, size(y_s,1), 0., S(1,shift2+1), size(S,1)) + + ! Compute residual vector and davidson step + ! ----------------------------------------- + + do k=1,N_st_diag + do i=1,sze + U(i,shift2+k) = & + (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & + /max(H_jj(i) - lambda (k),1.d-2) + enddo + + if (k <= N_st) then + residual_norm(k) = u_dot_u(U(1,shift2+k),sze) + to_print(1,k) = lambda(k) + nuclear_repulsion + to_print(2,k) = s2(k) + to_print(3,k) = residual_norm(k) + endif + enddo + + + write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st) + call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) + do k=1,N_st + if (residual_norm(k) > 1.e8) then + print *, '' + stop 'Davidson failed' + endif + enddo + if (converged) then + exit + endif + + logical, external :: qp_stop + if (qp_stop()) then + converged = .True. + exit + endif + + + enddo + + ! Re-contract to u_in + ! ----------- + + call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, & + U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) + + enddo + + do k=1,N_st_diag + energies(k) = lambda(k) + s2_out(k) = s2(k) + enddo + write_buffer = '======' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ =========== ===========' + enddo + write(6,'(A)') trim(write_buffer) + write(6,'(A)') '' + call write_time(6) + + if (disk_based)then + ! Remove temp files + integer, external :: getUnitAndOpen + call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w ) + fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r') + close(fd_w,status='delete') + call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_s, ptr_s ) + fd_s = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_s','r') + close(fd_s,status='delete') + else + deallocate(W,S) + endif + + deallocate ( & + residual_norm, & + U, overlap, & + h, y_s, S_d, & + y, s_, s_tmp, & + lambda & + ) + FREE nthreads_davidson +end + + + + + + + diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f new file mode 100644 index 00000000..ab551084 --- /dev/null +++ b/src/davidson/diagonalize_ci.irp.f @@ -0,0 +1,207 @@ + +BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] + implicit none + BEGIN_DOC + ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix + END_DOC + + integer :: j + character*(8) :: st + call write_time(6) + do j=1,min(N_det,N_states_diag) + CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion + enddo + do j=1,min(N_det,N_states) + write(st,'(I4)') j + call write_double(6,CI_energy(j),'Energy of state '//trim(st)) + call write_double(6,CI_s2(j),'S^2 of state '//trim(st)) + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states_diag) ] +&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ] +&BEGIN_PROVIDER [ double precision, CI_s2, (N_states_diag) ] + BEGIN_DOC + ! Eigenvectors/values of the |CI| matrix + END_DOC + implicit none + double precision :: ovrlp,u_dot_v + integer :: i_good_state + integer, allocatable :: index_good_state_array(:) + logical, allocatable :: good_state_array(:) + double precision, allocatable :: s2_values_tmp(:) + integer :: i_other_state + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), H_prime(:,:) + integer :: i_state + double precision :: e_0 + integer :: i,j,k + double precision, allocatable :: s2_eigvalues(:) + double precision, allocatable :: e_array(:) + integer, allocatable :: iorder(:) + logical :: converged + + PROVIDE threshold_davidson nthreads_davidson + ! Guess values for the "N_states" states of the |CI| eigenvectors + do j=1,min(N_states,N_det) + do i=1,N_det + CI_eigenvectors(i,j) = psi_coef(i,j) + enddo + enddo + + do j=min(N_states,N_det)+1,N_states_diag + do i=1,N_det + CI_eigenvectors(i,j) = 0.d0 + enddo + enddo + + if (diag_algorithm == "Davidson") then + + call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, & + size(CI_eigenvectors,1),CI_electronic_energy, & + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + + integer :: N_states_diag_save + N_states_diag_save = N_states_diag + do while (.not.converged) + double precision, allocatable :: CI_electronic_energy_tmp (:) + double precision, allocatable :: CI_eigenvectors_tmp (:,:) + double precision, allocatable :: CI_s2_tmp (:) + + N_states_diag *= 2 + TOUCH N_states_diag + + allocate (CI_electronic_energy_tmp (N_states_diag) ) + allocate (CI_eigenvectors_tmp (N_det,N_states_diag) ) + allocate (CI_s2_tmp (N_states_diag) ) + + CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save) + CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save) + CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save) + + call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, & + size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + + CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) + CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) + CI_s2(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save) + + deallocate (CI_electronic_energy_tmp) + deallocate (CI_eigenvectors_tmp) + deallocate (CI_s2_tmp) + enddo + if (N_states_diag > N_states_diag_save) then + N_states_diag = N_states_diag_save + TOUCH N_states_diag + endif + + else if (diag_algorithm == "Lapack") then + + print *, 'Diagonalization of H using Lapack' + allocate (eigenvectors(size(H_matrix_all_dets,1),N_det)) + allocate (eigenvalues(N_det)) + if (s2_eig) then + double precision, parameter :: alpha = 0.1d0 + allocate (H_prime(N_det,N_det) ) + H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) + & + alpha * S2_matrix_all_dets(1:N_det,1:N_det) + do j=1,N_det + H_prime(j,j) = H_prime(j,j) + alpha*(S_z2_Sz - expected_s2) + enddo + call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det) + CI_electronic_energy(:) = 0.d0 + i_state = 0 + allocate (s2_eigvalues(N_det)) + allocate(index_good_state_array(N_det),good_state_array(N_det)) + good_state_array = .False. + call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& + N_det,size(eigenvectors,1)) + do j=1,N_det + ! Select at least n_states states with S^2 values closed to "expected_s2" + if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then + i_state +=1 + index_good_state_array(i_state) = j + good_state_array(j) = .True. + endif + if(i_state.eq.N_states) then + exit + endif + enddo + if(i_state .ne.0)then + ! Fill the first "i_state" states that have a correct S^2 value + do j = 1, i_state + do i=1,N_det + CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) + enddo + CI_electronic_energy(j) = eigenvalues(index_good_state_array(j)) + CI_s2(j) = s2_eigvalues(index_good_state_array(j)) + enddo + i_other_state = 0 + do j = 1, N_det + if(good_state_array(j))cycle + i_other_state +=1 + if(i_state+i_other_state.gt.n_states_diag)then + exit + endif + do i=1,N_det + CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) + enddo + CI_electronic_energy(i_state+i_other_state) = eigenvalues(j) + CI_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + enddo + + else + print*,'' + print*,'!!!!!!!! WARNING !!!!!!!!!' + print*,' Within the ',N_det,'determinants selected' + print*,' and the ',N_states_diag,'states requested' + print*,' We did not find any state with S^2 values close to ',expected_s2 + print*,' We will then set the first N_states eigenvectors of the H matrix' + print*,' as the CI_eigenvectors' + print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' + print*,'' + do j=1,min(N_states_diag,N_det) + do i=1,N_det + CI_eigenvectors(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy(j) = eigenvalues(j) + CI_s2(j) = s2_eigvalues(j) + enddo + endif + deallocate(index_good_state_array,good_state_array) + deallocate(s2_eigvalues) + else + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) + CI_electronic_energy(:) = 0.d0 + call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,& + min(N_det,N_states_diag),size(eigenvectors,1)) + ! Select the "N_states_diag" states of lowest energy + do j=1,min(N_det,N_states_diag) + do i=1,N_det + CI_eigenvectors(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy(j) = eigenvalues(j) + enddo + endif + deallocate(eigenvectors,eigenvalues) + endif + +END_PROVIDER + +subroutine diagonalize_CI + implicit none + BEGIN_DOC +! Replace the coefficients of the |CI| states by the coefficients of the +! eigenstates of the |CI| matrix. + END_DOC + integer :: i,j + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = CI_eigenvectors(i,j) + enddo + enddo + + SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_s2 +end diff --git a/src/davidson/input.irp.f b/src/davidson/input.irp.f new file mode 100644 index 00000000..64beaa83 --- /dev/null +++ b/src/davidson/input.irp.f @@ -0,0 +1,39 @@ +BEGIN_PROVIDER [ integer, n_states_diag ] + implicit none + BEGIN_DOC +! Number of states to consider during the Davdison diagonalization + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + call ezfio_has_davidson_n_states_diag(has) + if (has) then + call ezfio_get_davidson_n_states_diag(n_states_diag) + else + print *, 'davidson/n_states_diag not found in EZFIO file' + stop 1 + endif + n_states_diag = max(N_states, N_states_diag) + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( n_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read n_states_diag with MPI' + endif + IRP_ENDIF + + call write_time(6) + if (mpi_master) then + write(6, *) 'Read n_states_diag' + endif + +END_PROVIDER + diff --git a/src/davidson/parameters.irp.f b/src/davidson/parameters.irp.f new file mode 100644 index 00000000..004a3243 --- /dev/null +++ b/src/davidson/parameters.irp.f @@ -0,0 +1,49 @@ +BEGIN_PROVIDER [ character(64), davidson_criterion ] + implicit none + BEGIN_DOC + ! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] + END_DOC + davidson_criterion = 'residual' +END_PROVIDER + +subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged) + implicit none + BEGIN_DOC +! True if the Davidson algorithm is converged + END_DOC + integer, intent(in) :: N_st, iterations + logical, intent(out) :: converged + double precision, intent(in) :: energy(N_st), residual(N_st) + double precision, intent(in) :: wall, cpu + double precision :: E(N_st), time + double precision, allocatable, save :: energy_old(:) + + if (iterations < 2) then + converged = .False. + return + endif + + if (.not.allocated(energy_old)) then + allocate(energy_old(N_st)) + energy_old = 0.d0 + endif + + E = energy - energy_old + energy_old = energy + if (davidson_criterion == 'energy') then + converged = dabs(maxval(E(1:N_st))) < threshold_davidson + else if (davidson_criterion == 'residual') then + converged = dabs(maxval(residual(1:N_st))) < threshold_davidson + else if (davidson_criterion == 'both') then + converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) & + < threshold_davidson + else if (davidson_criterion == 'wall_time') then + call wall_time(time) + converged = time - wall > threshold_davidson + else if (davidson_criterion == 'cpu_time') then + call cpu_time(time) + converged = time - cpu > threshold_davidson + else if (davidson_criterion == 'iterations') then + converged = iterations >= int(threshold_davidson) + endif +end diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f new file mode 100644 index 00000000..944a9105 --- /dev/null +++ b/src/davidson/u0_h_u0.irp.f @@ -0,0 +1,633 @@ + BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] +&BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ] + implicit none + BEGIN_DOC +! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$ +! +! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$ + END_DOC + call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) + integer :: i + do i=N_det+1,N_states + psi_energy(i) = 0.d0 + psi_s2(i) = 0.d0 + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_energy_with_nucl_rep, (N_states) ] + implicit none + BEGIN_DOC + ! Energy of the wave function with the nuclear repulsion energy. + END_DOC + psi_energy_with_nucl_rep(1:N_states) = psi_energy(1:N_states) + nuclear_repulsion +END_PROVIDER + + +subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + ! + ! and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: n,Nint, N_st, sze + double precision, intent(out) :: e_0(N_st),s_0(N_st) + double precision, intent(inout) :: u_0(sze,N_st) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + + double precision, allocatable :: v_0(:,:), s_vec(:,:), u_1(:,:) + double precision :: u_dot_u,u_dot_v,diag_H_mat_elem + integer :: i,j + + if ((n > 100000).and.distributed_davidson) then + allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag)) + u_1(1:n,1:N_states) = u_0(1:n,1:N_states) + u_1(1:n,N_states+1:N_states_diag) = 0.d0 + call H_S2_u_0_nstates_zmq(v_0,s_vec,u_1,N_st,n) + deallocate(u_1) + else + allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st)) + u_1(1:n,:) = u_0(1:n,:) + call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n) + u_0(1:n,:) = u_1(1:n,:) + deallocate(u_1) + endif + double precision :: norm + !$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED) + do i=1,N_st + norm = u_dot_u(u_0(1,i),n) + if (norm /= 0.d0) then + e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) + s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n) + else + e_0(i) = 0.d0 + s_0(i) = 0.d0 + endif + enddo + !$OMP END PARALLEL DO + deallocate (s_vec, v_0) +end + + + + + +subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$. + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + integer, intent(in) :: N_st,sze + double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st) + integer :: k + double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t + allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det)) + + do k=1,N_st + call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det) + enddo + v_t = 0.d0 + s_t = 0.d0 + call dtranspose( & + u_0, & + size(u_0, 1), & + u_t, & + size(u_t, 1), & + N_det, N_st) + + call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1) + deallocate(u_t) + + call dtranspose( & + v_t, & + size(v_t, 1), & + v_0, & + size(v_0, 1), & + N_st, N_det) + call dtranspose( & + s_t, & + size(s_t, 1), & + s_0, & + size(s_0, 1), & + N_st, N_det) + deallocate(v_t,s_t) + + do k=1,N_st + call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + enddo + +end + + +subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! + ! Default should be 1,N_det,0,1 + END_DOC + integer, intent(in) :: N_st,sze,istart,iend,ishift,istep + double precision, intent(in) :: u_t(N_st,N_det) + double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) + + + PROVIDE ref_bitmask_energy N_int + + select case (N_int) + case (1) + call H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (2) + call H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (3) + call H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (4) + call H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case default + call H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + end select +end +BEGIN_TEMPLATE + +subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! + ! Default should be 1,N_det,0,1 + END_DOC + integer, intent(in) :: N_st,sze,istart,iend,ishift,istep + double precision, intent(in) :: u_t(N_st,N_det) + double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) + + double precision :: hij, sij + integer :: i,j,k,l + integer :: k_a, k_b, l_a, l_b, m_a, m_b + integer :: istate + integer :: krow, kcol, krow_b, kcol_b + integer :: lrow, lcol + integer :: mrow, mcol + integer(bit_kind) :: spindet($N_int) + integer(bit_kind) :: tmp_det($N_int,2) + integer(bit_kind) :: tmp_det2($N_int,2) + integer(bit_kind) :: tmp_det3($N_int,2) + integer(bit_kind), allocatable :: buffer(:,:) + integer :: n_doubles + integer, allocatable :: doubles(:) + integer, allocatable :: singles_a(:) + integer, allocatable :: singles_b(:) + integer, allocatable :: idx(:), idx0(:) + integer :: maxab, n_singles_a, n_singles_b, kcol_prev + integer*8 :: k8 + logical :: compute_singles + integer*8 :: last_found, left, right, right_max + double precision :: rss, mem, ratio + +! call resident_memory(rss) +! mem = dble(singles_beta_csc_size) / 1024.d0**3 +! +! compute_singles = (mem+rss > qp_max_mem) +! +! if (.not.compute_singles) then +! provide singles_beta_csc +! endif +compute_singles=.True. + + maxab = max(N_det_alpha_unique, N_det_beta_unique)+1 + allocate(idx0(maxab)) + + do i=1,maxab + idx0(i) = i + enddo + + ! Prepare the array of all alpha single excitations + ! ------------------------------------------------- + + PROVIDE N_int nthreads_davidson + !$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) & + !$OMP SHARED(psi_bilinear_matrix_rows, N_det, & + !$OMP psi_bilinear_matrix_columns, & + !$OMP psi_det_alpha_unique, psi_det_beta_unique, & + !$OMP n_det_alpha_unique, n_det_beta_unique, N_int, & + !$OMP psi_bilinear_matrix_transp_rows, & + !$OMP psi_bilinear_matrix_transp_columns, & + !$OMP psi_bilinear_matrix_transp_order, N_st, & + !$OMP psi_bilinear_matrix_order_transp_reverse, & + !$OMP psi_bilinear_matrix_columns_loc, & + !$OMP psi_bilinear_matrix_transp_rows_loc, & + !$OMP istart, iend, istep, irp_here, v_t, s_t, & + !$OMP ishift, idx0, u_t, maxab, compute_singles, & + !$OMP singles_alpha_csc,singles_alpha_csc_idx, & + !$OMP singles_beta_csc,singles_beta_csc_idx) & + !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, & + !$OMP lcol, lrow, l_a, l_b, & + !$OMP buffer, doubles, n_doubles, & + !$OMP tmp_det2, hij, sij, idx, l, kcol_prev, & + !$OMP singles_a, n_singles_a, singles_b, ratio, & + !$OMP n_singles_b, k8, last_found,left,right,right_max) + + ! Alpha/Beta double excitations + ! ============================= + + allocate( buffer($N_int,maxab), & + singles_a(maxab), & + singles_b(maxab), & + doubles(maxab), & + idx(maxab)) + + kcol_prev=-1 + + ASSERT (iend <= N_det) + ASSERT (istart > 0) + ASSERT (istep > 0) + + !$OMP DO SCHEDULE(guided,64) + do k_a=istart+ishift,iend,istep + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + + if (kcol /= kcol_prev) then + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + if (compute_singles) then + call get_all_spin_singles_$N_int( & + psi_det_beta_unique, idx0, & + tmp_det(1,2), N_det_beta_unique, & + singles_b, n_singles_b) + else + n_singles_b = 0 + !DIR$ LOOP COUNT avg(1000) + do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1 + n_singles_b = n_singles_b+1 + singles_b(n_singles_b) = singles_beta_csc(k8) + enddo + endif + endif + kcol_prev = kcol + + ! Loop over singly excited beta columns + ! ------------------------------------- + + !DIR$ LOOP COUNT avg(1000) + do i=1,n_singles_b + lcol = singles_b(i) + + tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol) + +!--- +! if (compute_singles) then + + l_a = psi_bilinear_matrix_columns_loc(lcol) + ASSERT (l_a <= N_det) + + !DIR$ UNROLL(8) + !DIR$ LOOP COUNT avg(50000) + do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol) + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot + + ASSERT (l_a <= N_det) + idx(j) = l_a + l_a = l_a+1 + enddo + j = j-1 + + call get_all_spin_singles_$N_int( & + buffer, idx, tmp_det(1,1), j, & + singles_a, n_singles_a ) + +!----- +! else +! +! ! Search for singles +! +!call cpu_time(time0) +! ! Right boundary +! l_a = psi_bilinear_matrix_columns_loc(lcol+1)-1 +! ASSERT (l_a <= N_det) +! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol) +! lrow = psi_bilinear_matrix_rows(l_a) +! ASSERT (lrow <= N_det_alpha_unique) +! +! left = singles_alpha_csc_idx(krow) +! right_max = -1_8 +! right = singles_alpha_csc_idx(krow+1) +! do while (right-left>0_8) +! k8 = shiftr(right+left,1) +! if (singles_alpha_csc(k8) > lrow) then +! right = k8 +! else if (singles_alpha_csc(k8) < lrow) then +! left = k8 + 1_8 +! else +! right_max = k8+1_8 +! exit +! endif +! enddo +! if (right_max > 0_8) exit +! l_a = l_a-1 +! enddo +! if (right_max < 0_8) right_max = singles_alpha_csc_idx(krow) +! +! ! Search +! n_singles_a = 0 +! l_a = psi_bilinear_matrix_columns_loc(lcol) +! ASSERT (l_a <= N_det) +! +! last_found = singles_alpha_csc_idx(krow) +! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol) +! lrow = psi_bilinear_matrix_rows(l_a) +! ASSERT (lrow <= N_det_alpha_unique) +! +! left = last_found +! right = right_max +! do while (right-left>0_8) +! k8 = shiftr(right+left,1) +! if (singles_alpha_csc(k8) > lrow) then +! right = k8 +! else if (singles_alpha_csc(k8) < lrow) then +! left = k8 + 1_8 +! else +! n_singles_a += 1 +! singles_a(n_singles_a) = l_a +! last_found = k8+1_8 +! exit +! endif +! enddo +! l_a = l_a+1 +! enddo +! j = j-1 +! +! endif +!----- + + ! Loop over alpha singles + ! ----------------------- + + !DIR$ LOOP COUNT avg(1000) + do k = 1,n_singles_a + l_a = singles_a(k) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij) + call get_s2(tmp_det,tmp_det2,$N_int,sij) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a) + enddo + enddo + + enddo + + enddo + !$OMP END DO + + !$OMP DO SCHEDULE(guided,64) + do k_a=istart+ishift,iend,istep + + + ! Single and double alpha excitations + ! =================================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + ! Initial determinant is at k_b in beta-major representation + ! ---------------------------------------------------------------------- + + k_b = psi_bilinear_matrix_order_transp_reverse(k_a) + ASSERT (k_b <= N_det) + + spindet(1:$N_int) = tmp_det(1:$N_int,1) + + ! Loop inside the beta column to gather all the connected alphas + lcol = psi_bilinear_matrix_columns(k_a) + l_a = psi_bilinear_matrix_columns_loc(lcol) + + !DIR$ LOOP COUNT avg(200000) + do i=1,N_det_alpha_unique + if (l_a > N_det) exit + lcol = psi_bilinear_matrix_columns(l_a) + if (lcol /= kcol) exit + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot + idx(i) = l_a + l_a = l_a+1 + enddo + i = i-1 + + call get_all_spin_singles_and_doubles_$N_int( & + buffer, idx, spindet, i, & + singles_a, doubles, n_singles_a, n_doubles ) + + ! Compute Hij for all alpha singles + ! ---------------------------------- + + tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + !DIR$ LOOP COUNT avg(1000) + do i=1,n_singles_a + l_a = singles_a(i) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij) + + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! single => sij = 0 + enddo + enddo + + + ! Compute Hij for all alpha doubles + ! ---------------------------------- + + !DIR$ LOOP COUNT avg(50000) + do i=1,n_doubles + l_a = doubles(i) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! same spin => sij = 0 + enddo + enddo + + + ! Single and double beta excitations + ! ================================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + kcol = psi_bilinear_matrix_columns(k_a) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + spindet(1:$N_int) = tmp_det(1:$N_int,2) + + ! Initial determinant is at k_b in beta-major representation + ! ----------------------------------------------------------------------- + + k_b = psi_bilinear_matrix_order_transp_reverse(k_a) + ASSERT (k_b <= N_det) + + ! Loop inside the alpha row to gather all the connected betas + lrow = psi_bilinear_matrix_transp_rows(k_b) + l_b = psi_bilinear_matrix_transp_rows_loc(lrow) + !DIR$ LOOP COUNT avg(200000) + do i=1,N_det_beta_unique + if (l_b > N_det) exit + lrow = psi_bilinear_matrix_transp_rows(l_b) + if (lrow /= krow) exit + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol) + idx(i) = l_b + l_b = l_b+1 + enddo + i = i-1 + + call get_all_spin_singles_and_doubles_$N_int( & + buffer, idx, spindet, i, & + singles_b, doubles, n_singles_b, n_doubles ) + + ! Compute Hij for all beta singles + ! ---------------------------------- + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + !DIR$ LOOP COUNT avg(1000) + do i=1,n_singles_b + l_b = singles_b(i) + ASSERT (l_b <= N_det) + + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) + call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! single => sij = 0 + enddo + enddo + + ! Compute Hij for all beta doubles + ! ---------------------------------- + + !DIR$ LOOP COUNT avg(50000) + do i=1,n_doubles + l_b = doubles(i) + ASSERT (l_b <= N_det) + + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) + + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! same spin => sij = 0 + enddo + enddo + + + ! Diagonal contribution + ! ===================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + double precision, external :: diag_H_mat_elem, diag_S_mat_elem + + hij = diag_H_mat_elem(tmp_det,$N_int) + sij = diag_S_mat_elem(tmp_det,$N_int) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a) + s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a) + enddo + + end do + !$OMP END DO + deallocate(buffer, singles_a, singles_b, doubles, idx) + !$OMP END PARALLEL + +end + +SUBST [ N_int ] + +1;; +2;; +3;; +4;; +N_int;; + +END_TEMPLATE + + diff --git a/src/davidson/u0_wee_u0.irp.f b/src/davidson/u0_wee_u0.irp.f new file mode 100644 index 00000000..8b071629 --- /dev/null +++ b/src/davidson/u0_wee_u0.irp.f @@ -0,0 +1,494 @@ +BEGIN_PROVIDER [ double precision, psi_energy_two_e, (N_states) ] + implicit none + BEGIN_DOC +! Energy of the current wave function + END_DOC + integer :: i,j + call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) + do i=N_det+1,N_states + psi_energy(i) = 0.d0 + enddo +END_PROVIDER + + +subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + integer, intent(in) :: N_st,sze + double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st) + integer :: k + double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t + allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det)) + do k=1,N_st + call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det) + enddo + v_t = 0.d0 + s_t = 0.d0 + call dtranspose( & + u_0, & + size(u_0, 1), & + u_t, & + size(u_t, 1), & + N_det, N_st) + + call H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1) + deallocate(u_t) + + call dtranspose( & + v_t, & + size(v_t, 1), & + v_0, & + size(v_0, 1), & + N_st, N_det) + call dtranspose( & + s_t, & + size(s_t, 1), & + s_0, & + size(s_0, 1), & + N_st, N_det) + deallocate(v_t,s_t) + + do k=1,N_st + call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det) + enddo + +end + + +subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! + ! Default should be 1,N_det,0,1 + END_DOC + integer, intent(in) :: N_st,sze,istart,iend,ishift,istep + double precision, intent(in) :: u_t(N_st,N_det) + double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) + + + PROVIDE ref_bitmask_energy N_int + + select case (N_int) + case (1) + call H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (2) + call H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (3) + call H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case (4) + call H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + case default + call H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + end select +end +BEGIN_TEMPLATE + +subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! + ! Default should be 1,N_det,0,1 + END_DOC + integer, intent(in) :: N_st,sze,istart,iend,ishift,istep + double precision, intent(in) :: u_t(N_st,N_det) + double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) + + double precision :: hij, sij + integer :: i,j,k,l + integer :: k_a, k_b, l_a, l_b, m_a, m_b + integer :: istate + integer :: krow, kcol, krow_b, kcol_b + integer :: lrow, lcol + integer :: mrow, mcol + integer(bit_kind) :: spindet($N_int) + integer(bit_kind) :: tmp_det($N_int,2) + integer(bit_kind) :: tmp_det2($N_int,2) + integer(bit_kind) :: tmp_det3($N_int,2) + integer(bit_kind), allocatable :: buffer(:,:) + integer :: n_doubles + integer, allocatable :: doubles(:) + integer, allocatable :: singles_a(:) + integer, allocatable :: singles_b(:) + integer, allocatable :: idx(:), idx0(:) + integer :: maxab, n_singles_a, n_singles_b, kcol_prev + integer*8 :: k8 + + maxab = max(N_det_alpha_unique, N_det_beta_unique)+1 + allocate(idx0(maxab)) + + do i=1,maxab + idx0(i) = i + enddo + + ! Prepare the array of all alpha single excitations + ! ------------------------------------------------- + + PROVIDE N_int nthreads_davidson + !$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) & + !$OMP SHARED(psi_bilinear_matrix_rows, N_det, & + !$OMP psi_bilinear_matrix_columns, & + !$OMP psi_det_alpha_unique, psi_det_beta_unique, & + !$OMP n_det_alpha_unique, n_det_beta_unique, N_int, & + !$OMP psi_bilinear_matrix_transp_rows, & + !$OMP psi_bilinear_matrix_transp_columns, & + !$OMP psi_bilinear_matrix_transp_order, N_st, & + !$OMP psi_bilinear_matrix_order_transp_reverse, & + !$OMP psi_bilinear_matrix_columns_loc, & + !$OMP psi_bilinear_matrix_transp_rows_loc, & + !$OMP istart, iend, istep, irp_here, v_t, s_t, & + !$OMP ishift, idx0, u_t, maxab) & + !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, & + !$OMP lcol, lrow, l_a, l_b, & + !$OMP buffer, doubles, n_doubles, & + !$OMP tmp_det2, hij, sij, idx, l, kcol_prev, & + !$OMP singles_a, n_singles_a, singles_b, & + !$OMP n_singles_b, k8) + + ! Alpha/Beta double excitations + ! ============================= + + allocate( buffer($N_int,maxab), & + singles_a(maxab), & + singles_b(maxab), & + doubles(maxab), & + idx(maxab)) + + kcol_prev=-1 + + ASSERT (iend <= N_det) + ASSERT (istart > 0) + ASSERT (istep > 0) + + !$OMP DO SCHEDULE(dynamic,64) + do k_a=istart+ishift,iend,istep + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + if (kcol /= kcol_prev) then + call get_all_spin_singles_$N_int( & + psi_det_beta_unique, idx0, & + tmp_det(1,2), N_det_beta_unique, & + singles_b, n_singles_b) + endif + kcol_prev = kcol + + ! Loop over singly excited beta columns + ! ------------------------------------- + + do i=1,n_singles_b + lcol = singles_b(i) + + tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol) + + l_a = psi_bilinear_matrix_columns_loc(lcol) + ASSERT (l_a <= N_det) + + do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) + + ASSERT (l_a <= N_det) + idx(j) = l_a + l_a = l_a+1 + enddo + j = j-1 + + call get_all_spin_singles_$N_int( & + buffer, idx, tmp_det(1,1), j, & + singles_a, n_singles_a ) + + ! Loop over alpha singles + ! ----------------------- + + do k = 1,n_singles_a + l_a = singles_a(k) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij) + call get_s2(tmp_det,tmp_det2,$N_int,sij) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a) + enddo + enddo + + enddo + + enddo + !$OMP END DO + + !$OMP DO SCHEDULE(dynamic,64) + do k_a=istart+ishift,iend,istep + + + ! Single and double alpha excitations + ! =================================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + ! Initial determinant is at k_b in beta-major representation + ! ---------------------------------------------------------------------- + + k_b = psi_bilinear_matrix_order_transp_reverse(k_a) + ASSERT (k_b <= N_det) + + spindet(1:$N_int) = tmp_det(1:$N_int,1) + + ! Loop inside the beta column to gather all the connected alphas + lcol = psi_bilinear_matrix_columns(k_a) + l_a = psi_bilinear_matrix_columns_loc(lcol) + do i=1,N_det_alpha_unique + if (l_a > N_det) exit + lcol = psi_bilinear_matrix_columns(l_a) + if (lcol /= kcol) exit + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) + idx(i) = l_a + l_a = l_a+1 + enddo + i = i-1 + + call get_all_spin_singles_and_doubles_$N_int( & + buffer, idx, spindet, i, & + singles_a, doubles, n_singles_a, n_doubles ) + + ! Compute Hij for all alpha singles + ! ---------------------------------- + + tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + do i=1,n_singles_a + l_a = singles_a(i) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij) + + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! single => sij = 0 + enddo + enddo + + + ! Compute Hij for all alpha doubles + ! ---------------------------------- + + do i=1,n_doubles + l_a = doubles(i) + ASSERT (l_a <= N_det) + + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! same spin => sij = 0 + enddo + enddo + + + ! Single and double beta excitations + ! ================================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + kcol = psi_bilinear_matrix_columns(k_a) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + spindet(1:$N_int) = tmp_det(1:$N_int,2) + + ! Initial determinant is at k_b in beta-major representation + ! ----------------------------------------------------------------------- + + k_b = psi_bilinear_matrix_order_transp_reverse(k_a) + ASSERT (k_b <= N_det) + + ! Loop inside the alpha row to gather all the connected betas + lrow = psi_bilinear_matrix_transp_rows(k_b) + l_b = psi_bilinear_matrix_transp_rows_loc(lrow) + do i=1,N_det_beta_unique + if (l_b > N_det) exit + lrow = psi_bilinear_matrix_transp_rows(l_b) + if (lrow /= krow) exit + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol) + idx(i) = l_b + l_b = l_b+1 + enddo + i = i-1 + + call get_all_spin_singles_and_doubles_$N_int( & + buffer, idx, spindet, i, & + singles_b, doubles, n_singles_b, n_doubles ) + + ! Compute Hij for all beta singles + ! ---------------------------------- + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + do i=1,n_singles_b + l_b = singles_b(i) + ASSERT (l_b <= N_det) + + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) + call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! single => sij = 0 + enddo + enddo + + ! Compute Hij for all beta doubles + ! ---------------------------------- + + do i=1,n_doubles + l_b = doubles(i) + ASSERT (l_b <= N_det) + + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) + + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) + ! same spin => sij = 0 + enddo + enddo + + + ! Diagonal contribution + ! ===================== + + + ! Initial determinant is at k_a in alpha-major representation + ! ----------------------------------------------------------------------- + + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) + + double precision, external :: diag_wee_mat_elem, diag_S_mat_elem + + hij = diag_wee_mat_elem(tmp_det,$N_int) + sij = diag_S_mat_elem(tmp_det,$N_int) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a) + s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a) + enddo + + end do + !$OMP END DO + deallocate(buffer, singles_a, singles_b, doubles, idx) + !$OMP END PARALLEL + +end + +SUBST [ N_int ] + +1;; +2;; +3;; +4;; +N_int;; + +END_TEMPLATE + + +subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$. + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: n,Nint, N_st, sze + double precision, intent(out) :: e_0(N_st) + double precision, intent(inout) :: u_0(sze,N_st) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + + double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:) + double precision :: u_dot_u,u_dot_v,diag_H_mat_elem + integer :: i,j + + allocate (v_0(n,N_st),s_0(n,N_st),u_1(n,N_st)) + u_1(1:n,:) = u_0(1:n,:) + call H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_1,N_st,n) + u_0(1:n,:) = u_1(1:n,:) + deallocate(u_1) + double precision :: norm + do i=1,N_st + norm = u_dot_u(u_0(1,i),n) + if (norm /= 0.d0) then + e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + else + e_0(i) = 0.d0 + endif + enddo + deallocate (s_0, v_0) +end + diff --git a/src/davidson_dressed/NEED b/src/davidson_dressed/NEED new file mode 100644 index 00000000..9f986fae --- /dev/null +++ b/src/davidson_dressed/NEED @@ -0,0 +1 @@ +davidson diff --git a/src/davidson_dressed/README.rst b/src/davidson_dressed/README.rst new file mode 100644 index 00000000..d5839846 --- /dev/null +++ b/src/davidson_dressed/README.rst @@ -0,0 +1,6 @@ +================ +davidson_dressed +================ + +Davidson with single-column dressing. + diff --git a/src/davidson_dressed/diagonalize_ci.irp.f b/src/davidson_dressed/diagonalize_ci.irp.f new file mode 100644 index 00000000..e89c1730 --- /dev/null +++ b/src/davidson_dressed/diagonalize_ci.irp.f @@ -0,0 +1,202 @@ +BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ] + implicit none + BEGIN_DOC + ! N_states lowest eigenvalues of the CI matrix + END_DOC + + integer :: j + character*(8) :: st + call write_time(6) + do j=1,min(N_det,N_states_diag) + CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion + enddo + do j=1,min(N_det,N_states) + write(st,'(I4)') j + call write_double(6,CI_energy_dressed(j),'Energy of state '//trim(st)) + call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st)) + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ] +&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ] +&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ] + BEGIN_DOC + ! Eigenvectors/values of the CI matrix + END_DOC + implicit none + double precision :: ovrlp,u_dot_v + integer :: i_good_state + integer, allocatable :: index_good_state_array(:) + logical, allocatable :: good_state_array(:) + double precision, allocatable :: s2_values_tmp(:) + integer :: i_other_state + double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:) + integer :: i_state + double precision :: e_0 + integer :: i,j,k,mrcc_state + double precision, allocatable :: s2_eigvalues(:) + double precision, allocatable :: e_array(:) + integer, allocatable :: iorder(:) + + PROVIDE threshold_davidson nthreads_davidson + ! Guess values for the "N_states" states of the CI_eigenvectors_dressed + do j=1,min(N_states,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = psi_coef(i,j) + enddo + enddo + + do j=min(N_states,N_det)+1,N_states_diag + do i=1,N_det + CI_eigenvectors_dressed(i,j) = 0.d0 + enddo + enddo + + if (diag_algorithm == "Davidson") then + + do j=1,min(N_states,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = psi_coef(i,j) + enddo + enddo + call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& + size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1) + + else if (diag_algorithm == "Lapack") then + + allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) + allocate (eigenvalues(N_det)) + + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_dressed,size(H_matrix_dressed,1),N_det) + CI_electronic_energy_dressed(:) = 0.d0 + if (s2_eig) then + i_state = 0 + allocate (s2_eigvalues(N_det)) + allocate(index_good_state_array(N_det),good_state_array(N_det)) + good_state_array = .False. + + call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& + N_det,size(eigenvectors,1)) + do j=1,N_det + ! Select at least n_states states with S^2 values closed to "expected_s2" + if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then + i_state +=1 + index_good_state_array(i_state) = j + good_state_array(j) = .True. + endif + if(i_state.eq.N_states) then + exit + endif + enddo + if(i_state .ne.0)then + ! Fill the first "i_state" states that have a correct S^2 value + do j = 1, i_state + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j)) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j)) + CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j)) + enddo + i_other_state = 0 + do j = 1, N_det + if(good_state_array(j))cycle + i_other_state +=1 + if(i_state+i_other_state.gt.n_states_diag)then + exit + endif + do i=1,N_det + CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j) + CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + enddo + else + print*,'' + print*,'!!!!!!!! WARNING !!!!!!!!!' + print*,' Within the ',N_det,'determinants selected' + print*,' and the ',N_states_diag,'states requested' + print*,' We did not find any state with S^2 values close to ',expected_s2 + print*,' We will then set the first N_states eigenvectors of the H matrix' + print*,' as the CI_eigenvectors_dressed' + print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' + print*,'' + do j=1,min(N_states_diag,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(j) + CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j) + enddo + endif + deallocate(index_good_state_array,good_state_array) + deallocate(s2_eigvalues) + else + call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,& + min(N_det,N_states_diag),size(eigenvectors,1)) + ! Select the "N_states_diag" states of lowest energy + do j=1,min(N_det,N_states_diag) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(j) + enddo + endif + deallocate(eigenvectors,eigenvalues) + endif + +END_PROVIDER + +subroutine diagonalize_CI_dressed + implicit none + BEGIN_DOC +! Replace the coefficients of the CI states by the coefficients of the +! eigenstates of the CI matrix + END_DOC + integer :: i,j + PROVIDE delta_ij + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = CI_eigenvectors_dressed(i,j) + enddo + enddo + SOFT_TOUCH psi_coef +end + + + +BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ] + implicit none + BEGIN_DOC + ! Dressed H with Delta_ij + END_DOC + integer :: i, j, k + + h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det) + + if (N_states == 1) then + integer :: l,jj + double precision :: f + l = dressed_column_idx(1) + f = 1.0d0/psi_coef(l,1) + do i=1,N_det + h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,1) *f + h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,1) *f + enddo + else + do k=1,N_states + do j=1,N_det + do i=1,N_det + h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + & + dressing_column_h(i,k) * psi_coef(j,k) + & + dressing_column_h(j,k) * psi_coef(i,k) + enddo + enddo + enddo + endif + + +END_PROVIDER + diff --git a/src/davidson_undressed/NEED b/src/davidson_undressed/NEED new file mode 100644 index 00000000..9f986fae --- /dev/null +++ b/src/davidson_undressed/NEED @@ -0,0 +1 @@ +davidson diff --git a/src/davidson_undressed/README.rst b/src/davidson_undressed/README.rst new file mode 100644 index 00000000..564fab02 --- /dev/null +++ b/src/davidson_undressed/README.rst @@ -0,0 +1,6 @@ +================== +davidson_undressed +================== + +Module for main files Davidson's algorithm with no dressing. + diff --git a/src/davidson_undressed/null_dressing_vector.irp.f b/src/davidson_undressed/null_dressing_vector.irp.f new file mode 100644 index 00000000..faffe964 --- /dev/null +++ b/src/davidson_undressed/null_dressing_vector.irp.f @@ -0,0 +1,10 @@ + BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ] +&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ] + implicit none + BEGIN_DOC + ! Null dressing vectors + END_DOC + dressing_column_h(:,:) = 0.d0 + dressing_column_s(:,:) = 0.d0 +END_PROVIDER + diff --git a/src/density_for_dft/EZFIO.cfg b/src/density_for_dft/EZFIO.cfg new file mode 100644 index 00000000..ed1cf9ce --- /dev/null +++ b/src/density_for_dft/EZFIO.cfg @@ -0,0 +1,11 @@ +[density_for_dft] +type: character*(32) +doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT. +interface: ezfio, provider, ocaml +default: WFT + +[damping_for_rs_dft] +type: double precision +doc: damping factor for the density used in RSFT. +interface: ezfio,provider,ocaml +default: 0.5 diff --git a/src/density_for_dft/NEED b/src/density_for_dft/NEED new file mode 100644 index 00000000..364f4341 --- /dev/null +++ b/src/density_for_dft/NEED @@ -0,0 +1,3 @@ +determinants +dft_keywords +aux_quantities diff --git a/src/density_for_dft/README.rst b/src/density_for_dft/README.rst new file mode 100644 index 00000000..278a27ef --- /dev/null +++ b/src/density_for_dft/README.rst @@ -0,0 +1,12 @@ +=============== +density_for_dft +=============== + + +This module defines the *provider* of the density used for the DFT related calculations. +This definition is done through the keyword :option:`density_for_dft density_for_dft`. +The density can be: + +* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``) +* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft` + diff --git a/src/density_for_dft/density_for_dft.irp.f b/src/density_for_dft/density_for_dft.irp.f new file mode 100644 index 00000000..a37d7d0e --- /dev/null +++ b/src/density_for_dft/density_for_dft.irp.f @@ -0,0 +1,95 @@ +BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)] + implicit none + BEGIN_DOC +! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density + END_DOC + double precision :: delta_alpha(mo_num,mo_num,N_states) + if(density_for_dft .EQ. "damping_rs_dft")then + delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo + one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha + else if (density_for_dft .EQ. "input_density")then + one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + else if (density_for_dft .EQ. "WFT")then + provide mo_coef + one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha + else if (density_for_dft .EQ. "KS")then + provide mo_coef + one_e_dm_mo_alpha_for_dft = one_body_dm_mo_alpha_one_det + endif + +END_PROVIDER + +BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)] + implicit none + BEGIN_DOC +! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density + END_DOC + double precision :: delta_beta(mo_num,mo_num,N_states) + if(density_for_dft .EQ. "damping_rs_dft")then + delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo + one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta + else if (density_for_dft .EQ. "input_density")then + one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + else if (density_for_dft .EQ. "WFT")then + provide mo_coef + one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta + else if (density_for_dft .EQ. "KS")then + provide mo_coef + one_e_dm_mo_beta_for_dft = one_body_dm_mo_beta_one_det + endif +END_PROVIDER + +BEGIN_PROVIDER [double precision, one_e_dm_mo_for_dft, (mo_num,mo_num, N_states)] + implicit none + one_e_dm_mo_for_dft = one_e_dm_mo_beta_for_dft + one_e_dm_mo_alpha_for_dft +END_PROVIDER + +BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)] + implicit none + integer :: i + one_e_dm_average_mo_for_dft = 0.d0 + do i = 1, N_states + one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i) + enddo +END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ] +&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ] + BEGIN_DOC +! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft + END_DOC + implicit none + integer :: istate + double precision :: mo_alpha,mo_beta + + one_e_dm_alpha_ao_for_dft = 0.d0 + one_e_dm_beta_ao_for_dft = 0.d0 + do istate = 1, N_states + call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), & + size(one_e_dm_mo_alpha_for_dft,1), & + one_e_dm_alpha_ao_for_dft(1,1,istate), & + size(one_e_dm_alpha_ao_for_dft,1) ) + call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), & + size(one_e_dm_mo_beta_for_dft,1), & + one_e_dm_beta_ao_for_dft(1,1,istate), & + size(one_e_dm_beta_ao_for_dft,1) ) + enddo + +END_PROVIDER + + BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_one_det, (mo_num,mo_num, N_states)] +&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_one_det, (mo_num,mo_num, N_states)] + implicit none + BEGIN_DOC +! One body density matrix on the |MO| basis for a single determinant + END_DOC + integer :: i + one_body_dm_mo_alpha_one_det = 0.d0 + one_body_dm_mo_beta_one_det = 0.d0 + do i =1, elec_alpha_num + one_body_dm_mo_alpha_one_det(i,i, 1:N_states) = 1.d0 + enddo + do i =1, elec_beta_num + one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0 + enddo +END_PROVIDER diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg new file mode 100644 index 00000000..85c0203d --- /dev/null +++ b/src/determinants/EZFIO.cfg @@ -0,0 +1,97 @@ +[n_det_max] +type: Det_number_max +doc: Maximum number of determinants in the wave function +interface: ezfio,provider,ocaml +default: 1000000 + +[n_det_print_wf] +type: Det_number_max +doc: Maximum number of determinants to be printed with the program print_wf +interface: ezfio,provider,ocaml +default: 10000 + +[n_det_max_full] +type: Det_number_max +doc: Maximum number of determinants where |H| is fully diagonalized +interface: ezfio,provider,ocaml +default: 1000 + +[n_states] +type: States_number +doc: Number of states to consider +interface: ezfio,provider,ocaml +default: 1 + +[read_wf] +type: logical +doc: If |true|, read the wave function from the |EZFIO| file +interface: ezfio,provider,ocaml +default: False + +[s2_eig] +type: logical +doc: Force the wave function to be an eigenfunction of |S^2| +interface: ezfio,provider,ocaml +default: True + +[used_weight] +type: integer +doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi)) +interface: ezfio,provider,ocaml +default: 1 + +[threshold_generators] +type: Threshold +doc: Thresholds on generators (fraction of the square of the norm) +interface: ezfio,provider,ocaml +default: 0.99 + +[n_int] +interface: ezfio +doc: Number of integers required to represent bitstrings (set in module :ref:`bitmask`) +type: N_int_number + +[bit_kind] +interface: ezfio +doc: (set in module :ref:`bitmask`) +type: Bit_kind + +[mo_label] +interface: ezfio +doc: Label of the |MOs| on which the determinants are expressed +type: character*(64) + +[n_det] +interface: ezfio +doc: Number of determinants in the current wave function +type: integer + +[psi_coef] +interface: ezfio +doc: Coefficients of the wave function +type: double precision +size: (determinants.n_det,determinants.n_states) + +[psi_det] +interface: ezfio +doc: Determinants of the variational space +type: integer*8 +size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det) + +[expected_s2] +interface: ezfio +doc: Expected value of |S^2| +type: double precision + +[target_energy] +interface: ezfio,provider,ocaml +doc: Energy that should be obtained when truncating the wave function (optional) +type: Energy +default: 0. + +[state_average_weight] +type: double precision +doc: Weight of the states in state-average calculations. +interface: ezfio +size: (determinants.n_states) + diff --git a/src/determinants/NEED b/src/determinants/NEED new file mode 100644 index 00000000..d5ce1247 --- /dev/null +++ b/src/determinants/NEED @@ -0,0 +1,3 @@ +mo_basis +mo_one_e_ints +mo_two_e_ints diff --git a/src/determinants/README.rst b/src/determinants/README.rst new file mode 100644 index 00000000..244913b8 --- /dev/null +++ b/src/determinants/README.rst @@ -0,0 +1,21 @@ +============ +determinants +============ + +Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis. + +The main providers for this module are: + +* :option:`determinants n_states`: number of states to be computed +* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. +* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. + +The main routines for this module are: + +* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. +* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants. +* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. +* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. + + +For an example of how to use these routines and providers, take a look at :file:`example.irp.f`. diff --git a/src/determinants/connected_to_ref.irp.f b/src/determinants/connected_to_ref.irp.f new file mode 100644 index 00000000..c3760f69 --- /dev/null +++ b/src/determinants/connected_to_ref.irp.f @@ -0,0 +1,454 @@ +integer*8 function det_search_key(det,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Return an integer*8 corresponding to a determinant index for searching + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det(Nint,2) + integer :: i + i = shiftr(elec_alpha_num, bit_kind_shift)+1 + det_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8) +end + + +integer*8 function occ_pattern_search_key(det,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Return an integer*8 corresponding to a determinant index for searching + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det(Nint,2) + integer :: i + i = shiftr(elec_alpha_num, bit_kind_shift)+1 + occ_pattern_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8) +end + + + +logical function is_in_wavefunction(key,Nint) + use bitmasks + implicit none + BEGIN_DOC +! |true| if the determinant ``det`` is in the wave function + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint,2) + integer, external :: get_index_in_psi_det_sorted_bit + + !DIR$ FORCEINLINE + is_in_wavefunction = get_index_in_psi_det_sorted_bit(key,Nint) > 0 +end + +integer function get_index_in_psi_det_sorted_bit(key,Nint) + use bitmasks + BEGIN_DOC +! Returns the index of the determinant in the ``psi_det_sorted_bit`` array + END_DOC + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: i, ibegin, iend, istep, l + integer*8 :: det_ref, det_search + integer*8, external :: det_search_key + logical :: in_wavefunction + + in_wavefunction = .False. + get_index_in_psi_det_sorted_bit = 0 + ibegin = 1 + iend = N_det+1 + + !DIR$ FORCEINLINE + det_ref = det_search_key(key,Nint) + !DIR$ FORCEINLINE + det_search = det_search_key(psi_det_sorted_bit(1,1,1),Nint) + + istep = shiftr(iend-ibegin,1) + i=ibegin+istep + do while (istep > 0) + !DIR$ FORCEINLINE + det_search = det_search_key(psi_det_sorted_bit(1,1,i),Nint) + if ( det_search > det_ref ) then + iend = i + else if ( det_search == det_ref ) then + exit + else + ibegin = i + endif + istep = shiftr(iend-ibegin,1) + i = ibegin + istep + end do + + !DIR$ FORCEINLINE + do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref) + i = i-1 + if (i == 0) then + exit + endif + enddo + + if (i >= N_det) then + return + endif + + i += 1 + + !DIR$ FORCEINLINE + do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref) + if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. & + (key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then + continue + else + in_wavefunction = .True. + do l=2,Nint + if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. & + (key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then + in_wavefunction = .False. + endif + enddo + if (in_wavefunction) then + get_index_in_psi_det_sorted_bit = i +! exit + return + endif + endif + i += 1 + if (i > N_det) then +! exit + return + endif + + enddo + +! DEBUG is_in_wf +! if (in_wavefunction) then +! degree = 1 +! do i=1,N_det +! integer :: degree +! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int) +! if (degree == 0) then +! exit +! endif +! enddo +! if (degree /=0) then +! stop 'pouet 1' +! endif +! else +! do i=1,N_det +! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int) +! if (degree == 0) then +! stop 'pouet 2' +! endif +! enddo +! endif +! END DEBUG is_in_wf +end + + +logical function is_connected_to(key,keys,Nint,Ndet) + use bitmasks + implicit none + BEGIN_DOC +! Returns |true| if determinant ``key`` is connected to ``keys`` + END_DOC + integer, intent(in) :: Nint, Ndet + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: i, l + integer :: degree_x2 + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + is_connected_to = .false. + + do i=1,Ndet + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + do l=2,Nint + degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +& + popcnt(xor( key(l,2), keys(l,2,i))) + enddo + if (degree_x2 > 4) then + cycle + else + is_connected_to = .true. + return + endif + enddo +end + + + + +logical function is_connected_to_by_mono(key,keys,Nint,Ndet) + use bitmasks + implicit none + BEGIN_DOC +! Returns |true| is ``key`` is connected to ``keys`` by a single excitation. + END_DOC + integer, intent(in) :: Nint, Ndet + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: i, l + integer :: degree_x2 + + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + is_connected_to_by_mono = .false. + + do i=1,Ndet + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + do l=2,Nint + degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +& + popcnt(xor( key(l,2), keys(l,2,i))) + enddo + if (degree_x2 > 2) then + cycle + else + is_connected_to_by_mono = .true. + return + endif + enddo +end + + +integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet) + use bitmasks + implicit none + integer, intent(in) :: Nint, N_past_in, Ndet + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: N_past + integer :: i, l + integer :: degree_x2 + logical :: t + double precision :: hij_elec + + BEGIN_DOC + ! input : key : a given Slater determinant + ! + ! : keys: a list of Slater determinants + ! + ! : Ndet: the number of Slater determinants in keys + ! + ! : N_past_in the number of Slater determinants for the connectivity research + ! + ! output : 0 : key not connected to the N_past_in first Slater determinants in keys + ! + ! i : key is connected to determinant i of keys + ! + ! -i : key is the ith determinant of the reference wf keys + END_DOC + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + connected_to_ref = 0 + N_past = max(1,N_past_in) + if (Nint == 1) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + if (degree_x2 > 4) then + cycle + else + connected_to_ref = i + return + endif + enddo + + return + + + else if (Nint==2) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + & + popcnt(xor( key(2,1), keys(2,1,i))) + & + popcnt(xor( key(2,2), keys(2,2,i))) + if (degree_x2 > 4) then + cycle + else + connected_to_ref = i + return + endif + enddo + + return + + else if (Nint==3) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + & + popcnt(xor( key(2,1), keys(2,1,i))) + & + popcnt(xor( key(2,2), keys(2,2,i))) + & + popcnt(xor( key(3,1), keys(3,1,i))) + & + popcnt(xor( key(3,2), keys(3,2,i))) + if (degree_x2 > 4) then + cycle + else + connected_to_ref = i + return + endif + enddo + + return + + else + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + do l=2,Nint + degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +& + popcnt(xor( key(l,2), keys(l,2,i))) + if (degree_x2 > 4) then + exit + endif + enddo + if (degree_x2 > 4) then + cycle + else + connected_to_ref = i + return + endif + enddo + + endif + +end + + + +integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) + use bitmasks + implicit none + BEGIN_DOC +! Returns |true| is ``key`` is connected to the reference by a single excitation. + END_DOC + integer, intent(in) :: Nint, N_past_in, Ndet + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: N_past + integer :: i, l + integer :: degree_x2 + logical :: t + double precision :: hij_elec + + BEGIN_DOC + ! input : key : a given Slater determinant + ! + ! : keys: a list of Slater determinants + ! + ! : Ndet: the number of Slater determinants in keys + ! + ! : N_past_in the number of Slater determinants for the connectivity research + ! + ! output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys + ! + ! i : key is connected by a MONO EXCITATION to determinant i of keys + ! + ! -i : key is the ith determinant of the reference wf keys + END_DOC + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + connected_to_ref_by_mono = 0 + N_past = max(1,N_past_in) + if (Nint == 1) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + if (degree_x2 > 3.and. degree_x2 <5) then + cycle + else if (degree_x2 == 4)then + cycle + else if(degree_x2 == 2)then + connected_to_ref_by_mono = i + return + endif + enddo + + return + + + else if (Nint==2) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + & + popcnt(xor( key(2,1), keys(2,1,i))) + & + popcnt(xor( key(2,2), keys(2,2,i))) + if (degree_x2 > 3.and. degree_x2 <5) then + cycle + else if (degree_x2 == 4)then + cycle + else if(degree_x2 == 2)then + connected_to_ref_by_mono = i + return + endif + enddo + + return + + else if (Nint==3) then + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + & + popcnt(xor( key(2,1), keys(2,1,i))) + & + popcnt(xor( key(2,2), keys(2,2,i))) + & + popcnt(xor( key(3,1), keys(3,1,i))) + & + popcnt(xor( key(3,2), keys(3,2,i))) + if (degree_x2 > 3.and. degree_x2 <5) then + cycle + else if (degree_x2 == 4)then + cycle + else if(degree_x2 == 2)then + connected_to_ref_by_mono = i + return + endif + enddo + + return + + else + + do i=N_past-1,1,-1 + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + do l=2,Nint + degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +& + popcnt(xor( key(l,2), keys(l,2,i))) + enddo + if (degree_x2 > 3.and. degree_x2 <5) then + cycle + else if (degree_x2 == 4)then + cycle + else if(degree_x2 == 2)then + connected_to_ref_by_mono = i + return + endif + enddo + + endif + +end + + diff --git a/src/determinants/create_excitations.irp.f b/src/determinants/create_excitations.irp.f new file mode 100644 index 00000000..d1bd0dd4 --- /dev/null +++ b/src/determinants/create_excitations.irp.f @@ -0,0 +1,67 @@ +subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) + implicit none + BEGIN_DOC + ! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin + ! on key_in + ! ispin = 1 == alpha + ! ispin = 2 == beta + ! i_ok = 1 == the excitation is possible + ! i_ok = -1 == the excitation is not possible + END_DOC + integer, intent(in) :: i_hole,i_particle,ispin + integer(bit_kind), intent(inout) :: key_in(N_int,2) + integer, intent(out) :: i_ok + integer :: k,j,i + use bitmasks + ASSERT (i_hole > 0 ) + ASSERT (i_particle <= mo_num) + i_ok = 1 + ! hole + k = shiftr(i_hole-1,bit_kind_shift)+1 + j = i_hole-shiftl(k-1,bit_kind_shift)-1 + key_in(k,ispin) = ibclr(key_in(k,ispin),j) + + ! particle + k = shiftr(i_particle-1,bit_kind_shift)+1 + j = i_particle-shiftl(k-1,bit_kind_shift)-1 + key_in(k,ispin) = ibset(key_in(k,ispin),j) + integer :: n_elec_tmp + n_elec_tmp = 0 + do i = 1, N_int + n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2)) + enddo + if(n_elec_tmp .ne. elec_num)then + !print*, n_elec_tmp,elec_num + !call debug_det(key_in,N_int) + i_ok = -1 + endif +end + + +logical function is_spin_flip_possible(key_in,i_flip,ispin) + implicit none + BEGIN_DOC + ! returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible + ! on key_in + END_DOC + integer, intent(in) :: i_flip,ispin + integer(bit_kind), intent(in) :: key_in(N_int,2) + integer :: k,j,i + integer(bit_kind) :: key_tmp(N_int,2) + is_spin_flip_possible = .False. + key_tmp = 0_bit_kind + k = shiftr(i_flip-1,bit_kind_shift)+1 + j = i_flip-shiftl(k-1,bit_kind_shift)-1 + key_tmp(k,1) = ibset(key_tmp(k,1),j) + integer :: other_spin(2) + other_spin(1) = 2 + other_spin(2) = 1 + if(popcnt(iand(key_tmp(k,1),key_in(k,ispin))) == 1 .and. popcnt(iand(key_tmp(k,1),key_in(k,other_spin(ispin)))) == 0 )then + ! There is a spin "ispin" in the orbital i_flip AND There is no electron of opposit spin in the same orbital "i_flip" + is_spin_flip_possible = .True. + return + else + return + endif +end + diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f new file mode 100644 index 00000000..bc5f45b5 --- /dev/null +++ b/src/determinants/density_matrix.irp.f @@ -0,0 +1,405 @@ + BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha_average, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta_average, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! $\alpha$ and $\beta$ one-body density matrix for each state + END_DOC + integer :: i + one_e_dm_mo_alpha_average = 0.d0 + one_e_dm_mo_beta_average = 0.d0 + do i = 1,N_states + one_e_dm_mo_alpha_average(:,:) += one_e_dm_mo_alpha(:,:,i) * state_average_weight(i) + one_e_dm_mo_beta_average(:,:) += one_e_dm_mo_beta(:,:,i) * state_average_weight(i) + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, one_e_dm_mo_diff, (mo_num,mo_num,2:N_states) ] + implicit none + BEGIN_DOC + ! Difference of the one-body density matrix with respect to the ground state + END_DOC + integer :: i,j, istate + + do istate=2,N_states + do j=1,mo_num + do i=1,mo_num + one_e_dm_mo_diff(i,j,istate) = & + one_e_dm_mo_alpha(i,j,istate) - one_e_dm_mo_alpha(i,j,1) +& + one_e_dm_mo_beta (i,j,istate) - one_e_dm_mo_beta (i,j,1) + enddo + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, one_e_dm_mo_spin_index, (mo_num,mo_num,N_states,2) ] + implicit none + integer :: i,j,ispin,istate + ispin = 1 + do istate = 1, N_states + do j = 1, mo_num + do i = 1, mo_num + one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_alpha(i,j,istate) + enddo + enddo + enddo + + ispin = 2 + do istate = 1, N_states + do j = 1, mo_num + do i = 1, mo_num + one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_beta(i,j,istate) + enddo + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, one_e_dm_dagger_mo_spin_index, (mo_num,mo_num,N_states,2) ] + implicit none + integer :: i,j,ispin,istate + ispin = 1 + do istate = 1, N_states + do j = 1, mo_num + one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_alpha(j,j,istate) + do i = j+1, mo_num + one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate) + one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate) + enddo + enddo + enddo + + ispin = 2 + do istate = 1, N_states + do j = 1, mo_num + one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_beta(j,j,istate) + do i = j+1, mo_num + one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_beta(i,j,istate) + one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_beta(i,j,istate) + enddo + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha, (mo_num,mo_num,N_states) ] +&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta, (mo_num,mo_num,N_states) ] + implicit none + BEGIN_DOC + ! $\alpha$ and $\beta$ one-body density matrix for each state + END_DOC + + integer :: j,k,l,m,k_a,k_b + integer :: occ(N_int*bit_kind_size,2) + double precision :: ck, cl, ckl + double precision :: phase + integer :: h1,h2,p1,p2,s1,s2, degree + integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) + integer :: exc(0:2,2),n_occ(2) + double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:) + integer :: krow, kcol, lrow, lcol + + PROVIDE psi_det + + one_e_dm_mo_alpha = 0.d0 + one_e_dm_mo_beta = 0.d0 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,& + !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& + !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, & + !$OMP elec_beta_num,one_e_dm_mo_alpha,one_e_dm_mo_beta,N_det,& + !$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,& + !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,& + !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,& + !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,& + !$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) + allocate(tmp_a(mo_num,mo_num,N_states), tmp_b(mo_num,mo_num,N_states) ) + tmp_a = 0.d0 + !$OMP DO SCHEDULE(dynamic,64) + do k_a=1,N_det + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + ! ------------- + + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + do m=1,N_states + ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,m) + do l=1,elec_alpha_num + j = occ(l,1) + tmp_a(j,j,m) += ck + enddo + enddo + + if (k_a == N_det) cycle + l = k_a+1 + lrow = psi_bilinear_matrix_rows(l) + lcol = psi_bilinear_matrix_columns(l) + ! Fix beta determinant, loop over alphas + do while ( lcol == kcol ) + tmp_det2(:) = psi_det_alpha_unique(:, lrow) + call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int) + if (degree == 1) then + exc = 0 + call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) + call decode_exc_spin(exc,h1,p1,h2,p2) + do m=1,N_states + ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase + tmp_a(h1,p1,m) += ckl + tmp_a(p1,h1,m) += ckl + enddo + endif + l = l+1 + if (l>N_det) exit + lrow = psi_bilinear_matrix_rows(l) + lcol = psi_bilinear_matrix_columns(l) + enddo + + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + one_e_dm_mo_alpha(:,:,:) = one_e_dm_mo_alpha(:,:,:) + tmp_a(:,:,:) + !$OMP END CRITICAL + deallocate(tmp_a) + + tmp_b = 0.d0 + !$OMP DO SCHEDULE(dynamic,64) + do k_b=1,N_det + krow = psi_bilinear_matrix_transp_rows(k_b) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_transp_columns(k_b) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + ! ------------- + + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + do m=1,N_states + ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,m) + do l=1,elec_beta_num + j = occ(l,2) + tmp_b(j,j,m) += ck + enddo + enddo + + if (k_b == N_det) cycle + l = k_b+1 + lrow = psi_bilinear_matrix_transp_rows(l) + lcol = psi_bilinear_matrix_transp_columns(l) + ! Fix beta determinant, loop over alphas + do while ( lrow == krow ) + tmp_det2(:) = psi_det_beta_unique(:, lcol) + call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int) + if (degree == 1) then + exc = 0 + call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) + call decode_exc_spin(exc,h1,p1,h2,p2) + do m=1,N_states + ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase + tmp_b(h1,p1,m) += ckl + tmp_b(p1,h1,m) += ckl + enddo + endif + l = l+1 + if (l>N_det) exit + lrow = psi_bilinear_matrix_transp_rows(l) + lcol = psi_bilinear_matrix_transp_columns(l) + enddo + + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + one_e_dm_mo_beta(:,:,:) = one_e_dm_mo_beta(:,:,:) + tmp_b(:,:,:) + !$OMP END CRITICAL + + deallocate(tmp_b) + !$OMP END PARALLEL + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, one_e_dm_mo, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! One-body density matrix + END_DOC + one_e_dm_mo = one_e_dm_mo_alpha_average + one_e_dm_mo_beta_average +END_PROVIDER + +BEGIN_PROVIDER [ double precision, one_e_spin_density_mo, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! $\rho(\alpha) - \rho(\beta)$ + END_DOC + one_e_spin_density_mo = one_e_dm_mo_alpha_average - one_e_dm_mo_beta_average +END_PROVIDER + +subroutine set_natural_mos + implicit none + BEGIN_DOC + ! Set natural orbitals, obtained by diagonalization of the one-body density matrix + ! in the |MO| basis + END_DOC + character*(64) :: label + double precision, allocatable :: tmp(:,:) + + label = "Natural" + call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label) + soft_touch mo_occ + +end +subroutine save_natural_mos + implicit none + BEGIN_DOC + ! Save natural orbitals, obtained by diagonalization of the one-body density matrix in + ! the |MO| basis + END_DOC + call set_natural_mos + call save_mos + +end + + +BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weight of the states in the selection : $\frac{1}{c_0^2}$. + END_DOC + if (N_states > 1) then + integer :: i + double precision :: c + do i=1,N_states + c0_weight(i) = 1.d-31 + c = maxval(psi_coef(:,i) * psi_coef(:,i)) + c0_weight(i) = 1.d0/(c+1.d-20) + enddo + c = 1.d0/minval(c0_weight(:)) + do i=1,N_states + c0_weight(i) = c0_weight(i) * c + enddo + else + c0_weight = 1.d0 + endif + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights in the state-average calculation of the density matrix + END_DOC + logical :: exists + + state_average_weight(:) = 1.d0 + if (used_weight == 0) then + state_average_weight(:) = c0_weight(:) + else if (used_weight == 1) then + state_average_weight(:) = 1./N_states + else + call ezfio_has_determinants_state_average_weight(exists) + if (exists) then + call ezfio_get_determinants_state_average_weight(state_average_weight) + endif + endif + state_average_weight(:) = state_average_weight(:)+1.d-31 + state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:))) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, one_e_spin_density_ao, (ao_num,ao_num) ] + BEGIN_DOC + ! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$ + END_DOC + implicit none + integer :: i,j,k,l + double precision :: dm_mo + + one_e_spin_density_ao = 0.d0 + do k = 1, ao_num + do l = 1, ao_num + do i = 1, mo_num + do j = 1, mo_num + dm_mo = one_e_spin_density_mo(j,i) + ! if(dabs(dm_mo).le.1.d-10)cycle + one_e_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo + + enddo + enddo + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_e_dm_ao_alpha, (ao_num,ao_num) ] +&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta, (ao_num,ao_num) ] + BEGIN_DOC + ! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$. + END_DOC + implicit none + integer :: i,j,k,l + double precision :: mo_alpha,mo_beta + + one_e_dm_ao_alpha = 0.d0 + one_e_dm_ao_beta = 0.d0 + do k = 1, ao_num + do l = 1, ao_num + do i = 1, mo_num + do j = 1, mo_num + mo_alpha = one_e_dm_mo_alpha_average(j,i) + mo_beta = one_e_dm_mo_beta_average(j,i) + ! if(dabs(dm_mo).le.1.d-10)cycle + one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha + one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta + enddo + enddo + enddo + enddo + +END_PROVIDER + + +subroutine get_occupation_from_dets(istate,occupation) + implicit none + double precision, intent(out) :: occupation(mo_num) + integer, intent(in) :: istate + BEGIN_DOC + ! Returns the average occupation of the MOs + END_DOC + integer :: i,j, ispin + integer :: list(N_int*bit_kind_size,2) + integer :: n_elements(2) + double precision :: c, norm_2 + ASSERT (istate > 0) + ASSERT (istate <= N_states) + + occupation = 0.d0 + double precision, external :: u_dot_u + + norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det) + + do i=1,N_det + c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2 + call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) + do ispin=1,2 + do j=1,n_elements(ispin) + ASSERT ( list(j,ispin) < mo_num ) + occupation( list(j,ispin) ) += c + enddo + enddo + enddo +end + diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f new file mode 100644 index 00000000..cbb013ec --- /dev/null +++ b/src/determinants/determinants.irp.f @@ -0,0 +1,885 @@ +use bitmasks + +BEGIN_PROVIDER [ character*(64), diag_algorithm ] + implicit none + BEGIN_DOC + ! Diagonalization algorithm (Davidson or Lapack) + END_DOC + if (N_det > N_det_max_full) then + diag_algorithm = "Davidson" + else + diag_algorithm = "Lapack" + endif + + if (N_det < N_states) then + diag_algorithm = "Lapack" + endif +END_PROVIDER + + +BEGIN_PROVIDER [ integer, N_det ] + implicit none + BEGIN_DOC + ! Number of determinants in the wave function + END_DOC + logical :: exists + character*(64) :: label + PROVIDE read_wf mo_label ezfio_filename nproc + if (mpi_master) then + if (read_wf) then + call ezfio_has_determinants_n_det(exists) + if (exists) then + call ezfio_has_determinants_mo_label(exists) + if (exists) then + call ezfio_get_determinants_mo_label(label) + exists = (label == mo_label) + endif + endif + if (exists) then + call ezfio_get_determinants_n_det(N_det) + else + N_det = 1 + endif + else + N_det = 1 + endif + call write_int(6,N_det,'Number of determinants') + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( N_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read N_det with MPI' + endif + IRP_ENDIF + + ASSERT (N_det > 0) +END_PROVIDER + +BEGIN_PROVIDER [integer, max_degree_exc] + implicit none + integer :: i,degree + max_degree_exc = 0 + BEGIN_DOC + ! Maximum degree of excitation in the wave function with respect to the Hartree-Fock + ! determinant. + END_DOC + do i = 1, N_det + call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int) + if(degree.gt.max_degree_exc)then + max_degree_exc= degree + endif + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer, psi_det_size ] + implicit none + BEGIN_DOC + ! Size of the psi_det and psi_coef arrays + END_DOC + PROVIDE ezfio_filename + logical :: exists + if (mpi_master) then + call ezfio_has_determinants_n_det(exists) + if (exists) then + call ezfio_get_determinants_n_det(psi_det_size) + else + psi_det_size = 1 + endif + psi_det_size = max(psi_det_size,100000) + call write_int(6,psi_det_size,'Dimension of the psi arrays') + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read psi_det_size with MPI' + endif + IRP_ENDIF + + +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] + implicit none + BEGIN_DOC + ! The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file + ! is empty. + END_DOC + integer :: i + logical :: exists + character*(64) :: label + + PROVIDE read_wf N_det mo_label ezfio_filename HF_bitmask mo_coef + psi_det = 0_bit_kind + if (mpi_master) then + if (read_wf) then + call ezfio_has_determinants_N_int(exists) + if (exists) then + call ezfio_has_determinants_bit_kind(exists) + if (exists) then + call ezfio_has_determinants_N_det(exists) + if (exists) then + call ezfio_has_determinants_N_states(exists) + if (exists) then + call ezfio_has_determinants_psi_det(exists) + if (exists) then + call ezfio_has_determinants_mo_label(exists) + if (exists) then + call ezfio_get_determinants_mo_label(label) + exists = (label == mo_label) + endif + endif + endif + endif + endif + endif + + if (exists) then + call read_dets(psi_det,N_int,N_det) + print *, 'Read psi_det' + else + psi_det = 0_bit_kind + do i=1,N_int + psi_det(i,1,1) = HF_bitmask(i,1) + psi_det(i,2,1) = HF_bitmask(i,2) + enddo + endif + else + psi_det = 0_bit_kind + do i=1,N_int + psi_det(i,1,1) = HF_bitmask(i,1) + psi_det(i,2,1) = HF_bitmask(i,2) + enddo + endif + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( psi_det, N_int*2*N_det, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read psi_det with MPI' + endif + IRP_ENDIF + + +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file + ! is empty. + END_DOC + + integer :: i,k, N_int2 + logical :: exists + character*(64) :: label + + PROVIDE read_wf N_det mo_label ezfio_filename + psi_coef = 0.d0 + do i=1,min(N_states,psi_det_size) + psi_coef(i,i) = 1.d0 + enddo + + if (mpi_master) then + if (read_wf) then + call ezfio_has_determinants_psi_coef(exists) + if (exists) then + call ezfio_has_determinants_mo_label(exists) + if (exists) then + call ezfio_get_determinants_mo_label(label) + exists = (label == mo_label) + endif + endif + + if (exists) then + + double precision, allocatable :: psi_coef_read(:,:) + allocate (psi_coef_read(N_det,N_states)) + print *, 'Read psi_coef', N_det, N_states + call ezfio_get_determinants_psi_coef(psi_coef_read) + do k=1,N_states + do i=1,N_det + psi_coef(i,k) = psi_coef_read(i,k) + enddo + enddo + deallocate(psi_coef_read) + + endif + endif + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( psi_coef, size(psi_coef), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read psi_coef with MPI' + endif + IRP_ENDIF + + + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] + implicit none + BEGIN_DOC + ! Contribution of determinants to the state-averaged density. + END_DOC + integer :: i,j,k + double precision :: f + + psi_average_norm_contrib(:) = 0.d0 + do k=1,N_states + do i=1,N_det + psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + & + psi_coef(i,k)*psi_coef(i,k)*state_average_weight(k) + enddo + enddo + f = 1.d0/sum(psi_average_norm_contrib(1:N_det)) + do i=1,N_det + psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f + enddo +END_PROVIDER + + + +!==============================================================================! +! ! +! Sorting providers ! +! ! +!==============================================================================! + + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ] +&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ] + implicit none + BEGIN_DOC + ! Wave function sorted by determinants contribution to the norm (state-averaged) + ! + ! psi_det_sorted_order(i) -> k : index in psi_det + END_DOC + integer :: i,j,k + integer, allocatable :: iorder(:) + allocate ( iorder(N_det) ) + do i=1,N_det + psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib(i) + iorder(i) = i + enddo + call dsort(psi_average_norm_contrib_sorted,iorder,N_det) + do i=1,N_det + do j=1,N_int + psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i)) + psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i)) + enddo + do k=1,N_states + psi_coef_sorted(i,k) = psi_coef(iorder(i),k) + enddo + psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i) + enddo + do i=1,N_det + psi_det_sorted_order(iorder(i)) = i + enddo + + psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind + psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0 + psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0 + psi_det_sorted_order(N_det+1:psi_det_size) = 0 + + deallocate(iorder) + +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation. + ! They are sorted by determinants interpreted as integers. Useful + ! to accelerate the search of a random determinant in the wave + ! function. + END_DOC + + call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), & + psi_det_sorted_bit, psi_coef_sorted_bit, N_states) + +END_PROVIDER + +subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st) + use bitmasks + implicit none + integer, intent(in) :: Ndet, N_st, sze + integer(bit_kind), intent(in) :: det_in (N_int,2,sze) + double precision , intent(in) :: coef_in(sze,N_st) + integer(bit_kind), intent(out) :: det_out (N_int,2,sze) + double precision , intent(out) :: coef_out(sze,N_st) + BEGIN_DOC + ! Determinants are sorted according to their :c:func:`det_search_key`. + ! Useful to accelerate the search of a random determinant in the wave + ! function. + ! + ! /!\ The first dimension of coef_out and coef_in need to be psi_det_size + ! + END_DOC + integer :: i,j,k + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: det_search_key + + allocate ( iorder(Ndet), bit_tmp(Ndet) ) + + do i=1,Ndet + iorder(i) = i + !$DIR FORCEINLINE + bit_tmp(i) = det_search_key(det_in(1,1,i),N_int) + enddo + call i8sort(bit_tmp,iorder,Ndet) + !DIR$ IVDEP + do i=1,Ndet + do j=1,N_int + det_out(j,1,i) = det_in(j,1,iorder(i)) + det_out(j,2,i) = det_in(j,2,iorder(i)) + enddo + do k=1,N_st + coef_out(i,k) = coef_in(iorder(i),k) + enddo + enddo + + deallocate(iorder, bit_tmp) + +end + + + + BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ] +&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ] +&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ] +&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ] + implicit none + BEGIN_DOC + ! Max and min values of the coefficients + END_DOC + integer :: i + do i=1,N_states + psi_coef_min(i) = minval(psi_coef(:,i)) + psi_coef_max(i) = maxval(psi_coef(:,i)) + abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) ) + abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) ) + call write_double(6,psi_coef_max(i), 'Max coef') + call write_double(6,psi_coef_min(i), 'Min coef') + call write_double(6,abs_psi_coef_max(i), 'Max abs coef') + call write_double(6,abs_psi_coef_min(i), 'Min abs coef') + enddo + +END_PROVIDER + + +!==============================================================================! +! ! +! Read/write routines ! +! ! +!==============================================================================! + +subroutine read_dets(det,Nint,Ndet) + use bitmasks + implicit none + BEGIN_DOC + ! Reads the determinants from the |EZFIO| file + END_DOC + + integer, intent(in) :: Nint,Ndet + integer(bit_kind), intent(out) :: det(Nint,2,Ndet) + integer*8, allocatable :: psi_det_read(:,:,:) + double precision, allocatable :: psi_coef_read(:,:) + integer*8 :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + integer :: N_int2 + integer :: i,k + equivalence (det_8, det_bk) + + call ezfio_get_determinants_N_int(N_int2) + ASSERT (N_int2 == Nint) + call ezfio_get_determinants_bit_kind(k) + ASSERT (k == bit_kind) + + N_int2 = (Nint*bit_kind)/8 + allocate (psi_det_read(N_int2,2,Ndet)) + call ezfio_get_determinants_psi_det (psi_det_read) + do i=1,Ndet + do k=1,N_int2 + det_8(k) = psi_det_read(k,1,i) + enddo + do k=1,Nint + det(k,1,i) = det_bk(k) + enddo + do k=1,N_int2 + det_8(k) = psi_det_read(k,2,i) + enddo + do k=1,Nint + det(k,2,i) = det_bk(k) + enddo + enddo + deallocate(psi_det_read) + +end + +subroutine save_ref_determinant + implicit none + use bitmasks + double precision :: buffer(1,N_states) + buffer = 0.d0 + buffer(1,1) = 1.d0 + call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer) +end + + + + +subroutine save_wavefunction_truncated(thr) + implicit none + double precision, intent(in) :: thr + use bitmasks + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + integer :: N_det_save,i + N_det_save = N_det + do i=1,N_det + if (psi_average_norm_contrib_sorted(i) < thr) then + N_det_save = i + exit + endif + enddo + if (mpi_master) then + call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + endif +end + +subroutine save_wavefunction + implicit none + use bitmasks + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + + ! Trick to avoid re-reading the wave function every time N_det changes + read_wf = .False. + + if (N_det < N_states) then + return + endif + if (mpi_master) then + call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + endif +end + + +subroutine save_wavefunction_unsorted + implicit none + use bitmasks + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + if (mpi_master) then + call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef) + endif +end + +subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) + implicit none + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + use bitmasks + include 'constants.include.F' + integer, intent(in) :: ndet,nstates,dim_psicoef + integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) + double precision, intent(in) :: psicoef(dim_psicoef,nstates) + integer*8, allocatable :: psi_det_save(:,:,:) + double precision, allocatable :: psi_coef_save(:,:) + + integer :: i,j,k + + if (mpi_master) then + call ezfio_set_determinants_N_int(N_int) + call ezfio_set_determinants_bit_kind(bit_kind) + call ezfio_set_determinants_N_det(ndet) + call ezfio_set_determinants_n_states(nstates) + call ezfio_set_determinants_mo_label(mo_label) + + allocate (psi_det_save(N_int,2,ndet)) + do i=1,ndet + do j=1,2 + do k=1,N_int + psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8) + enddo + enddo + enddo + call ezfio_set_determinants_psi_det(psi_det_save) + deallocate (psi_det_save) + + allocate (psi_coef_save(ndet,nstates)) + double precision :: accu_norm + do k=1,nstates + do i=1,ndet + psi_coef_save(i,k) = psicoef(i,k) + enddo + call normalize(psi_coef_save(1,k),ndet) + enddo + + call ezfio_set_determinants_psi_coef(psi_coef_save) + deallocate (psi_coef_save) + call write_int(6,ndet,'Saved determinants') + endif +end + + + +subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save) + implicit none + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + use bitmasks + integer, intent(in) :: ndet,nstates + integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) + double precision, intent(in) :: psicoef(ndet,nstates) + integer, intent(in) :: index_det_save(ndet) + integer, intent(in) :: ndetsave + integer*8, allocatable :: psi_det_save(:,:,:) + double precision, allocatable :: psi_coef_save(:,:) + integer*8 :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + integer :: N_int2 + equivalence (det_8, det_bk) + + integer :: i,k + + call ezfio_set_determinants_N_int(N_int) + call ezfio_set_determinants_bit_kind(bit_kind) + call ezfio_set_determinants_N_det(ndetsave) + call ezfio_set_determinants_n_states(nstates) + call ezfio_set_determinants_mo_label(mo_label) + + N_int2 = (N_int*bit_kind)/8 + allocate (psi_det_save(N_int2,2,ndetsave)) + do i=1,ndetsave + do k=1,N_int + det_bk(k) = psidet(k,1,index_det_save(i)) + enddo + do k=1,N_int2 + psi_det_save(k,1,i) = det_8(k) + enddo + do k=1,N_int + det_bk(k) = psidet(k,2,index_det_save(i)) + enddo + do k=1,N_int2 + psi_det_save(k,2,i) = det_8(k) + enddo + enddo + call ezfio_set_determinants_psi_det(psi_det_save) + deallocate (psi_det_save) + + allocate (psi_coef_save(ndetsave,nstates)) + double precision :: accu_norm(nstates) + accu_norm = 0.d0 + do k=1,nstates + do i=1,ndetsave + accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k) + psi_coef_save(i,k) = psicoef(index_det_save(i),k) + enddo + enddo + do k = 1, nstates + accu_norm(k) = 1.d0/dsqrt(accu_norm(k)) + enddo + do k=1,nstates + do i=1,ndetsave + psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k) + enddo + enddo + + call ezfio_set_determinants_psi_coef(psi_coef_save) + call write_int(6,ndet,'Saved determinants') + deallocate (psi_coef_save) +end + + +logical function detEq(a,b,Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2) + integer :: ni, i + + detEq = .false. + do i=1,2 + do ni=1,Nint + if(a(ni,i) /= b(ni,i)) return + end do + end do + detEq = .true. +end function + + +integer function detCmp(a,b,Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2) + integer :: ni, i + + detCmp = 0 + do i=1,2 + do ni=Nint,1,-1 + + if(a(ni,i) < b(ni,i)) then + detCmp = -1 + return + else if(a(ni,i) > b(ni,i)) then + detCmp = 1 + return + end if + + end do + end do +end function + + +subroutine apply_excitation(det, exc, res, ok, Nint) + use bitmasks + implicit none + + integer, intent(in) :: Nint + integer, intent(in) :: exc(0:2,2,2) + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: h1,p1,h2,p2,s1,s2,degree + integer :: ii, pos + + + ok = .false. + degree = exc(0,1,1) + exc(0,1,2) + + ! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + ! INLINE + select case(degree) + case(2) + if (exc(0,1,1) == 2) then + h1 = exc(1,1,1) + h2 = exc(2,1,1) + p1 = exc(1,2,1) + p2 = exc(2,2,1) + s1 = 1 + s2 = 1 + else if (exc(0,1,2) == 2) then + h1 = exc(1,1,2) + h2 = exc(2,1,2) + p1 = exc(1,2,2) + p2 = exc(2,2,2) + s1 = 2 + s2 = 2 + else + h1 = exc(1,1,1) + h2 = exc(1,1,2) + p1 = exc(1,2,1) + p2 = exc(1,2,2) + s1 = 1 + s2 = 2 + endif + case(1) + if (exc(0,1,1) == 1) then + h1 = exc(1,1,1) + h2 = 0 + p1 = exc(1,2,1) + p2 = 0 + s1 = 1 + s2 = 0 + else + h1 = exc(1,1,2) + h2 = 0 + p1 = exc(1,2,2) + p2 = 0 + s1 = 2 + s2 = 0 + endif + case(0) + h1 = 0 + p1 = 0 + h2 = 0 + p2 = 0 + s1 = 0 + s2 = 0 + case default + print *, degree + print *, "apply ex" +! print *, 1.d0/0.d0 ! For traceback + STOP + end select + ! END INLINE + + res = det + + ii = shiftr(h1-1,bit_kind_shift) + 1 + pos = h1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return + res(ii, s1) = ibclr(res(ii, s1), pos) + + ii = shiftr(p1-1,bit_kind_shift) + 1 + pos = p1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1),shiftl(1_bit_kind, pos)) /= 0_8) return + res(ii, s1) = ibset(res(ii, s1), pos) + + if(degree == 2) then + ii = shiftr(h2-1,bit_kind_shift) + 1 + pos = h2-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return + res(ii, s2) = ibclr(res(ii, s2), pos) + + ii = shiftr(p2-1,bit_kind_shift) + 1 + pos = p2-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return + res(ii, s2) = ibset(res(ii, s2), pos) + endif + ok = .true. +end subroutine + + +subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer, intent(in) :: s1, p1, s2, p2 + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: ii, pos + + ok = .false. + res = det + + if(p1 /= 0) then + ii =shiftr(p1-1,bit_kind_shift) + 1 + pos = p1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return + res(ii, s1) = ibset(res(ii, s1), pos) + end if + + ii = shiftr(p2-1,bit_kind_shift) + 1 + pos = p2-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return + res(ii, s2) = ibset(res(ii, s2), pos) + + ok = .true. +end subroutine + + +subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer, intent(in) :: s1, h1, s2, h2 + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: ii, pos + + ok = .false. + res = det + + if(h1 /= 0) then + ii = shiftr(h1-1,bit_kind_shift) + 1 + pos = h1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return + res(ii, s1) = ibclr(res(ii, s1), pos) + end if + + ii = shiftr(h2-1,bit_kind_shift) + 1 + pos = h2-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return + res(ii, s2) = ibclr(res(ii, s2), pos) + + ok = .true. +end subroutine + +subroutine apply_particle(det, s1, p1, res, ok, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer, intent(in) :: s1, p1 + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: ii, pos + + ok = .false. + res = det + + ii = shiftr(p1-1,bit_kind_shift) + 1 + pos = p1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return + res(ii, s1) = ibset(res(ii, s1), pos) + + ok = .true. +end subroutine + + +subroutine apply_hole(det, s1, h1, res, ok, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer, intent(in) :: s1, h1 + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: ii, pos + + ok = .false. + res = det + + ii = shiftr(h1-1,bit_kind_shift) + 1 + pos = h1-1-shiftl(ii-1,bit_kind_shift) + if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return + res(ii, s1) = ibclr(res(ii, s1), pos) + + ok = .true. +end subroutine + + + +BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ] + implicit none + BEGIN_DOC + ! $\langle i|h|i \rangle$ for all determinants. + END_DOC + integer :: i,j + double precision, external :: diag_H_mat_elem + do i=1,N_det + psi_det_Hii(i) = diag_H_mat_elem(psi_det(1,1,i),N_int) + enddo +END_PROVIDER + + diff --git a/src/determinants/determinants_bitmasks.irp.f b/src/determinants/determinants_bitmasks.irp.f new file mode 100644 index 00000000..c7f1073f --- /dev/null +++ b/src/determinants/determinants_bitmasks.irp.f @@ -0,0 +1,60 @@ +use bitmasks + +integer, parameter :: hole_ = 1 +integer, parameter :: particle_ = 2 +integer, parameter :: hole2_ = 3 +integer, parameter :: particle2_= 4 + +BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ] + implicit none + BEGIN_DOC + ! Number of single excitation bitmasks + END_DOC + N_single_exc_bitmasks = 1 + !TODO : Read from input! +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ] + implicit none + BEGIN_DOC + ! single_exc_bitmask(:,1,i) is the bitmask for holes + ! + ! single_exc_bitmask(:,2,i) is the bitmask for particles + ! + ! for a given couple of hole/particle excitations i. + END_DOC + + single_exc_bitmask(:,hole_,1) = HF_bitmask(:,1) + single_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2)) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ] + implicit none + BEGIN_DOC + ! Number of double excitation bitmasks + END_DOC + N_double_exc_bitmasks = 1 +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ] + implicit none + BEGIN_DOC + ! double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 + ! + ! double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 + ! + ! double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 + ! + ! double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 + ! + ! for a given couple of hole/particle excitations i. + END_DOC + + double_exc_bitmask(:,hole_,1) = HF_bitmask(:,1) + double_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2)) + double_exc_bitmask(:,hole2_,1) = HF_bitmask(:,1) + double_exc_bitmask(:,particle2_,1) = not(HF_bitmask(:,2)) + +END_PROVIDER + diff --git a/src/determinants/energy.irp.f b/src/determinants/energy.irp.f new file mode 100644 index 00000000..63be7971 --- /dev/null +++ b/src/determinants/energy.irp.f @@ -0,0 +1,31 @@ +BEGIN_PROVIDER [ double precision, diagonal_H_matrix_on_psi_det, (N_det) ] + implicit none + BEGIN_DOC + ! Diagonal of the Hamiltonian ordered as psi_det + END_DOC + double precision, external :: diag_h_mat_elem + integer :: i + + do i=1,N_det + diagonal_H_matrix_on_psi_det(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, barycentric_electronic_energy, (N_states) ] + implicit none + BEGIN_DOC + ! $E_n = \sum_i {c_i^{(n)}}^2 H_{ii}$ + END_DOC + integer :: istate,i + + barycentric_electronic_energy(:) = 0.d0 + + do istate=1,N_states + do i=1,N_det + barycentric_electronic_energy(istate) += psi_coef(i,istate)*psi_coef(i,istate)*diagonal_H_matrix_on_psi_det(i) + enddo + enddo + +END_PROVIDER + diff --git a/src/determinants/example.irp.f b/src/determinants/example.irp.f new file mode 100644 index 00000000..c8571995 --- /dev/null +++ b/src/determinants/example.irp.f @@ -0,0 +1,165 @@ +subroutine example_determinants + use bitmasks ! you need to include the bitmasks_module.f90 features + implicit none + BEGIN_DOC + ! subroutine that illustrates the main features available in determinants + END_DOC + print*,'a determinant is stored as a binary representation of the occupancy of the spatial orbitals' + print*,'see the bitmask module for more information about that ' + print*,'a spin determinant is an array of (N_int) integers of type bit_kind (see bitmask for more information)' + print*,'A determinant containing alpha and beta electrons is an array of dimension (2,N_int)' + integer(bit_kind), allocatable :: det_i(:,:) + allocate(det_i(N_int,2)) + print*,'det_i(1,:) alpha spins ' + print*,'det_i(2,:) beta spins ' + integer :: i,j + print*,'initialize det_i to an electron occupation corresponding RHF or ROHF: ref_bitmask ' + do i = 1, N_int + det_i(i,1) = ref_bitmask(i,1) + det_i(i,2) = ref_bitmask(i,2) + enddo + print*,'' + print*,'print a human readable representation of the determinant ' + call print_det(det_i,N_int) + print*,'doing a single excitation on top of det_i' + integer :: h1,p1,s1,i_ok + h1 = 1 + p1 = elec_alpha_num + 1 + s1 = 1 + print*,'h1 --> p1 of spin s1' + print*,'i_ok == +1 : excitation is possible ' + print*,'i_ok == -1 : excitation is NOT possible ' + call do_mono_excitation(det_i,h1,p1,s1,i_ok) + print*,'h1,p1,s1,i_ok' + print*, h1,p1,s1,i_ok + if(i_ok == -1)then + print*,'excitation was not possible ' + stop + endif + call debug_det(det_i,N_int) + print*,'computing the interaction between ref_determinant and det_i ' + double precision :: h0i,hii,h00 + call i_H_j(det_i,det_i,N_int,h0i) + print*,' < ref | H | det_i > = ',h0i + print*,'computing the diagonal Hamiltonian matrix element of det_i ' + call i_H_j(ref_bitmask,det_i,N_int,hii) + print*,'< det_i | H | det_i > = ',hii + print*,'computing the first-order coefficient of det_i with H0=EN ' + double precision :: c_i + call i_H_j(ref_bitmask,ref_bitmask,N_int,h00) + c_i = h0i/(h00 - hii) + print*,'c_i^{(1)} = ',c_i + print*,'' + print*,'doing another single excitation on top of det_i' + h1 = elec_alpha_num + p1 = elec_alpha_num + 1 + s1 = 2 + call do_mono_excitation(det_i,h1,p1,s1,i_ok) + print*,'h1,p1,s1,i_ok' + print*, h1,p1,s1,i_ok + call i_H_j(det_i,det_i,N_int,h0i) + print*,' < ref | H | det_i > = ',h0i + print*,'computing the diagonal Hamiltonian matrix element of det_i ' + call i_H_j(ref_bitmask,ref_bitmask,N_int,h00) + c_i = h0i/(h00 - hii) + print*,'c_i^{(1)} = ',c_i + print*,'' + print*,'Finding the excitation degree between two arbitrary determinants ' + integer :: exc(0:2,2,2) + double precision :: phase + integer :: h2,p2,s2,degree + call get_excitation_degree(ref_bitmask,det_i,degree,N_int) + print*,'degree = ',degree + print*,'Finding the differences in terms of holes and particles, together with the fermionic phase ' + call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int) + print*,'Fermionic phase for the excitation from ref_bitmask to det_i' + print*,phase + print*,'put the excitation information in a human readable format' + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + print*,'s1',s1 + print*,'h1,p1 = ',h1,p1 + print*,'s2',s2 + print*,'h2,p2 = ',h2,p2 + print*,'' + print*,'Finding the occupancy of det_i' + integer, allocatable :: occ(:,:) + integer :: n_occ_ab(2) + allocate(occ(N_int*bit_kind_size,2)) + call bitstring_to_list_ab(det_i, occ, n_occ_ab, N_int) + print*,'alpha electrons orbital occupancy' + do i = 1, n_occ_ab(1) ! browsing the alpha electrons + print*,occ(i,1) + enddo + print*,'beta electrons orbital occupancy' + do i = 1, n_occ_ab(2) ! browsing the beta electrons + print*,occ(i,2) + enddo +end + + +subroutine example_determinants_psi_det + use bitmasks ! you need to include the bitmasks_module.f90 features + implicit none + BEGIN_DOC + ! subroutine that illustrates the main features available in determinants using the psi_det/psi_coef + END_DOC + read_wf = .True. + touch read_wf + ! you force the wave function to be set to the one in the EZFIO folder + call routine_example_psi_det +end + +subroutine routine_example_psi_det + use bitmasks ! you need to include the bitmasks_module.f90 features + implicit none + BEGIN_DOC + ! subroutine that illustrates the main features available in determinants using many determinants + END_DOC + integer :: i,j + integer, allocatable :: degree_list(:) + integer, allocatable :: idx(:) + allocate(degree_list(N_det),idx(0:N_det)) + + print*,'Number of determinants in the wave function' + print*,'N_det = ',N_det + print*,'' + print*,'Printing in a human readable format all Slater determinants ' + do i = 1, N_det + call debug_det(psi_det(1,1,i),N_int) + enddo + print*,'' + print*,'Number of states computed ' + print*,'N_states = ',N_states + print*,'Printing the coefficients for all states for all Slater determinants ' + do j = 1, N_states + print*,'State = ',j + do i = 1, N_det + write(*,'(I9,X,F16.10)')i,psi_coef(i,j) + enddo + enddo + print*,'' + print*,'Finding the connection through a two-electron operator in the wave function' + print*,'You want to know the connections of the first determinant ' + ! wave function determinant exc degree list + call get_excitation_degree_vector( psi_det , psi_det(1,1,1),degree_list,N_int,N_det,idx) + double precision :: hij + double precision, allocatable :: i_H_psi(:) + allocate(i_H_psi(N_states)) + i_H_psi = 0.d0 + print*,'Computing = \sum_I c_I ' + do i = 1, idx(0) ! number of Slater determinants connected to the first one + print*,'Determinant connected' + call debug_det(psi_det(1,1,idx(i)),N_int) + print*,'excitation degree = ',degree_list(i) + call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int) + do j = 1, N_states + i_H_psi(j) += hij * psi_coef(idx(i),j) + enddo + enddo + print*,'i_H_psi = ',i_H_psi +end + + + + + diff --git a/src/determinants/filter_connected.irp.f b/src/determinants/filter_connected.irp.f new file mode 100644 index 00000000..6110eb89 --- /dev/null +++ b/src/determinants/filter_connected.irp.f @@ -0,0 +1,429 @@ + +subroutine filter_not_connected(key1,key2,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the array idx which contains the index of the + ! + ! determinants in the array key1 that DO NOT interact + ! + ! via the H operator with key2. + ! + ! idx(0) is the number of determinants that DO NOT interact with key1 + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: idx(0:sze) + + integer :: i,j,l + integer :: degree_x2 + + + ASSERT (Nint > 0) + ASSERT (sze >= 0) + + l=1 + + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) & + + popcnt( xor( key1(1,2,i), key2(1,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = 0 + !DIR$ LOOP COUNT MIN(4) + do j=1,Nint + degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +& + popcnt(xor( key1(j,2,i), key2(j,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + endif + enddo + if (degree_x2 <= 5) then + exit + endif + enddo + + endif + idx(0) = l-1 +end + + +subroutine filter_connected(key1,key2,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Filters out the determinants that are not connected by H + ! + ! returns the array idx which contains the index of the + ! + ! determinants in the array key1 that interact + ! + ! via the H operator with key2. + ! + ! idx(0) is the number of determinants that interact with key1 + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: idx(0:sze) + + integer :: i,j,l + integer :: degree_x2 + + ASSERT (Nint > 0) + ASSERT (sze >= 0) + + l=1 + + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) & + + popcnt( xor( key1(1,2,i), key2(1,2))) + if (degree_x2 > 4) then + cycle + else + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (degree_x2 > 4) then + cycle + else + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (degree_x2 > 4) then + cycle + else + idx(l) = i + l = l+1 + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = 0 + !DIR$ LOOP COUNT MIN(4) + do j=1,Nint + degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +& + popcnt(xor( key1(j,2,i), key2(j,2))) + if (degree_x2 > 4) then + exit + endif + enddo + if (degree_x2 <= 5) then + idx(l) = i + l = l+1 + endif + enddo + + endif + idx(0) = l-1 +end + + +subroutine getMobiles(key,key_mask, mobiles,Nint) + use bitmasks + implicit none + integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2) + integer,intent(out) :: mobiles(2) + integer,intent(in) :: Nint + + integer(bit_kind) :: mobileMask(Nint,2) + integer :: list(Nint*bit_kind_size), nel,j + + do j=1,Nint + mobileMask(j,1) = xor(key(j,1), key_mask(j,1)) + mobileMask(j,2) = xor(key(j,2), key_mask(j,2)) + end do + + call bitstring_to_list(mobileMask(1,1), list, nel, Nint) + if(nel == 2) then + mobiles(1) = list(1) + mobiles(2) = list(2) + else if(nel == 1) then + mobiles(1) = list(1) + call bitstring_to_list(mobileMask(1,2), list, nel, Nint) + mobiles(2) = list(1) + mo_num + else + call bitstring_to_list(mobileMask(1,2), list, nel, Nint) + mobiles(1) = list(1) + mo_num + mobiles(2) = list(2) + mo_num + end if +end subroutine + + +subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint, N_minilist + integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) + + integer, intent(out) :: N_microlist(0:mo_num*2), ptr_microlist(0:mo_num*2+1), idx_microlist(N_minilist*4) + integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4) + + integer :: i,j,k,nt,n_element(2) + integer :: list(Nint*bit_kind_size,2) + integer, allocatable :: cur_microlist(:) + allocate (cur_microlist(0:mo_num*2+1)) + integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) + integer :: mo_num_2 + mo_num_2 = mo_num+mo_num + + + do i=1,Nint + key_mask_neg(i,1) = not(key_mask(i,1)) + key_mask_neg(i,2) = not(key_mask(i,2)) + end do + + do i=0,mo_num_2 + N_microlist(i) = 0 + enddo + + do i=1, N_minilist + do j=1,Nint + mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) + mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) + end do + + call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) + call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) + + if(n_element(1) + n_element(2) /= 4) then + N_microlist(0) = N_microlist(0) + 1 + else + do j=1,n_element(1) + nt = list(j,1) + N_microlist(nt) = N_microlist(nt) + 1 + end do + + do j=1,n_element(2) + nt = list(j,2) + mo_num + N_microlist(nt) = N_microlist(nt) + 1 + end do + end if + end do + + ptr_microlist(0) = 1 + do i=1,mo_num_2+1 + ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) + end do + + do i=0,mo_num_2+1 + cur_microlist(i) = ptr_microlist(i) + end do + + + do i=1, N_minilist + do j=1,Nint + mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) + mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) + end do + + call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) + call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) + + + if(n_element(1) + n_element(2) /= 4) then + idx_microlist(cur_microlist(0)) = i + do k=1,Nint + microlist(k,1,cur_microlist(0)) = minilist(k,1,i) + microlist(k,2,cur_microlist(0)) = minilist(k,2,i) + enddo + cur_microlist(0) = cur_microlist(0) + 1 + else + do j=1,n_element(1) + nt = list(j,1) + idx_microlist(cur_microlist(nt)) = i + ! TODO : Page faults + do k=1,Nint + microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) + microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) + enddo + cur_microlist(nt) = cur_microlist(nt) + 1 + end do + + do j=1,n_element(2) + nt = list(j,2) + mo_num + idx_microlist(cur_microlist(nt)) = i + do k=1,Nint + microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) + microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) + enddo + cur_microlist(nt) = cur_microlist(nt) + 1 + end do + end if + end do + deallocate(cur_microlist) +end subroutine + + +subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) + use bitmasks + BEGIN_DOC + ! Returns the array idx which contains the index of the + ! + ! determinants in the array key1 that interact + ! + ! via the H operator with key2. + ! + ! idx(0) is the number of determinants that interact with key1 + END_DOC + implicit none + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: idx(0:sze) + + integer :: i,l,m + integer :: degree_x2 + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sze > 0) + + l=1 + + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + if (degree_x2 <= 4) then + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (degree_x2 <= 4) then + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (degree_x2 <= 4) then + idx(l) = i + l = l+1 + endif + enddo + + else + + + !DIR$ LOOP COUNT (1000) + outer: do i=1,sze + degree_x2 = 0 + !DIR$ LOOP COUNT MIN(4) + do m=1,Nint + if ( key1(m,1,i) /= key2(m,1)) then + degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) + endif + if ( key1(m,2,i) /= key2(m,2)) then + degree_x2 = degree_x2+ popcnt(xor( key1(m,2,i), key2(m,2))) + endif + if (degree_x2 > 4) then + cycle outer + endif + enddo + idx(l) = i + l = l+1 + enddo outer + + endif + idx(0) = l-1 +end + + diff --git a/src/determinants/fock_diag.irp.f b/src/determinants/fock_diag.irp.f new file mode 100644 index 00000000..a8ce33b8 --- /dev/null +++ b/src/determinants/fock_diag.irp.f @@ -0,0 +1,95 @@ +subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Build the diagonal of the Fock matrix corresponding to a generator +! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det_ref(Nint,2) + double precision, intent(out) :: fock_diag_tmp(2,mo_num+1) + + integer :: occ(Nint*bit_kind_size,2) + integer :: ne(2), i, j, ii, jj + double precision :: E0 + + ! Compute Fock matrix diagonal elements + call bitstring_to_list_ab(det_ref,occ,Ne,Nint) + + fock_diag_tmp = 0.d0 + E0 = 0.d0 + + if (Ne(1) /= elec_alpha_num) then + print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2) + call debug_det(det_ref,N_int) + stop -1 + endif + if (Ne(2) /= elec_beta_num) then + print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2) + call debug_det(det_ref,N_int) + stop -1 + endif + + ! Occupied MOs + do ii=1,elec_alpha_num + i = occ(ii,1) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) + do jj=1,elec_alpha_num + j = occ(jj,1) + if (i==j) cycle + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) + E0 = E0 + mo_two_e_integrals_jj(i,j) + enddo + enddo + do ii=1,elec_beta_num + i = occ(ii,2) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) + do jj=1,elec_beta_num + j = occ(jj,2) + if (i==j) cycle + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + + ! Virtual MOs + do i=1,mo_num + if (fock_diag_tmp(1,i) /= 0.d0) cycle + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + do i=1,mo_num + if (fock_diag_tmp(2,i) /= 0.d0) cycle + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + + fock_diag_tmp(1,mo_num+1) = E0 + fock_diag_tmp(2,mo_num+1) = E0 + +end diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f new file mode 100644 index 00000000..f0d4d1c9 --- /dev/null +++ b/src/determinants/h_apply.irp.f @@ -0,0 +1,467 @@ +use bitmasks +use omp_lib + +type H_apply_buffer_type + integer :: N_det + integer :: sze + integer(bit_kind), pointer :: det(:,:,:) + double precision , pointer :: coef(:,:) + double precision , pointer :: e2(:,:) +end type H_apply_buffer_type + +type(H_apply_buffer_type), pointer :: H_apply_buffer(:) + + + BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ] +&BEGIN_PROVIDER [ integer(omp_lock_kind), H_apply_buffer_lock, (64,0:nproc-1) ] + use omp_lib + implicit none + BEGIN_DOC + ! Buffer of determinants/coefficients/perturbative energy for H_apply. + ! Uninitialized. Filled by H_apply subroutines. + END_DOC + integer :: iproc, sze + sze = 10000 + if (.not.associated(H_apply_buffer)) then + allocate(H_apply_buffer(0:nproc-1)) + iproc = 0 + !$OMP PARALLEL PRIVATE(iproc) DEFAULT(NONE) & + !$OMP SHARED(H_apply_buffer,N_int,sze,N_states,H_apply_buffer_lock) + !$ iproc = omp_get_thread_num() + H_apply_buffer(iproc)%N_det = 0 + H_apply_buffer(iproc)%sze = sze + allocate ( & + H_apply_buffer(iproc)%det(N_int,2,sze), & + H_apply_buffer(iproc)%coef(sze,N_states), & + H_apply_buffer(iproc)%e2(sze,N_states) & + ) + H_apply_buffer(iproc)%det = 0_bit_kind + H_apply_buffer(iproc)%coef = 0.d0 + H_apply_buffer(iproc)%e2 = 0.d0 + call omp_init_lock(H_apply_buffer_lock(1,iproc)) + !$OMP END PARALLEL + endif + do iproc=2,nproc-1 + if (.not.associated(H_apply_buffer(iproc)%det)) then + print *, ' ===================== Error =================== ' + print *, 'H_apply_buffer_allocated should be provided outside' + print *, 'of an OpenMP section' + print *, ' =============================================== ' + stop + endif + enddo + +END_PROVIDER + + +subroutine resize_H_apply_buffer(new_size,iproc) + implicit none + integer, intent(in) :: new_size, iproc + integer(bit_kind), pointer :: buffer_det(:,:,:) + double precision, pointer :: buffer_coef(:,:) + double precision, pointer :: buffer_e2(:,:) + integer :: i,j,k + integer :: Ndet + + BEGIN_DOC +! Resizes the H_apply buffer of proc iproc. The buffer lock should +! be set before calling this function. + END_DOC + PROVIDE H_apply_buffer_allocated + + ASSERT (new_size > 0) + ASSERT (iproc >= 0) + ASSERT (iproc < nproc) + + allocate ( buffer_det(N_int,2,new_size), & + buffer_coef(new_size,N_states), & + buffer_e2(new_size,N_states) ) + buffer_coef = 0.d0 + buffer_e2 = 0.d0 + do i=1,min(new_size,H_apply_buffer(iproc)%N_det) + do k=1,N_int + buffer_det(k,1,i) = H_apply_buffer(iproc)%det(k,1,i) + buffer_det(k,2,i) = H_apply_buffer(iproc)%det(k,2,i) + enddo + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i))) == elec_alpha_num) + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num ) + enddo + deallocate(H_apply_buffer(iproc)%det) + H_apply_buffer(iproc)%det => buffer_det + + do k=1,N_states + do i=1,min(new_size,H_apply_buffer(iproc)%N_det) + buffer_coef(i,k) = H_apply_buffer(iproc)%coef(i,k) + enddo + enddo + deallocate(H_apply_buffer(iproc)%coef) + H_apply_buffer(iproc)%coef => buffer_coef + + do k=1,N_states + do i=1,min(new_size,H_apply_buffer(iproc)%N_det) + buffer_e2(i,k) = H_apply_buffer(iproc)%e2(i,k) + enddo + enddo + deallocate(H_apply_buffer(iproc)%e2) + H_apply_buffer(iproc)%e2 => buffer_e2 + + H_apply_buffer(iproc)%sze = new_size + H_apply_buffer(iproc)%N_det = min(new_size,H_apply_buffer(iproc)%N_det) + +end + +subroutine copy_H_apply_buffer_to_wf + use omp_lib + implicit none + BEGIN_DOC +! Copies the H_apply buffer to psi_coef. +! After calling this subroutine, N_det, psi_det and psi_coef need to be touched + END_DOC + integer(bit_kind), allocatable :: buffer_det(:,:,:) + double precision, allocatable :: buffer_coef(:,:) + integer :: i,j,k + integer :: N_det_old + + PROVIDE H_apply_buffer_allocated + + ASSERT (N_int > 0) + ASSERT (N_det > 0) + + allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) ) + + do i=1,N_det + do k=1,N_int + ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num) + buffer_det(k,1,i) = psi_det(k,1,i) + buffer_det(k,2,i) = psi_det(k,2,i) + enddo + enddo + do k=1,N_states + do i=1,N_det + buffer_coef(i,k) = psi_coef(i,k) + enddo + enddo + + N_det_old = N_det + do j=0,nproc-1 + N_det = N_det + H_apply_buffer(j)%N_det + enddo + + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + do i=1,N_det_old + do k=1,N_int + psi_det(k,1,i) = buffer_det(k,1,i) + psi_det(k,2,i) = buffer_det(k,2,i) + enddo + ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num ) + enddo + do k=1,N_states + do i=1,N_det_old + psi_coef(i,k) = buffer_coef(i,k) + enddo + enddo + !$OMP PARALLEL DEFAULT(SHARED) & + !$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) & + !$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size) + j=0 + !$ j=omp_get_thread_num() + do k=0,j-1 + N_det_old += H_apply_buffer(k)%N_det + enddo + do i=1,H_apply_buffer(j)%N_det + do k=1,N_int + psi_det(k,1,i+N_det_old) = H_apply_buffer(j)%det(k,1,i) + psi_det(k,2,i+N_det_old) = H_apply_buffer(j)%det(k,2,i) + enddo + ASSERT (sum(popcnt(psi_det(:,1,i+N_det_old))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num ) + enddo + do k=1,N_states + do i=1,H_apply_buffer(j)%N_det + psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k) + enddo + enddo + !$OMP BARRIER + H_apply_buffer(j)%N_det = 0 + !$OMP END PARALLEL + SOFT_TOUCH N_det psi_det psi_coef + + logical :: found_duplicates + call remove_duplicates_in_psi_det(found_duplicates) + do k=1,N_states + call normalize(psi_coef(1,k),N_det) + enddo + SOFT_TOUCH N_det psi_det psi_coef + +end + +subroutine remove_duplicates_in_psi_det(found_duplicates) + implicit none + logical, intent(out) :: found_duplicates + BEGIN_DOC +! Removes duplicate determinants in the wave function. + END_DOC + integer :: i,j,k + integer(bit_kind), allocatable :: bit_tmp(:) + logical,allocatable :: duplicate(:) + logical :: dup + + allocate (duplicate(N_det), bit_tmp(N_det)) + + found_duplicates = .False. + + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,dup) + + !$OMP DO + do i=1,N_det + integer, external :: det_search_key + !$DIR FORCEINLINE + bit_tmp(i) = det_search_key(psi_det_sorted_bit(1,1,i),N_int) + duplicate(i) = .False. + enddo + !$OMP END DO + + !$OMP DO schedule(dynamic,1024) + do i=1,N_det-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j = j+1 + if (j > N_det) then + exit + else + cycle + endif + endif + dup = .True. + do k=1,N_int + if ( (psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,j) ) & + .or. (psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,j) ) ) then + dup = .False. + exit + endif + enddo + if (dup) then + duplicate(j) = .True. + found_duplicates = .True. + endif + j += 1 + if (j > N_det) then + exit + endif + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + if (found_duplicates) then + k=0 + do i=1,N_det + if (.not.duplicate(i)) then + k += 1 + psi_det(:,:,k) = psi_det_sorted_bit (:,:,i) + psi_coef(k,:) = psi_coef_sorted_bit(i,:) + else + if (sum(abs(psi_coef_sorted_bit(i,:))) /= 0.d0 ) then + psi_coef(k,:) = psi_coef_sorted_bit(i,:) + endif + endif + enddo + N_det = k + psi_det_sorted_bit(:,:,1:N_det) = psi_det(:,:,1:N_det) + psi_coef_sorted_bit(1:N_det,:) = psi_coef(1:N_det,:) + TOUCH N_det psi_det psi_coef psi_det_sorted_bit psi_coef_sorted_bit c0_weight + endif + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + SOFT_TOUCH psi_det psi_coef psi_det_sorted_bit psi_coef_sorted_bit + deallocate (duplicate,bit_tmp) +end + + +subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) + use bitmasks + implicit none + BEGIN_DOC + ! Fill the H_apply buffer with determiants for |CISD| + END_DOC + + integer, intent(in) :: n_selected, Nint, iproc + integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) + integer :: i,j,k + integer :: new_size + PROVIDE H_apply_buffer_allocated + call omp_set_lock(H_apply_buffer_lock(1,iproc)) + new_size = H_apply_buffer(iproc)%N_det + n_selected + if (new_size > H_apply_buffer(iproc)%sze) then + call resize_h_apply_buffer(max(2*H_apply_buffer(iproc)%sze,new_size),iproc) + endif + do i=1,H_apply_buffer(iproc)%N_det + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num) + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num) + enddo + do i=1,n_selected + do j=1,N_int + H_apply_buffer(iproc)%det(j,1,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,1,i) + H_apply_buffer(iproc)%det(j,2,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,2,i) + enddo + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i+H_apply_buffer(iproc)%N_det)) )== elec_alpha_num) + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i+H_apply_buffer(iproc)%N_det))) == elec_beta_num) + enddo + do j=1,N_states + do i=1,N_selected + H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0 + enddo + enddo + H_apply_buffer(iproc)%N_det = new_size + do i=1,H_apply_buffer(iproc)%N_det + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num) + ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num) + enddo + call omp_unset_lock(H_apply_buffer_lock(1,iproc)) +end + +subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) + use f77_zmq + implicit none + BEGIN_DOC +! Push |PT2| calculation to the collector + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer, intent(in) :: N_st, i_generator + double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) + integer, intent(in) :: task_id + integer :: rc + + rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE) + if (rc /= 8*N_st) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE) + if (rc /= 8*N_st) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE) + if (rc /= 8*N_st) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' + stop 'error' + endif + +! Activate if zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif +IRP_ENDIF + +end + +subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) + use f77_zmq + implicit none + BEGIN_DOC +! Pull |PT2| calculation in the collector + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer, intent(in) :: N_st + double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) + integer, intent(out) :: task_id + integer, intent(out) :: n, i_generator + integer :: rc + + n=0 + rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0) + if (rc == -1) then + n=9 + return + endif + if (rc /= 4) then + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)' + stop 'error' + endif + + if (n > 0) then + + rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0) + if (rc /= 8*N_st) then + print *, '' + print *, '' + print *, '' + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)' + print *, rc + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0) + if (rc /= 8*N_st) then + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0) + if (rc /= 8*N_st) then + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' + stop 'error' + endif + + endif + +! Activate if zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' + stop 'error' + endif +IRP_ENDIF + +end + + diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f new file mode 100644 index 00000000..8149b664 --- /dev/null +++ b/src/determinants/h_apply.template.f @@ -0,0 +1,520 @@ + +subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2) + integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2) + integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp + integer,intent(in) :: i_generator,iproc_in + integer :: status(N_int*bit_kind_size, 2) + integer :: highest, p1,p2,sp,ni,i,mi,nt,ns,k + double precision, intent(in) :: fock_diag_tmp(2,mo_num+1) + integer(bit_kind), intent(in) :: key_prev(N_int, 2, *) + PROVIDE N_int + PROVIDE N_det + + $declarations + + highest = 0 + do k=1,N_int*bit_kind_size + status(k,1) = 0 + status(k,2) = 0 + enddo + do sp=1,2 + do ni=1,N_int + do i=1,bit_kind_size + if(iand(1_bit_kind,shiftr(key_in(ni, sp), (i-1))) == 0) then + cycle + end if + mi = (ni-1)*bit_kind_size+i + status(mi, sp) = int(iand(1_bit_kind,shiftr(hole_1(ni,sp),(i-1))),4) + status(mi, sp) = status(mi, sp) + 2*int(iand(1_bit_kind,shiftr(hole_2(ni,sp),(i-1))),4) + if(status(mi, sp) /= 0 .and. mi > highest) then + highest = mi + end if + end do + end do + end do + + do sp=1,2 + do p1=1,highest + if(status(p1, sp) == 0) then + cycle + end if + do p2=1,highest + if(status(p2, sp) == 0) then + cycle + end if + if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. & + (status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. & + (status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then + call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) + end if + end do + end do + end do + do p1=1,highest + if(status(p1, 1) == 0) then + cycle + end if + do p2=1,highest + if(status(p2, 2) == 0) then + cycle + end if + if((status(p1, 1) == 3) .or. & + (status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. & + (status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then + + call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) + end if + end do + end do +end subroutine + + +subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) + implicit none + integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2) + double precision, intent(in) :: fock_diag_tmp(2,mo_num+1) + integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2) + integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2 + integer(bit_kind) :: miniList(N_int, 2, N_det) + integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni, k + $declarations + integer(bit_kind), parameter :: one = 1_bit_kind + + do k=1,N_int + p1_mask(k,1) = 0_bit_kind + p1_mask(k,2) = 0_bit_kind + p2_mask(k,1) = 0_bit_kind + p2_mask(k,2) = 0_bit_kind + enddo + p1_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1)) + p2_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1)) + + do k=1,N_int + key_mask(k,1) = key_in(k,1) + key_mask(k,2) = key_in(k,2) + enddo + + key_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1)) + key_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1)) + + + call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) +end subroutine + + +subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) + use omp_lib + use bitmasks + implicit none + BEGIN_DOC + ! Generate all double excitations of key_in using the bit masks of holes and + ! particles. + ! Assume N_int is already provided. + END_DOC + integer,parameter :: size_max = $size_max + $declarations + integer ,intent(in) :: i_generator + integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(N_int, 2) + integer(bit_kind),allocatable :: keys_out(:,:,:) + integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2) + integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2) + integer, intent(in) :: iproc_in + double precision, intent(in) :: fock_diag_tmp(2,mo_num+1) + integer(bit_kind), allocatable :: hole_save(:,:) + integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:) + integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:) + integer(bit_kind), allocatable :: key_union_hole_part(:) + integer :: ii,i,jj,j,k,ispin,l + integer, allocatable :: occ_particle(:,:), occ_hole(:,:) + integer, allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:) + integer :: kk,pp,other_spin,key_idx + integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2) + integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2) + + double precision :: mo_two_e_integral + logical :: is_a_two_holes_two_particles + integer, allocatable :: ia_ja_pairs(:,:,:) + integer, allocatable :: ib_jb_pairs(:,:) + double precision :: diag_H_mat_elem + integer :: iproc + integer :: jtest_vvvv + + logical :: check_double_excitation + logical :: is_a_1h1p + logical :: is_a_1h2p + logical :: is_a_1h + logical :: is_a_1p + logical :: is_a_2p + logical :: is_a_2h1p + logical :: is_a_2h + logical :: b_cycle + check_double_excitation = .True. + iproc = iproc_in + + + $initialization + + $omp_parallel +!$ iproc = omp_get_thread_num() + allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), & + key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),& + particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), & + occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),& + occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int)) + + $init_thread + + + + !!!! First couple hole particle + do j = 1, N_int + hole(j,1) = iand(hole_1(j,1),key_in(j,1)) + hole(j,2) = iand(hole_1(j,2),key_in(j,2)) + particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1)) + particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2)) + enddo + call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int) + call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int) + allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2), & + ib_jb_pairs(2,0:(elec_alpha_num)*mo_num)) + + do ispin=1,2 + i=0 + do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole + i_a = occ_hole(ii,ispin) + ASSERT (i_a > 0) + ASSERT (i_a <= mo_num) + + do jj=1,N_elec_in_key_part_1(ispin) !particle + j_a = occ_particle(jj,ispin) + ASSERT (j_a > 0) + ASSERT (j_a <= mo_num) + i += 1 + ia_ja_pairs(1,i,ispin) = i_a + ia_ja_pairs(2,i,ispin) = j_a + enddo + enddo + ia_ja_pairs(1,0,ispin) = i + enddo + + key_idx = 0 + + integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b + integer(bit_kind) :: test(N_int,2) + double precision :: accu + logical, allocatable :: array_pairs(:,:) + allocate(array_pairs(mo_num,mo_num)) + accu = 0.d0 + do ispin=1,2 + other_spin = iand(ispin,1)+1 + $omp_do + do ii=1,ia_ja_pairs(1,0,ispin) + i_a = ia_ja_pairs(1,ii,ispin) + ASSERT (i_a > 0) + ASSERT (i_a <= mo_num) + j_a = ia_ja_pairs(2,ii,ispin) + ASSERT (j_a > 0) + ASSERT (j_a <= mo_num) + hole = key_in + k = shiftr(i_a-1,bit_kind_shift)+1 + j = i_a-shiftl(k-1,bit_kind_shift)-1 + hole(k,ispin) = ibclr(hole(k,ispin),j) + k_a = shiftr(j_a-1,bit_kind_shift)+1 + l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1 + hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a) + + !!!! Second couple hole particle + do j = 1, N_int + hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1)) + hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2)) + particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1)) + particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2)) + enddo + + call bitstring_to_list_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int) + call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int) + + ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin) + hole_save = hole + + ! Build array of the non-zero integrals of second excitation + $filter_integrals + + if (ispin == 1) then + integer :: jjj + + i=0 + do kk = 1,N_elec_in_key_hole_2(other_spin) + i_b = occ_hole_tmp(kk,other_spin) + ASSERT (i_b > 0) + ASSERT (i_b <= mo_num) + do jjj=1,N_elec_in_key_part_2(other_spin) ! particle + j_b = occ_particle_tmp(jjj,other_spin) + ASSERT (j_b > 0) + ASSERT (j_b <= mo_num) + if (array_pairs(i_b,j_b)) then + $filter_vvvv_excitation + i+= 1 + ib_jb_pairs(1,i) = i_b + ib_jb_pairs(2,i) = j_b + endif + enddo + enddo + ib_jb_pairs(1,0) = i + + do kk = 1,ib_jb_pairs(1,0) + hole = hole_save + i_b = ib_jb_pairs(1,kk) + j_b = ib_jb_pairs(2,kk) + k = shiftr(i_b-1,bit_kind_shift)+1 + j = i_b-shiftl(k-1,bit_kind_shift)-1 + hole(k,other_spin) = ibclr(hole(k,other_spin),j) + key = hole + k = shiftr(j_b-1,bit_kind_shift)+1 + l = j_b-shiftl(k-1,bit_kind_shift)-1 + key(k,other_spin) = ibset(key(k,other_spin),l) + $filter2h2p_double + $filter_only_1h1p_double + $filter_only_1h2p_double + $filter_only_2h2p_double + $only_2p_double + $only_2h_double + $only_1h_double + $only_1p_double + $only_2h1p_double + key_idx += 1 + do k=1,N_int + keys_out(k,1,key_idx) = key(k,1) + keys_out(k,2,key_idx) = key(k,2) + enddo + ASSERT (key_idx <= size_max) + if (key_idx == size_max) then + $keys_work + key_idx = 0 + endif + enddo + endif + + ! does all the mono excitations of the same spin + i=0 + do kk = 1,N_elec_in_key_hole_2(ispin) + i_b = occ_hole_tmp(kk,ispin) + if (i_b <= i_a.or.i_b == j_a) cycle + ASSERT (i_b > 0) + ASSERT (i_b <= mo_num) + do jjj=1,N_elec_in_key_part_2(ispin) ! particule + j_b = occ_particle_tmp(jjj,ispin) + ASSERT (j_b > 0) + ASSERT (j_b <= mo_num) + if (j_b <= j_a) cycle + if (array_pairs(i_b,j_b)) then + $filter_vvvv_excitation + i+= 1 + ib_jb_pairs(1,i) = i_b + ib_jb_pairs(2,i) = j_b + endif + enddo + enddo + ib_jb_pairs(1,0) = i + + do kk = 1,ib_jb_pairs(1,0) + hole = hole_save + i_b = ib_jb_pairs(1,kk) + j_b = ib_jb_pairs(2,kk) + k = shiftr(i_b-1,bit_kind_shift)+1 + j = i_b-shiftl(k-1,bit_kind_shift)-1 + hole(k,ispin) = ibclr(hole(k,ispin),j) + key = hole + k = shiftr(j_b-1,bit_kind_shift)+1 + l = j_b-shiftl(k-1,bit_kind_shift)-1 + key(k,ispin) = ibset(key(k,ispin),l) + $filter2h2p_double + $filter_only_1h1p_double + $filter_only_1h2p_double + $filter_only_2h2p_double + $only_2p_double + $only_2h_double + $only_1h_double + $only_1p_double + $only_2h1p_double + key_idx += 1 + do k=1,N_int + keys_out(k,1,key_idx) = key(k,1) + keys_out(k,2,key_idx) = key(k,2) + enddo + ASSERT (key_idx <= size_max) + if (key_idx == size_max) then + $keys_work + key_idx = 0 + endif + enddo ! kk + + enddo ! ii + $omp_enddo + enddo ! ispin + $keys_work + $deinit_thread + deallocate (ia_ja_pairs, ib_jb_pairs, & + keys_out, hole_save, & + key,hole, particle, hole_tmp, & + particle_tmp, occ_particle, & + occ_hole, occ_particle_tmp, & + occ_hole_tmp,array_pairs,key_union_hole_part) + $omp_end_parallel + $finalization +end + +subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in $parameters ) + use omp_lib + use bitmasks + implicit none + BEGIN_DOC + ! Generate all single excitations of key_in using the bit masks of holes and + ! particles. + ! Assume N_int is already provided. + END_DOC + integer,parameter :: size_max = $size_max + $declarations + integer ,intent(in) :: i_generator + integer(bit_kind),intent(in) :: key_in(N_int,2) + integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2) + integer, intent(in) :: iproc_in + double precision, intent(in) :: fock_diag_tmp(2,mo_num+1) + integer(bit_kind),allocatable :: keys_out(:,:,:) + integer(bit_kind),allocatable :: hole_save(:,:) + integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:) + integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:) + integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:) + integer :: ii,i,jj,j,k,ispin,l + integer,allocatable :: occ_particle(:,:), occ_hole(:,:) + integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:) + integer,allocatable :: ib_jb_pairs(:,:) + integer :: kk,pp,other_spin,key_idx + integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2) + integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2) + logical :: is_a_two_holes_two_particles + integer(bit_kind), allocatable :: key_union_hole_part(:) + + integer, allocatable :: ia_ja_pairs(:,:,:) + logical, allocatable :: array_pairs(:,:) + double precision :: diag_H_mat_elem + integer :: iproc + + integer(bit_kind) :: key_mask(N_int, 2) + + logical :: check_double_excitation + logical :: is_a_2h1p + logical :: is_a_2h + logical :: is_a_1h1p + logical :: is_a_1h2p + logical :: is_a_1h + logical :: is_a_1p + logical :: is_a_2p + + do k=1,N_int + key_mask(k,1) = 0_bit_kind + key_mask(k,2) = 0_bit_kind + enddo + + iproc = iproc_in + + check_double_excitation = .True. + $check_double_excitation + + + $initialization + + $omp_parallel +!$ iproc = omp_get_thread_num() + allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), & + key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),& + particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), & + occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),& + occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int)) + $init_thread + !!!! First couple hole particle + do j = 1, N_int + hole(j,1) = iand(hole_1(j,1),key_in(j,1)) + hole(j,2) = iand(hole_1(j,2),key_in(j,2)) + particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1)) + particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2)) + enddo + + call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int) + call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int) + allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2)) + + do ispin=1,2 + i=0 + do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole + i_a = occ_hole(ii,ispin) + do jj=1,N_elec_in_key_part_1(ispin) !particule + j_a = occ_particle(jj,ispin) + i += 1 + ia_ja_pairs(1,i,ispin) = i_a + ia_ja_pairs(2,i,ispin) = j_a + enddo + enddo + ia_ja_pairs(1,0,ispin) = i + enddo + + key_idx = 0 + + integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b + integer(bit_kind) :: test(N_int,2) + double precision :: accu + accu = 0.d0 + do ispin=1,2 + other_spin = iand(ispin,1)+1 + $omp_do + do ii=1,ia_ja_pairs(1,0,ispin) + i_a = ia_ja_pairs(1,ii,ispin) + j_a = ia_ja_pairs(2,ii,ispin) + hole = key_in + k = shiftr(i_a-1,bit_kind_shift)+1 + j = i_a-shiftl(k-1,bit_kind_shift)-1 + $filterhole + hole(k,ispin) = ibclr(hole(k,ispin),j) + k_a = shiftr(j_a-1,bit_kind_shift)+1 + l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1 + $filterparticle + hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a) + $only_2p_single + $only_2h_single + $only_1h_single + $only_1p_single + $only_2h1p_single + $filter1h + $filter1p + $filter2p + $filter2h2p_single + $filter_only_1h1p_single + $filter_only_1h2p_single + $filter_only_2h2p_single + key_idx += 1 + do k=1,N_int + keys_out(k,1,key_idx) = hole(k,1) + keys_out(k,2,key_idx) = hole(k,2) + enddo + if (key_idx == size_max) then + $keys_work + key_idx = 0 + endif + enddo ! ii + $omp_enddo + enddo ! ispin + $keys_work + $deinit_thread + deallocate (ia_ja_pairs, & + keys_out, hole_save, & + key,hole, particle, hole_tmp,& + particle_tmp, occ_particle, & + occ_hole, occ_particle_tmp,& + occ_hole_tmp,key_union_hole_part) + $omp_end_parallel + $finalization + +end + diff --git a/src/determinants/h_apply_nozmq.template.f b/src/determinants/h_apply_nozmq.template.f new file mode 100644 index 00000000..fac838d0 --- /dev/null +++ b/src/determinants/h_apply_nozmq.template.f @@ -0,0 +1,81 @@ +subroutine $subroutine($params_main) + implicit none + use omp_lib + use bitmasks + BEGIN_DOC + ! Calls H_apply on the |HF| determinant and selects all connected single and double + ! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + END_DOC + + $decls_main + + integer :: i_generator + double precision :: wall_0, wall_1 + integer(bit_kind), allocatable :: mask(:,:,:) + integer :: ispin, k + integer :: iproc + double precision, allocatable :: fock_diag_tmp(:,:) + + $initialization + PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators + + + call wall_time(wall_0) + + iproc = 0 + allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) ) + do i_generator=1,N_det_generators + + ! Compute diagonal of the Fock matrix + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + ! Create bit masks for holes and particles + do ispin=1,2 + do k=1,N_int + mask(k,ispin,s_hole) = & + iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,s_part) = & + iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & + not(psi_det_generators(k,ispin,i_generator)) ) + mask(k,ispin,d_hole1) = & + iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,d_part1) = & + iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & + not(psi_det_generators(k,ispin,i_generator)) ) + mask(k,ispin,d_hole2) = & + iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,d_part2) = & + iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & + not(psi_det_generators(k,ispin,i_generator)) ) + enddo + enddo + if($do_double_excitations)then + call $subroutine_diexc(psi_det_generators(1,1,i_generator), & + psi_det_generators(1,1,1), & + mask(1,1,d_hole1), mask(1,1,d_part1), & + mask(1,1,d_hole2), mask(1,1,d_part2), & + fock_diag_tmp, i_generator, iproc $params_post) + endif + if($do_mono_excitations)then + call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & + mask(1,1,s_hole ), mask(1,1,s_part ), & + fock_diag_tmp, i_generator, iproc $params_post) + endif + call wall_time(wall_1) + $printout_always + if (wall_1 - wall_0 > 2.d0) then + $printout_now + wall_0 = wall_1 + endif + enddo + + deallocate( mask, fock_diag_tmp ) + + $copy_buffer + $generate_psi_guess + +end + diff --git a/src/determinants/h_apply_zmq.template.f b/src/determinants/h_apply_zmq.template.f new file mode 100644 index 00000000..bdea6d7b --- /dev/null +++ b/src/determinants/h_apply_zmq.template.f @@ -0,0 +1,289 @@ +subroutine $subroutine($params_main) + implicit none + use omp_lib + use bitmasks + use f77_zmq + BEGIN_DOC + ! Calls H_apply on the |HF| determinant and selects all connected single and double + ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. + END_DOC + + $decls_main + + integer :: i + integer :: i_generator + double precision :: wall_0, wall_1 + integer(bit_kind), allocatable :: mask(:,:,:) + integer :: ispin, k + integer :: rc + character*(512) :: task + double precision, allocatable :: fock_diag_tmp(:,:) + + $initialization + PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators + + integer(ZMQ_PTR), external :: new_zmq_pair_socket + integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:) + double precision, allocatable :: H_pert_diag_generators(:,:) + double precision :: energy(N_st) + + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') + zmq_socket_pair = new_zmq_pair_socket(.True.) + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + + do i_generator=1,N_det_generators + $skip + write(task,*) i_generator + integer, external :: add_task_to_taskserver + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to taskserver' + endif + enddo + + allocate ( pt2_generators(N_states,N_det_generators), & + norm_pert_generators(N_states,N_det_generators), & + H_pert_diag_generators(N_states,N_det_generators) ) + + PROVIDE nproc N_states + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i) & + !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) & + !$OMP num_threads(nproc+1) + i = omp_get_thread_num() + if (i == 0) then + call $subroutine_collector(zmq_socket_pull) + integer :: n, task_id + call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id) + else + call $subroutine_slave_inproc(i) + endif + !$OMP END PARALLEL + + + call end_zmq_pair_socket(zmq_socket_pair) + call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') + + + $copy_buffer + $generate_psi_guess + + deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators) +end + +subroutine $subroutine_slave_tcp(iproc) + implicit none + integer, intent(in) :: iproc + BEGIN_DOC +! Computes a buffer over the network + END_DOC + call $subroutine_slave(0,iproc) +end + +subroutine $subroutine_slave_inproc(iproc) + implicit none + integer, intent(in) :: iproc + BEGIN_DOC +! Computes a buffer using threads + END_DOC + call $subroutine_slave(1,iproc) +end + + +subroutine $subroutine_slave(thread, iproc) + implicit none + use omp_lib + use bitmasks + use f77_zmq + integer, intent(in) :: thread + BEGIN_DOC + ! Calls H_apply on the HF determinant and selects all connected single and double + ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. + END_DOC + + integer, intent(in) :: iproc + integer :: i_generator + double precision :: wall_0, wall_1 + integer(bit_kind), allocatable :: mask(:,:,:) + integer :: ispin, k + double precision, allocatable :: fock_diag_tmp(:,:) + double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) + + integer :: worker_id, task_id, rc, N_st + character*(512) :: task + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer(ZMQ_PTR),external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + N_st = N_states + allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), & + mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) ) + + do + integer, external :: get_task_from_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then + exit + endif + if (task_id == 0) exit + read(task,*) i_generator + + ! Compute diagonal of the Fock matrix + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + pt2 = 0.d0 + norm_pert = 0.d0 + H_pert_diag = 0.d0 + + ! Create bit masks for holes and particles + do ispin=1,2 + do k=1,N_int + mask(k,ispin,s_hole) = & + iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,s_part) = & + iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & + not(psi_det_generators(k,ispin,i_generator)) ) + mask(k,ispin,d_hole1) = & + iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,d_part1) = & + iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & + not(psi_det_generators(k,ispin,i_generator)) ) + mask(k,ispin,d_hole2) = & + iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & + psi_det_generators(k,ispin,i_generator) ) + mask(k,ispin,d_part2) = & + iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & + not (psi_det_generators(k,ispin,i_generator)) ) + enddo + enddo + + if($do_double_excitations)then + call $subroutine_diexc(psi_det_generators(1,1,i_generator), & + psi_det_generators(1,1,1), & + mask(1,1,d_hole1), mask(1,1,d_part1), & + mask(1,1,d_hole2), mask(1,1,d_part2), & + fock_diag_tmp, i_generator, iproc $params_post) + endif + if($do_mono_excitations)then + call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & + mask(1,1,s_hole ), mask(1,1,s_part ), & + fock_diag_tmp, i_generator, iproc $params_post) + endif + + integer, external :: task_done_to_taskserver + if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then + print *, irp_here, ': Unable to send task_done' + endif + call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) + + enddo + + deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag ) + + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + call end_zmq_push_socket(zmq_socket_push,thread) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end + +subroutine $subroutine_collector(zmq_socket_pull) + use f77_zmq + implicit none + BEGIN_DOC +! Collects results from the selection in an array of generators + END_DOC + + integer :: k, rc + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer*8 :: control, accu + integer :: n, more, task_id, i_generator + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) + double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:) + allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states)) + allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), & + H_pert_diag_result(N_states,N_det_generators)) + + pt2_result = 0.d0 + norm_pert_result = 0.d0 + H_pert_diag_result = 0.d0 + accu = 0_8 + more = 1 + do while (more == 1) + + call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id) + if (n > 0) then + do k=1,N_states + pt2_result(k,i_generator) = pt2(k) + norm_pert_result(k,i_generator) = norm_pert(k) + H_pert_diag_result(k,i_generator) = H_pert_diag(k) + enddo + accu = accu + 1_8 + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then + stop 'Unable to delete task' + endif + endif + + enddo + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + + + integer(ZMQ_PTR), external :: new_zmq_pair_socket + integer(ZMQ_PTR) :: socket_result + + socket_result = new_zmq_pair_socket(.False.) + + call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, & + N_states*N_det_generators,0) + + deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result) + + call end_zmq_pair_socket(socket_result) + +end + + diff --git a/src/determinants/mo_energy_expval.irp.broken b/src/determinants/mo_energy_expval.irp.broken new file mode 100644 index 00000000..f2286f1d --- /dev/null +++ b/src/determinants/mo_energy_expval.irp.broken @@ -0,0 +1,160 @@ +BEGIN_PROVIDER [ double precision, mo_energy_expval, (N_states,mo_num,2,2)] + use bitmasks + implicit none + BEGIN_DOC + ! Third index is spin. + ! Fourth index is 1:creation, 2:annihilation + END_DOC + integer :: i,j,k + integer :: ispin, istate + integer :: hp + double precision :: norm_out(N_states) + + integer, parameter :: hole_particle(2) = (/ -1, 1 /) + double precision :: energies(n_states) + + integer(bit_kind), allocatable :: psi_in_out(:,:,:) + double precision, allocatable :: psi_in_out_coef(:,:) + double precision :: E0(N_states), norm + double precision, parameter :: t=1.d-3 + + allocate (psi_in_out(N_int,2,N_det),psi_in_out_coef(N_det,N_states)) + mo_energy_expval = 0.d0 + + psi_in_out_coef(1:N_det,1:N_states) = psi_coef(1:N_det,1:N_states) + psi_in_out(1:N_int,1:2,1:N_det) = psi_det(1:N_int,1:2,1:N_det) + + ! Truncate the wave function + do istate=1,N_states + norm = 0.d0 + do k=1,N_det + if (dabs(psi_in_out_coef(k,istate)) < t) then + psi_in_out_coef(k,istate) = 0.d0 + endif + norm = norm + psi_in_out_coef(k,istate)*psi_in_out_coef(k,istate) + enddo + ASSERT (norm > 0.d0) + norm = 1.d0/dsqrt(norm) + psi_in_out_coef(1:N_det,istate) = psi_in_out_coef(1:N_det,istate) * norm + call au0_h_au0(E0,psi_in_out,psi_in_out_coef,N_det,size(psi_in_out_coef,1)) + enddo + + + do hp=1,2 + do ispin=1,2 + do i=1,mo_num + psi_in_out_coef(1:N_det,1:N_states) = psi_coef(1:N_det,1:N_states) + psi_in_out(1:N_int,1:2,1:N_det) = psi_det(1:N_int,1:2,1:N_det) + call apply_exc_to_psi(i,hole_particle(hp),ispin, & + norm_out,psi_in_out,psi_in_out_coef, N_det,N_det,N_det,N_states) + + ! Truncate the wave function + do istate=1,N_states + norm = 0.d0 + do k=1,N_det + if (dabs(psi_in_out_coef(k,istate)) < t) then + psi_in_out_coef(k,istate) = 0.d0 + endif + norm = norm + psi_in_out_coef(k,istate)*psi_in_out_coef(k,istate) + enddo + if (norm == 0.d0) then + cycle + endif + norm = 1.d0/dsqrt(norm) + psi_in_out_coef(1:N_det,istate) = psi_in_out_coef(1:N_det,istate) * norm + enddo + call au0_h_au0(energies,psi_in_out,psi_in_out_coef,N_det,size(psi_in_out_coef,1)) + mo_energy_expval(1:N_states,i,ispin,hp) = energies(1:N_states) - E0(1:N_states) + print *, i, ispin, real(energies(1)), real(E0(1)) + enddo + enddo + + enddo + mo_energy_expval(1:N_states,1:mo_num,1:2,1) = -mo_energy_expval(1:N_states,1:mo_num,1:2,1) + +END_PROVIDER + + +subroutine au0_h_au0(energies,psi_in,psi_in_coef,ndet,dim_psi_coef) + use bitmasks + implicit none + integer, intent(in) :: ndet,dim_psi_coef + integer(bit_kind), intent(in) :: psi_in(N_int,2,Ndet) + double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states) + double precision, intent(out) :: energies(N_states) + + integer :: i,j, istate + double precision :: hij,accu + double precision, allocatable :: psi_coef_tmp(:) + + energies(1:N_states) = 0.d0 + do i = 1, Ndet + if(sum(dabs(psi_in_coef(i,1:N_states)))==0.d0) then + cycle + endif + call diag_H_mat_elem_au0_h_au0(psi_in(1,1,i),N_int,hij) + do istate=1,N_states + energies(istate) += psi_in_coef(i,istate) * psi_in_coef(i,istate) * hij + enddo + do j = i+1, Ndet + if(sum(dabs(psi_in_coef(j,1:N_states)))==0.d0) then + cycle + endif + call i_H_j(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) + hij = hij+hij + do istate=1,N_states + energies(istate) = energies(istate) + psi_in_coef(i,istate) * psi_in_coef(j,istate) * hij + enddo + enddo + enddo +end + +subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $\langle i|H|i \rangle$ for any determinant $|i\rangle$. + ! Used for wave functions with an additional electron. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_in(Nint,2) + double precision, intent(out) :: hii + + integer :: i, j, iorb, jorb + integer :: occ(Nint*bit_kind_size,2) + integer :: elec_num_tab_local(2) + + hii = 0.d0 + call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), Nint) + call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), Nint) + + ! alpha - alpha + do i = 1, elec_num_tab_local(1) + iorb = occ(i,1) + hii += mo_one_e_integrals(iorb,iorb) + do j = i+1, elec_num_tab_local(1) + jorb = occ(j,1) + hii += mo_two_e_integrals_jj_anti(jorb,iorb) + enddo + enddo + + ! beta - beta + do i = 1, elec_num_tab_local(2) + iorb = occ(i,2) + hii += mo_one_e_integrals(iorb,iorb) + do j = i+1, elec_num_tab_local(2) + jorb = occ(j,2) + hii += mo_two_e_integrals_jj_anti(jorb,iorb) + enddo + enddo + + ! alpha - beta + do i = 1, elec_num_tab_local(2) + iorb = occ(i,2) + do j = 1, elec_num_tab_local(1) + jorb = occ(j,1) + hii += mo_two_e_integrals_jj(jorb,iorb) + enddo + enddo + +end diff --git a/src/determinants/mono_excitations_bielec.irp.f b/src/determinants/mono_excitations_bielec.irp.f new file mode 100644 index 00000000..a4f46887 --- /dev/null +++ b/src/determinants/mono_excitations_bielec.irp.f @@ -0,0 +1,136 @@ + use bitmasks +subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) + use bitmasks + implicit none + integer,intent(in) :: h,p,spin + double precision, intent(in) :: phase + integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2) + double precision, intent(out) :: hij + integer(bit_kind) :: differences(N_int,2) + integer(bit_kind) :: hole(N_int,2) + integer(bit_kind) :: partcl(N_int,2) + integer :: occ_hole(N_int*bit_kind_size,2) + integer :: occ_partcl(N_int*bit_kind_size,2) + integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2) + integer :: i0,i + do i = 1, N_int + differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1)) + differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2)) + hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1)) + hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2)) + partcl(i,1) = iand(differences(i,1),det_1(i,1)) + partcl(i,2) = iand(differences(i,2),det_1(i,2)) + enddo + call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int) + call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int) + hij = fock_wee_closed_shell(h,p) + ! holes :: direct terms + do i0 = 1, n_occ_ab_hole(1) + i = occ_hole(i0,1) + hij -= big_array_coulomb_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map) + enddo + do i0 = 1, n_occ_ab_hole(2) + i = occ_hole(i0,2) + hij -= big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map) + enddo + + ! holes :: exchange terms + do i0 = 1, n_occ_ab_hole(spin) + i = occ_hole(i0,spin) + hij += big_array_exchange_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map) + enddo + + ! particles :: direct terms + do i0 = 1, n_occ_ab_partcl(1) + i = occ_partcl(i0,1) + hij += big_array_coulomb_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map) + enddo + do i0 = 1, n_occ_ab_partcl(2) + i = occ_partcl(i0,2) + hij += big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map) + enddo + + ! particles :: exchange terms + do i0 = 1, n_occ_ab_partcl(spin) + i = occ_partcl(i0,spin) + hij -= big_array_exchange_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map) + enddo + hij = hij * phase + +end + + +BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ] + implicit none + integer :: i0,j0,i,j,k0,k + integer :: n_occ_ab(2) + integer :: occ(N_int*bit_kind_size,2) + integer :: n_occ_ab_virt(2) + integer :: occ_virt(N_int*bit_kind_size,2) + integer(bit_kind) :: key_test(N_int) + integer(bit_kind) :: key_virt(N_int,2) + + call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int) + do i = 1, N_int + key_virt(i,1) = full_ijkl_bitmask(i) + key_virt(i,2) = full_ijkl_bitmask(i) + key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1)) + key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2)) + enddo + double precision :: array_coulomb(mo_num),array_exchange(mo_num) + call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) + ! docc ---> virt mono excitations + do i0 = 1, n_occ_ab(1) + i=occ(i0,1) + do j0 = 1, n_occ_ab_virt(1) + j = occ_virt(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + double precision :: accu + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu + enddo + enddo + + ! virt ---> virt mono excitations + do i0 = 1, n_occ_ab_virt(1) + i=occ_virt(i0,1) + do j0 = 1, n_occ_ab_virt(1) + j = occ_virt(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu + enddo + enddo + + ! docc ---> docc mono excitations + do i0 = 1, n_occ_ab(1) + i=occ(i0,1) + do j0 = 1, n_occ_ab(1) + j = occ(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu + enddo + enddo + +END_PROVIDER + + diff --git a/src/determinants/occ_pattern.irp.f b/src/determinants/occ_pattern.irp.f new file mode 100644 index 00000000..f8f50a28 --- /dev/null +++ b/src/determinants/occ_pattern.irp.f @@ -0,0 +1,461 @@ +use bitmasks +subroutine occ_pattern_of_det(d,o,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Transforms a determinant to an occupation pattern + ! + ! occ(:,1) : Single occupations + ! + ! occ(:,2) : Double occupations + ! + END_DOC + integer ,intent(in) :: Nint + integer(bit_kind),intent(in) :: d(Nint,2) + integer(bit_kind),intent(out) :: o(Nint,2) + + integer :: k + + do k=1,Nint + o(k,1) = ieor(d(k,1),d(k,2)) + o(k,2) = iand(d(k,1),d(k,2)) + enddo +end + + +subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Number of possible determinants for a given occ_pattern + END_DOC + integer ,intent(in) :: Nint, n_alpha + integer(bit_kind),intent(in) :: o(Nint,2) + integer, intent(out) :: sze + integer :: amax,bmax,k + double precision, external :: binom_func + + bmax = 0 + amax = n_alpha + do k=1,Nint + bmax += popcnt( o(k,1) ) + amax -= popcnt( o(k,2) ) + enddo + if (binom_int(bmax, amax) > huge(1)) then + print *, irp_here, ': Too many determinants to generate' + stop 1 + endif + sze = int(binom_int(bmax, amax),4) +end + + +subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Generate all possible determinants for a give occ_pattern + END_DOC + integer ,intent(in) :: Nint + integer ,intent(in) :: n_alpha ! Number of alpha electrons + integer ,intent(inout) :: sze ! Dimension of the output dets + integer(bit_kind),intent(in) :: o(Nint,2) ! Occ patters + integer(bit_kind),intent(out) :: d(Nint,2,sze) ! Output determinants + + integer :: i, k, n, ispin, ispin2 + + ! Extract list of singly occupied MOs as (int,pos) pairs + ! ------------------------------------------------------ + + integer :: iint(2*n_alpha), ipos(2*n_alpha) + integer(bit_kind) :: v, t, tt, diff, v_prev + integer :: n_alpha_in_single + + n=0 + n_alpha_in_single = n_alpha + do i=1,Nint + v = o(i,1) + do while(v /= 0_bit_kind) + n = n+1 + iint(n) = i + ipos(n) = trailz(v) + v = iand(v,v-1) + enddo + n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) ) + enddo + + v = shiftl(1,n_alpha_in_single) - 1 + + ! Initialize first determinant + d(:,1,1) = o(:,2) + d(:,2,1) = o(:,2) + + do k=1,n_alpha_in_single + d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) ) + enddo + + do k=n_alpha_in_single+1,n + d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) ) + enddo + + sze = int(binom_int(n,n_alpha_in_single),4) + + if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then + + ! Time reversal symmetry + d(:,1,2) = d(:,2,1) + d(:,2,2) = d(:,1,1) + + do i=3,sze,2 + ! Generate next permutation with Anderson's algorithm + v_prev = v + t = ior(v,v-1) + tt = t+1 + v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) ) + + ! Find what has changed between v_prev and v + diff = ieor(v,v_prev) + + ! Initialize with previous determinant + d(:,1,i) = d(:,1,i-2) + d(:,2,i) = d(:,2,i-2) + + ! Swap bits only where they have changed from v_prev to v + do while (diff /= 0_bit_kind) + k = trailz(diff)+1 + if (btest(v,k-1)) then + d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) ) + d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) ) + else + d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) ) + d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) ) + endif + diff = iand(diff,diff-1_bit_kind) + enddo + + ! Time reversal symmetry + d(:,1,i+1) = d(:,2,i) + d(:,2,i+1) = d(:,1,i) + + enddo + + else + + do i=2,sze + ! Generate next permutation with Anderson's algorithm + v_prev = v + t = ior(v,v-1) + tt = t+1 + v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) ) + + ! Find what has changed between v_prev and v + diff = ieor(v,v_prev) + + ! Initialize with previous determinant + d(:,1,i) = d(:,1,i-1) + d(:,2,i) = d(:,2,i-1) + + ! Swap bits only where they have changed from v_prev to v + do while (diff /= 0_bit_kind) + k = trailz(diff)+1 + if (btest(v,k-1)) then + d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) ) + d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) ) + else + d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) ) + d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) ) + endif + diff = iand(diff,diff-1_bit_kind) + enddo + + enddo + + endif + +end + + + BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_occ_pattern ] + implicit none + BEGIN_DOC + ! Array of the occ_patterns present in the wave function. + ! + ! psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations + ! + ! psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations + ! + ! The occ patterns are sorted by :c:func:`occ_pattern_search_key` + END_DOC + integer :: i,j,k + + ! create + do i = 1, N_det + do k = 1, N_int + psi_occ_pattern(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i)) + psi_occ_pattern(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i)) + enddo + enddo + + ! Sort + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: occ_pattern_search_key + integer(bit_kind), allocatable :: tmp_array(:,:,:) + logical,allocatable :: duplicate(:) + logical :: dup + + + allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,N_det) ) + + do i=1,N_det + iorder(i) = i + bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int) + enddo + + call i8sort(bit_tmp,iorder,N_det) + + + !$OMP PARALLEL DEFAULT(shared) PRIVATE(i,j,k,dup) + + !$OMP DO + do i=1,N_det + do k=1,N_int + tmp_array(k,1,i) = psi_occ_pattern(k,1,iorder(i)) + tmp_array(k,2,i) = psi_occ_pattern(k,2,iorder(i)) + enddo + duplicate(i) = .False. + enddo + !$OMP END DO + + ! Find duplicates + !$OMP DO + do i=1,N_det-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j+=1 + if (j>N_det) then + exit + endif + cycle + endif + dup = .True. + do k=1,N_int + if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & + .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then + dup = .False. + exit + endif + enddo + if (dup) then + duplicate(j) = .True. + endif + j+=1 + if (j>N_det) then + exit + endif + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + ! Copy filtered result + N_occ_pattern=0 + do i=1,N_det + if (duplicate(i)) then + cycle + endif + N_occ_pattern += 1 + do k=1,N_int + psi_occ_pattern(k,1,N_occ_pattern) = tmp_array(k,1,i) + psi_occ_pattern(k,2,N_occ_pattern) = tmp_array(k,2,i) + enddo + enddo + +!- Check +! print *, 'Checking for duplicates in occ pattern' +! do i=1,N_occ_pattern +! do j=i+1,N_occ_pattern +! duplicate(1) = .True. +! do k=1,N_int +! if (psi_occ_pattern(k,1,i) /= psi_occ_pattern(k,1,j)) then +! duplicate(1) = .False. +! exit +! endif +! if (psi_occ_pattern(k,2,i) /= psi_occ_pattern(k,2,j)) then +! duplicate(1) = .False. +! exit +! endif +! enddo +! if (duplicate(1)) then +! call debug_det(psi_occ_pattern(1,1,i),N_int) +! call debug_det(psi_occ_pattern(1,1,j),N_int) +! stop 'DUPLICATE' +! endif +! enddo +! enddo +! print *, 'No duplicates' +!- + deallocate(iorder,duplicate,bit_tmp,tmp_array) + +END_PROVIDER + +BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ] + implicit none + BEGIN_DOC + ! Returns the index of the occupation pattern for each determinant + END_DOC + integer :: i,j,k,r,l + integer*8 :: key + integer(bit_kind) :: occ(N_int,2) + logical :: found + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: occ_pattern_search_key + + allocate(bit_tmp(N_occ_pattern)) + do i=1,N_occ_pattern + bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int) + enddo + + !$OMP PARALLEL DO DEFAULT(SHARED) & + !$OMP PRIVATE(i,k,j,r,l,key,found,occ) + do i=1,N_det + do k = 1, N_int + occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i)) + occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i)) + enddo + + key = occ_pattern_search_key(occ,N_int) + + ! TODO: Binary search + l = 1 + r = N_occ_pattern +! do while(r-l > 32) +! j = shiftr(r+l,1) +! if (bit_tmp(j) < key) then +! l = j +! else +! r = j +! endif +! enddo + do j=l,r + found = .True. + do k=1,N_int + if ( (occ(k,1) /= psi_occ_pattern(k,1,j)) & + .or. (occ(k,2) /= psi_occ_pattern(k,2,j)) ) then + found = .False. + exit + endif + enddo + if (found) then + det_to_occ_pattern(i) = j + exit + endif + enddo + + if (.not.found) then + print *, '3 bug in ', irp_here + stop -1 + endif + enddo + !$OMP END PARALLEL DO + deallocate(bit_tmp) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, psi_occ_pattern_Hii, (N_occ_pattern) ] + implicit none + BEGIN_DOC + ! $\langle I|H|I \rangle$ where $|I\rangle$ is an occupation pattern. + ! This is the minimum $H_{ii}$, where the $|i\rangle$ are the + ! determinants of $|I\rangle$. + END_DOC + integer :: j, i + + psi_occ_pattern_Hii(:) = huge(1.d0) + do i=1,N_det + j = det_to_occ_pattern(i) + psi_occ_pattern_Hii(j) = min(psi_occ_pattern_Hii(j), psi_det_Hii(i)) + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states) ] + implicit none + BEGIN_DOC + ! Weight of the occupation patterns in the wave function + END_DOC + integer :: i,j,k + weight_occ_pattern = 0.d0 + do i=1,N_det + j = det_to_occ_pattern(i) + do k=1,N_states + weight_occ_pattern(j,k) += psi_coef(i,k) * psi_coef(i,k) + enddo + enddo +END_PROVIDER + + +subroutine make_s2_eigenfunction + implicit none + integer :: i,j,k + integer :: smax, s + integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:) + integer :: N_det_new, ithread, omp_get_thread_num + integer, parameter :: bufsze = 1000 + logical, external :: is_in_wavefunction + + call write_int(6,N_occ_pattern,'Number of occupation patterns') + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int) & + !$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k) + N_det_new = 0 + call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int) + allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) ) + smax = s + ithread=0 + !$ ithread = omp_get_thread_num() + !$OMP DO SCHEDULE (dynamic,1000) + do i=1,N_occ_pattern + call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int) + s += 1 + if (s > smax) then + deallocate(d) + allocate ( d(N_int,2,s+64) ) + smax = s + endif + call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int) + do j=1,s + if ( is_in_wavefunction(d(1,1,j), N_int) ) then + cycle + endif + N_det_new += 1 + det_buffer(:,:,N_det_new) = d(:,:,j) + if (N_det_new == bufsze) then + call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread) + N_det_new = 0 + endif + enddo + enddo + !$OMP END DO NOWAIT + + if (N_det_new > 0) then + call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread) + endif + !$OMP BARRIER + deallocate(d,det_buffer) + !$OMP END PARALLEL + + call copy_H_apply_buffer_to_wf + SOFT_TOUCH N_det psi_coef psi_det psi_occ_pattern N_occ_pattern + call write_time(6) + +end + + + diff --git a/src/determinants/psi_cas.irp.f b/src/determinants/psi_cas.irp.f new file mode 100644 index 00000000..8698512f --- /dev/null +++ b/src/determinants/psi_cas.irp.f @@ -0,0 +1,171 @@ +use bitmasks + + BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_cas_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_cas, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_cas ] + implicit none + BEGIN_DOC + ! |CAS| wave function, defined from the application of the |CAS| bitmask on the + ! determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. + END_DOC + integer :: i, k, l + logical :: good + N_det_cas = 0 + do i=1,N_det + do l = 1, N_states + psi_cas_coef(i,l) = 0.d0 + enddo + do l=1,n_cas_bitmask + good = .True. + do k=1,N_int + good = good .and. ( & + iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), hf_bitmask(k,1)) ) .and. ( & + iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), hf_bitmask(k,2)) ) + enddo + if (good) then + exit + endif + enddo + if (good) then + N_det_cas = N_det_cas+1 + do k=1,N_int + psi_cas(k,1,N_det_cas) = psi_det(k,1,i) + psi_cas(k,2,N_det_cas) = psi_det(k,2,i) + enddo + idx_cas(N_det_cas) = i + do k=1,N_states + psi_cas_coef(N_det_cas,k) = psi_coef(i,k) + enddo + endif + enddo + call write_int(6,N_det_cas, 'Number of determinants in the CAS') + +END_PROVIDER + + + BEGIN_PROVIDER [ integer(bit_kind), psi_cas_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_cas_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! |CAS| determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_cas, psi_cas, psi_cas_coef, size(psi_cas_coef,1), & + psi_cas_sorted_bit, psi_cas_coef_sorted_bit, N_states) + +END_PROVIDER + + + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_cas_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_non_cas, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_non_cas ] + implicit none + BEGIN_DOC + ! Set of determinants which are not part of the |CAS|, defined from the application + ! of the |CAS| bitmask on the determinants. + ! idx_non_cas gives the indice of the determinant in psi_det. + END_DOC + integer :: i_non_cas,j,k + integer :: degree + logical :: in_cas + i_non_cas =0 + do k=1,N_det + in_cas = .False. + do j=1,N_det_cas + call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int) + if (degree == 0) then + in_cas = .True. + exit + endif + enddo + if (.not.in_cas) then + double precision :: hij + i_non_cas += 1 + do j=1,N_int + psi_non_cas(j,1,i_non_cas) = psi_det(j,1,k) + psi_non_cas(j,2,i_non_cas) = psi_det(j,2,k) + enddo + do j=1,N_states + psi_non_cas_coef(i_non_cas,j) = psi_coef(k,j) + enddo + idx_non_cas(i_non_cas) = k + endif + enddo + N_det_non_cas = i_non_cas +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_cas_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! |CAS| determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_cas, psi_non_cas, psi_non_cas_coef, size(psi_non_cas_coef,1), & + psi_non_cas_sorted_bit, psi_non_cas_coef_sorted_bit, N_states) + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, H_matrix_cas, (N_det_cas,N_det_cas)] + implicit none + integer :: i,j + double precision :: hij + do i = 1, N_det_cas + do j = 1, N_det_cas + call i_H_j(psi_cas(1,1,i),psi_cas(1,1,j),N_int,hij) + H_matrix_cas(i,j) = hij + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_coef_cas_diagonalized, (N_det_cas,N_states)] +&BEGIN_PROVIDER [double precision, psi_cas_energy_diagonalized, (N_states)] + implicit none + integer :: i,j + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) + allocate (eigenvectors(size(H_matrix_cas,1),N_det_cas)) + allocate (eigenvalues(N_det_cas)) + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_cas,size(H_matrix_cas,1),N_det_cas) + do i = 1, N_states + psi_cas_energy_diagonalized(i) = eigenvalues(i) + do j = 1, N_det_cas + psi_coef_cas_diagonalized(j,i) = eigenvectors(j,i) + enddo + enddo + + + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_cas_energy, (N_states)] + implicit none + BEGIN_DOC +! Variational energy of $\Psi_{CAS}$, where $\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle$. + END_DOC + integer :: i,j,k + double precision :: hij,norm,u_dot_v + psi_cas_energy = 0.d0 + + + do k = 1, N_states + norm = 0.d0 + do i = 1, N_det_cas + norm += psi_cas_coef(i,k) * psi_cas_coef(i,k) + do j = 1, N_det_cas + psi_cas_energy(k) += psi_cas_coef(i,k) * psi_cas_coef(j,k) * H_matrix_cas(i,j) + enddo + enddo + psi_cas_energy(k) = psi_cas_energy(k) /norm + enddo + +END_PROVIDER + + + + diff --git a/src/determinants/psi_energy_mono_elec.irp.f b/src/determinants/psi_energy_mono_elec.irp.f new file mode 100644 index 00000000..d4334c0b --- /dev/null +++ b/src/determinants/psi_energy_mono_elec.irp.f @@ -0,0 +1,29 @@ + BEGIN_PROVIDER [ double precision, psi_energy_h_core, (N_states) ] + implicit none + integer :: i + integer :: j,k + double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num) + BEGIN_DOC +! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$ +! +! computed using the :c:data:`one_e_dm_mo_alpha` + +! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals` + END_DOC + psi_energy_h_core = 0.d0 + do i = 1, N_states + do j = 1, mo_num + do k = 1, mo_num + psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i)) + enddo + enddo + enddo + double precision :: accu + accu = 0.d0 + do i = 1, N_states + do j = 1, mo_num + accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i) + enddo + accu = (elec_alpha_num + elec_beta_num ) / accu + psi_energy_h_core(i) = psi_energy_h_core(i) * accu + enddo +END_PROVIDER diff --git a/src/determinants/ref_bitmask.irp.f b/src/determinants/ref_bitmask.irp.f new file mode 100644 index 00000000..14d55879 --- /dev/null +++ b/src/determinants/ref_bitmask.irp.f @@ -0,0 +1,57 @@ + BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] + use bitmasks + implicit none + BEGIN_DOC + ! Energy of the reference bitmask used in Slater rules + END_DOC + + integer :: occ(N_int*bit_kind_size,2) + integer :: i,j + + call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int) + call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int) + + + ref_bitmask_energy = 0.d0 + ref_bitmask_one_e_energy = 0.d0 + ref_bitmask_kinetic_energy = 0.d0 + ref_bitmask_e_n_energy = 0.d0 + ref_bitmask_two_e_energy = 0.d0 + + do i = 1, elec_beta_num + ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) + ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) + ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) + enddo + + do i = elec_beta_num+1,elec_alpha_num + ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + enddo + + do j= 1, elec_alpha_num + do i = j+1, elec_alpha_num + ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1)) + ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1)) + enddo + enddo + + do j= 1, elec_beta_num + do i = j+1, elec_beta_num + ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2)) + ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2)) + enddo + do i= 1, elec_alpha_num + ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) + ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) + enddo + enddo + ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy + +END_PROVIDER + diff --git a/src/determinants/s2.irp.f b/src/determinants/s2.irp.f new file mode 100644 index 00000000..52c111b2 --- /dev/null +++ b/src/determinants/s2.irp.f @@ -0,0 +1,386 @@ +double precision function diag_S_mat_elem(key_i,Nint) + implicit none + use bitmasks + include 'utils/constants.include.F' + + integer :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2) + BEGIN_DOC +! Returns + END_DOC + integer :: nup, i + integer(bit_kind) :: xorvec(N_int_max) + + do i=1,Nint + xorvec(i) = xor(key_i(i,1),key_i(i,2)) + enddo + + do i=1,Nint + xorvec(i) = iand(xorvec(i),key_i(i,1)) + enddo + + nup = 0 + do i=1,Nint + if (xorvec(i) /= 0_bit_kind) then + nup += popcnt(xorvec(i)) + endif + enddo + diag_S_mat_elem = dble(nup) + +end + +subroutine get_s2(key_i,key_j,Nint,s2) + implicit none + use bitmasks + BEGIN_DOC + ! Returns + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2) + integer(bit_kind), intent(in) :: key_j(Nint,2) + double precision, intent(out) :: s2 + integer :: exc(0:2,2,2) + integer :: degree + double precision :: phase_spsm + integer :: nup, i + + s2 = 0.d0 + !$FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + select case (degree) + case(2) + call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint) + if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta + if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then + s2 = -phase_spsm + endif + endif + case(0) + double precision, external :: diag_S_mat_elem + !DIR$ FORCEINLINE + s2 = diag_S_mat_elem(key_i,Nint) + end select +end + + BEGIN_PROVIDER [ double precision, S_z ] +&BEGIN_PROVIDER [ double precision, S_z2_Sz ] + implicit none + BEGIN_DOC +! z component of the Spin + END_DOC + + S_z = 0.5d0*dble(elec_alpha_num-elec_beta_num) + S_z2_Sz = S_z*(S_z-1.d0) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, expected_s2] + implicit none + BEGIN_DOC +! Expected value of |S^2| : S*(S+1) + END_DOC + logical :: has_expected_s2 + + call ezfio_has_determinants_expected_s2(has_expected_s2) + if (has_expected_s2) then + call ezfio_get_determinants_expected_s2(expected_s2) + else + double precision :: S + S = (elec_alpha_num-elec_beta_num)*0.5d0 + expected_s2 = S * (S+1.d0) + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, s2_values, (N_states) ] + implicit none + BEGIN_DOC +! array of the averaged values of the S^2 operator on the various states + END_DOC + integer :: i + call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size) + +END_PROVIDER + + + +subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + implicit none + BEGIN_DOC + ! Computes e_0 = / + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: n,Nint, N_st, sze_8 + double precision, intent(out) :: e_0(N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + + double precision, allocatable :: v_0(:,:) + double precision :: u_dot_u,u_dot_v + integer :: i,j + allocate (v_0(sze_8,N_st)) + + call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + do i=1,N_st + e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz + enddo +end + + + +subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Computes v_0 = S^2|u_0> + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: n,Nint + double precision, intent(out) :: v_0(n) + double precision, intent(in) :: u_0(n) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n) +end + +subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + implicit none + BEGIN_DOC + ! Computes v_0 = S^2|u_0> + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: N_st,n,Nint, sze_8 + double precision, intent(out) :: v_0(sze_8,N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + double precision :: s2_tmp + double precision, allocatable :: vt(:,:) + integer :: i,j,k,l, jj,ii + integer :: i0, j0 + + integer, allocatable :: shortcut(:,:), sort_idx(:,:) + integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:) + integer(bit_kind) :: sorted_i(Nint) + + integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate + + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (n>0) + PROVIDE ref_bitmask_energy + + allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2)) + v_0 = 0.d0 + + call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) + call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)& + !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8) + allocate(vt(sze_8,N_st)) + vt = 0.d0 + + do sh=1,shortcut(0,1) + !$OMP DO SCHEDULE(static,1) + do sh2=sh,shortcut(0,1) + exa = 0 + do ni=1,Nint + exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) + end do + if(exa > 2) then + cycle + end if + + do i=shortcut(sh,1),shortcut(sh+1,1)-1 + org_i = sort_idx(i,1) + if(sh==sh2) then + endi = i-1 + else + endi = shortcut(sh2+1,1)-1 + end if + do ni=1,Nint + sorted_i(ni) = sorted(ni,i,1) + enddo + + do j=shortcut(sh2,1),endi + org_j = sort_idx(j,1) + ext = exa + do ni=1,Nint + ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) + end do + if(ext <= 4) then + call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp) + do istate=1,N_st + vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate) + vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate) + enddo + endif + enddo + enddo + enddo + !$OMP END DO NOWAIT + enddo + + do sh=1,shortcut(0,2) + !$OMP DO + do i=shortcut(sh,2),shortcut(sh+1,2)-1 + org_i = sort_idx(i,2) + do j=shortcut(sh,2),i-1 + org_j = sort_idx(j,2) + ext = 0 + do ni=1,Nint + ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2))) + end do + if(ext == 4) then + call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp) + do istate=1,N_st + vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate) + vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate) + enddo + end if + end do + end do + !$OMP END DO NOWAIT + enddo + !$OMP BARRIER + + do istate=1,N_st + do i=n,1,-1 + !$OMP ATOMIC + v_0(i,istate) = v_0(i,istate) + vt(i,istate) + enddo + enddo + + deallocate(vt) + !$OMP END PARALLEL + + do i=1,n + call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp) + do istate=1,N_st + v_0(i,istate) += s2_tmp * u_0(i,istate) + enddo + enddo + + deallocate (shortcut, sort_idx, sorted, version) +end + + + + + + + +subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) + implicit none + use bitmasks + integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates + integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) + double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates) + double precision, intent(out) :: s2(nstates,nstates) + double precision :: s2_tmp,accu + integer :: i,j,l,jj,ll,kk + integer, allocatable :: idx(:) + BEGIN_DOC + ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states + ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j) + END_DOC + s2 = 0.d0 + do ll = 1, nstates + do jj = 1, nstates + accu = 0.d0 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i,j,kk,idx,s2_tmp) & + !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)& + !$OMP REDUCTION(+:accu) + allocate(idx(0:n)) + !$OMP DO SCHEDULE(dynamic) + do i = n,1,-1 ! Better OMP scheduling + call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp) + accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj) + call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx) + do kk=1,idx(0) + j = idx(kk) + call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp) + accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll) + enddo + enddo + !$OMP END DO + deallocate(idx) + !$OMP END PARALLEL + s2(ll,jj) += accu + enddo + enddo + do i = 1, nstates + do j =i+1,nstates + accu = 0.5d0 * (s2(i,j) + s2(j,i)) + s2(i,j) = accu + s2(j,i) = accu + enddo + enddo +end + + +subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array) + use bitmasks + implicit none + integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + double precision, intent(in) :: coef(Ndet_max,Nstate) + double precision, intent(out) :: i_S2_psi_array(Nstate) + + integer :: i, ii,j, i_in_key, i_in_coef + double precision :: phase + integer :: exc(0:2,2,2) + double precision :: s2ij + integer :: idx(0:Ndet) + BEGIN_DOC +! Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$. +! +! Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$ +! is connected. The $|J\rangle$ are searched in short pre-computed lists. + END_DOC + + ASSERT (Nint > 0) + ASSERT (N_int == Nint) + ASSERT (Nstate > 0) + ASSERT (Ndet > 0) + ASSERT (Ndet_max >= Ndet) + i_S2_psi_array = 0.d0 + + call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx) + if (Nstate == 1) then + + do ii=1,idx(0) + i_in_key = idx(ii) + i_in_coef = idx_key(idx(ii)) + !DIR$ FORCEINLINE + call get_s2(keys(1,1,i_in_key),key,Nint,s2ij) + ! TODO : Cache misses + i_S2_psi_array(1) = i_S2_psi_array(1) + coef(i_in_coef,1)*s2ij + enddo + + else + + do ii=1,idx(0) + i_in_key = idx(ii) + i_in_coef = idx_key(idx(ii)) + !DIR$ FORCEINLINE + call get_s2(keys(1,1,i_in_key),key,Nint,s2ij) + do j = 1, Nstate + i_S2_psi_array(j) = i_S2_psi_array(j) + coef(i_in_coef,j)*s2ij + enddo + enddo + + endif + +end diff --git a/src/determinants/single_excitations.irp.f b/src/determinants/single_excitations.irp.f new file mode 100644 index 00000000..32b2dc0c --- /dev/null +++ b/src/determinants/single_excitations.irp.f @@ -0,0 +1,156 @@ + use bitmasks +BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)] + implicit none + integer :: i,i0 + integer :: n_occ_ab(2) + integer :: occ(N_int*bit_kind_size,2) + call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int) + ! do the closed shell determinant + do i = 1, N_int + ref_closed_shell_bitmask(i,1) = ref_bitmask(i,1) + ref_closed_shell_bitmask(i,2) = ref_bitmask(i,2) + enddo + do i0 = elec_beta_num+1, elec_alpha_num + i=occ(i0,1) + call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int) + enddo + + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_num, mo_num) ] + implicit none + integer :: i0,j0,i,j,k0,k + integer :: n_occ_ab(2) + integer :: occ(N_int*bit_kind_size,2) + integer :: n_occ_ab_virt(2) + integer :: occ_virt(N_int*bit_kind_size,2) + integer(bit_kind) :: key_test(N_int) + integer(bit_kind) :: key_virt(N_int,2) + + call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int) + do i = 1, N_int + key_virt(i,1) = full_ijkl_bitmask(i) + key_virt(i,2) = full_ijkl_bitmask(i) + key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1)) + key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2)) + enddo + double precision, allocatable :: array_coulomb(:),array_exchange(:) + allocate (array_coulomb(mo_num),array_exchange(mo_num)) + call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) + ! docc ---> virt mono excitations + do i0 = 1, n_occ_ab(1) + i=occ(i0,1) + do j0 = 1, n_occ_ab_virt(1) + j = occ_virt(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + double precision :: accu + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_operator_closed_shell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j) + fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j) + enddo + enddo + + ! virt ---> virt mono excitations + do i0 = 1, n_occ_ab_virt(1) + i=occ_virt(i0,1) + do j0 = 1, n_occ_ab_virt(1) + j = occ_virt(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j) + fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j) + enddo + enddo + + ! docc ---> docc mono excitations + do i0 = 1, n_occ_ab(1) + i=occ(i0,1) + do j0 = 1, n_occ_ab(1) + j = occ(j0,1) + call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map) + call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map) + accu = 0.d0 + do k0 = 1, n_occ_ab(1) + k = occ(k0,1) + accu += 2.d0 * array_coulomb(k) - array_exchange(k) + enddo + fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j) + fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j) + enddo + enddo + deallocate(array_coulomb,array_exchange) + +END_PROVIDER + +subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) + use bitmasks + implicit none + integer,intent(in) :: h,p,spin + double precision, intent(in) :: phase + integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2) + double precision, intent(out) :: hij + integer(bit_kind) :: differences(N_int,2) + integer(bit_kind) :: hole(N_int,2) + integer(bit_kind) :: partcl(N_int,2) + integer :: occ_hole(N_int*bit_kind_size,2) + integer :: occ_partcl(N_int*bit_kind_size,2) + integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2) + integer :: i0,i + do i = 1, N_int + differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1)) + differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2)) + hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1)) + hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2)) + partcl(i,1) = iand(differences(i,1),det_1(i,1)) + partcl(i,2) = iand(differences(i,2),det_1(i,2)) + enddo + call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int) + call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int) + hij = fock_operator_closed_shell_ref_bitmask(h,p) + ! holes :: direct terms + do i0 = 1, n_occ_ab_hole(1) + i = occ_hole(i0,1) + hij -= big_array_coulomb_integrals(i,h,p) + enddo + do i0 = 1, n_occ_ab_hole(2) + i = occ_hole(i0,2) + hij -= big_array_coulomb_integrals(i,h,p) + enddo + + ! holes :: exchange terms + do i0 = 1, n_occ_ab_hole(spin) + i = occ_hole(i0,spin) + hij += big_array_exchange_integrals(i,h,p) + enddo + + ! particles :: direct terms + do i0 = 1, n_occ_ab_partcl(1) + i = occ_partcl(i0,1) + hij += big_array_coulomb_integrals(i,h,p) + enddo + do i0 = 1, n_occ_ab_partcl(2) + i = occ_partcl(i0,2) + hij += big_array_coulomb_integrals(i,h,p) + enddo + + ! particles :: exchange terms + do i0 = 1, n_occ_ab_partcl(spin) + i = occ_partcl(i0,spin) + hij -= big_array_exchange_integrals(i,h,p) + enddo + hij = hij * phase + +end + diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f new file mode 100644 index 00000000..a36d94a9 --- /dev/null +++ b/src/determinants/slater_rules.irp.f @@ -0,0 +1,2254 @@ +subroutine get_excitation_degree(key1,key2,degree,Nint) + use bitmasks + include 'utils/constants.include.F' + implicit none + BEGIN_DOC + ! Returns the excitation degree between two determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key1(Nint*2) + integer(bit_kind), intent(in) :: key2(Nint*2) + integer, intent(out) :: degree + + integer(bit_kind) :: xorvec(2*N_int_max) + integer :: l + + ASSERT (Nint > 0) + + select case (Nint) + + case (1) + xorvec(1) = xor( key1(1), key2(1)) + xorvec(2) = xor( key1(2), key2(2)) + degree = popcnt(xorvec(1))+popcnt(xorvec(2)) + + case (2) + xorvec(1) = xor( key1(1), key2(1)) + xorvec(2) = xor( key1(2), key2(2)) + xorvec(3) = xor( key1(3), key2(3)) + xorvec(4) = xor( key1(4), key2(4)) + degree = sum(popcnt(xorvec(1:4))) + + case (3) + do l=1,6 + xorvec(l) = xor( key1(l), key2(l)) + enddo + degree = sum(popcnt(xorvec(1:6))) + + case (4) + do l=1,8 + xorvec(l) = xor( key1(l), key2(l)) + enddo + degree = sum(popcnt(xorvec(1:8))) + + case default + integer :: lmax + lmax = shiftl(Nint,1) + do l=1,lmax + xorvec(l) = xor( key1(l), key2(l)) + enddo + degree = sum(popcnt(xorvec(1:lmax))) + + end select + + degree = shiftr(degree,1) + +end + + +subroutine get_excitation(det1,det2,exc,degree,phase,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the excitation operators between two determinants and the phase. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint,2) + integer(bit_kind), intent(in) :: det2(Nint,2) + integer, intent(out) :: exc(0:2,2,2) + integer, intent(out) :: degree + double precision, intent(out) :: phase + ! exc(number,hole/particle,spin) + ! ex : + ! exc(0,1,1) = number of holes alpha + ! exc(0,2,1) = number of particle alpha + ! exc(0,2,2) = number of particle beta + ! exc(1,2,1) = first particle alpha + ! exc(1,1,1) = first hole alpha + ! exc(1,2,2) = first particle beta + ! exc(1,1,2) = first hole beta + + ASSERT (Nint > 0) + + !DIR$ FORCEINLINE + call get_excitation_degree(det1,det2,degree,Nint) + select case (degree) + + case (3:) + degree = -1 + return + + case (2) + call get_double_excitation(det1,det2,exc,phase,Nint) + return + + case (1) + call get_mono_excitation(det1,det2,exc,phase,Nint) + return + + case(0) + return + + end select +end + +subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + use bitmasks + implicit none + BEGIN_DOC + ! Decodes the exc arrays returned by get_excitation. + ! h1,h2 : Holes + ! p1,p2 : Particles + ! s1,s2 : Spins (1:alpha, 2:beta) + ! degree : Degree of excitation + END_DOC + integer, intent(in) :: exc(0:2,2,2),degree + integer, intent(out) :: h1,h2,p1,p2,s1,s2 + ASSERT (degree > 0) + ASSERT (degree < 3) + + select case(degree) + case(2) + if (exc(0,1,1) == 2) then + h1 = exc(1,1,1) + h2 = exc(2,1,1) + p1 = exc(1,2,1) + p2 = exc(2,2,1) + s1 = 1 + s2 = 1 + else if (exc(0,1,2) == 2) then + h1 = exc(1,1,2) + h2 = exc(2,1,2) + p1 = exc(1,2,2) + p2 = exc(2,2,2) + s1 = 2 + s2 = 2 + else + h1 = exc(1,1,1) + h2 = exc(1,1,2) + p1 = exc(1,2,1) + p2 = exc(1,2,2) + s1 = 1 + s2 = 2 + endif + case(1) + if (exc(0,1,1) == 1) then + h1 = exc(1,1,1) + h2 = 0 + p1 = exc(1,2,1) + p2 = 0 + s1 = 1 + s2 = 0 + else + h1 = exc(1,1,2) + h2 = 0 + p1 = exc(1,2,2) + p2 = 0 + s1 = 2 + s2 = 0 + endif + case(0) + h1 = 0 + p1 = 0 + h2 = 0 + p2 = 0 + s1 = 0 + s2 = 0 + end select +end + +subroutine get_double_excitation(det1,det2,exc,phase,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the two excitation operators between two doubly excited determinants and the phase. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint,2) + integer(bit_kind), intent(in) :: det2(Nint,2) + integer, intent(out) :: exc(0:2,2,2) + double precision, intent(out) :: phase + integer :: tz + integer :: l, ispin, idx_hole, idx_particle, ishift + integer :: nperm + integer :: i,j,k,m,n + integer :: high, low + integer :: a,b,c,d + integer(bit_kind) :: hole, particle, tmp + double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) + + ASSERT (Nint > 0) + nperm = 0 + exc(0,1,1) = 0 + exc(0,2,1) = 0 + exc(0,1,2) = 0 + exc(0,2,2) = 0 + do ispin = 1,2 + idx_particle = 0 + idx_hole = 0 + ishift = 1-bit_kind_size + do l=1,Nint + ishift = ishift + bit_kind_size + if (det1(l,ispin) == det2(l,ispin)) then + cycle + endif + tmp = xor( det1(l,ispin), det2(l,ispin) ) + particle = iand(tmp, det2(l,ispin)) + hole = iand(tmp, det1(l,ispin)) + do while (particle /= 0_bit_kind) + tz = trailz(particle) + idx_particle = idx_particle + 1 + exc(0,2,ispin) = exc(0,2,ispin) + 1 + exc(idx_particle,2,ispin) = tz+ishift + particle = iand(particle,particle-1_bit_kind) + enddo + if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)==2 + exit + endif + do while (hole /= 0_bit_kind) + tz = trailz(hole) + idx_hole = idx_hole + 1 + exc(0,1,ispin) = exc(0,1,ispin) + 1 + exc(idx_hole,1,ispin) = tz+ishift + hole = iand(hole,hole-1_bit_kind) + enddo + if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin) + exit + endif + enddo + + select case (exc(0,1,ispin)) + case(0) + cycle + + case(1) + + high = max(exc(1,1,ispin), exc(1,2,ispin))-1 + low = min(exc(1,1,ispin), exc(1,2,ispin)) + + ASSERT (low >= 0) + ASSERT (high > 0) + + k = shiftr(high,bit_kind_shift)+1 + j = shiftr(low,bit_kind_shift)+1 + m = iand(high,bit_kind_size-1) + n = iand(low,bit_kind_size-1) + + if (j==k) then + nperm = nperm + popcnt(iand(det1(j,ispin), & + iand( shiftl(1_bit_kind,m)-1_bit_kind, & + not(shiftl(1_bit_kind,n))+1_bit_kind)) ) + else + nperm = nperm + popcnt( & + iand(det1(j,ispin), & + iand(not(0_bit_kind), & + (not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) & + + popcnt(iand(det1(k,ispin), & + (shiftl(1_bit_kind,m) - 1_bit_kind ) )) + + do i=j+1,k-1 + nperm = nperm + popcnt(det1(i,ispin)) + end do + + endif + + case (2) + + do l=1,2 + high = max(exc(l,1,ispin), exc(l,2,ispin))-1 + low = min(exc(l,1,ispin), exc(l,2,ispin)) + + ASSERT (low > 0) + ASSERT (high > 0) + + k = shiftr(high,bit_kind_shift)+1 + j = shiftr(low,bit_kind_shift)+1 + m = iand(high,bit_kind_size-1) + n = iand(low,bit_kind_size-1) + + if (j==k) then + nperm = nperm + popcnt(iand(det1(j,ispin), & + iand( shiftl(1_bit_kind,m)-1_bit_kind, & + not(shiftl(1_bit_kind,n))+1_bit_kind)) ) + else + nperm = nperm + popcnt( & + iand(det1(j,ispin), & + iand(not(0_bit_kind), & + (not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) & + + popcnt(iand(det1(k,ispin), & + (shiftl(1_bit_kind,m) - 1_bit_kind ) )) + + do i=j+1,k-1 + nperm = nperm + popcnt(det1(i,ispin)) + end do + + endif + + enddo + + a = min(exc(1,1,ispin), exc(1,2,ispin)) + b = max(exc(1,1,ispin), exc(1,2,ispin)) + c = min(exc(2,1,ispin), exc(2,2,ispin)) + d = max(exc(2,1,ispin), exc(2,2,ispin)) + if ((a 0) + nperm = 0 + exc(0,1,1) = 0 + exc(0,2,1) = 0 + exc(0,1,2) = 0 + exc(0,2,2) = 0 + do ispin = 1,2 + ishift = 1-bit_kind_size + do l=1,Nint + ishift = ishift + bit_kind_size + if (det1(l,ispin) == det2(l,ispin)) then + cycle + endif + tmp = xor( det1(l,ispin), det2(l,ispin) ) + particle = iand(tmp, det2(l,ispin)) + hole = iand(tmp, det1(l,ispin)) + if (particle /= 0_bit_kind) then + tz = trailz(particle) + exc(0,2,ispin) = 1 + exc(1,2,ispin) = tz+ishift + endif + if (hole /= 0_bit_kind) then + tz = trailz(hole) + exc(0,1,ispin) = 1 + exc(1,1,ispin) = tz+ishift + endif + + if ( iand(exc(0,1,ispin),exc(0,2,ispin)) /= 1) then ! exc(0,1,ispin)/=1 and exc(0,2,ispin) /= 1 + cycle + endif + + high = max(exc(1,1,ispin), exc(1,2,ispin))-1 + low = min(exc(1,1,ispin), exc(1,2,ispin)) + + ASSERT (low >= 0) + ASSERT (high > 0) + + k = shiftr(high,bit_kind_shift)+1 + j = shiftr(low,bit_kind_shift)+1 + m = iand(high,bit_kind_size-1) + n = iand(low,bit_kind_size-1) + + if (j==k) then + nperm = nperm + popcnt(iand(det1(j,ispin), & + iand( shiftl(1_bit_kind,m)-1_bit_kind, & + not(shiftl(1_bit_kind,n))+1_bit_kind)) ) + else + nperm = nperm + popcnt( & + iand(det1(j,ispin), & + iand(not(0_bit_kind), & + (not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) & + + popcnt(iand(det1(k,ispin), & + (shiftl(1_bit_kind,m) - 1_bit_kind ) )) + + do i=j+1,k-1 + nperm = nperm + popcnt(det1(i,ispin)) + end do + + endif + + phase = phase_dble(iand(nperm,1)) + return + + enddo + enddo + +end + +subroutine bitstring_to_list_ab( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + ! For alpha/beta determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint,2) + integer, intent(out) :: list(Nint*bit_kind_size,2) + integer, intent(out) :: n_elements(2) + + integer :: i, j, ishift + integer(bit_kind) :: l + + n_elements(1) = 0 + n_elements(2) = 0 + ishift = 1 + do i=1,Nint + l = string(i,1) + do while (l /= 0_bit_kind) + j = trailz(l) + n_elements(1) = n_elements(1)+1 + l = ibclr(l,j) + list(n_elements(1),1) = ishift+j + enddo + l = string(i,2) + do while (l /= 0_bit_kind) + j = trailz(l) + n_elements(2) = n_elements(2)+1 + l = ibclr(l,j) + list(n_elements(2),2) = ishift+j + enddo + ishift = ishift + bit_kind_size + enddo + +end + + +subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$ + ! where $i$ and $j$ are determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij, s2 + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_two_e_integral + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem, phase + integer :: n_occ_ab(2) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + s2 = 0d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + ! Mono alpha, mono beta + if (exc(0,1,1) == 1) then + if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then + s2 = -phase + endif + if(exc(1,1,1) == exc(1,2,2) )then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_two_e_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + endif + ! Double alpha + else if (exc(0,1,1) == 2) then + hij = phase*(get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_map) ) + ! Double beta + else if (exc(0,1,2) == 2) then + hij = phase*(get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + ! Mono alpha + if (exc(0,1,1) == 1) then + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + ! Mono beta + else + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + endif + call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) + + case (0) + double precision, external :: diag_S_mat_elem + s2 = diag_S_mat_elem(key_i,Nint) + hij = diag_H_mat_elem(key_i,Nint) + end select +end + + + +subroutine i_H_j(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_two_e_integral + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem, phase + integer :: n_occ_ab(2) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,2,2) )then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_two_e_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + endif + call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) + + case (0) + hij = diag_H_mat_elem(key_i,Nint) + end select +end + + + + + +subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij,hmono,hdouble,phase + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_two_e_integral + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem + integer :: n_occ_ab(2) + logical :: has_mipi(Nint*bit_kind_size) + double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + hmono = 0.d0 + hdouble = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + hij = phase*get_two_e_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_map) ) + + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + has_mipi = .False. + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + do k = 1, elec_alpha_num + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map) + miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + do k = 1, elec_beta_num + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + + do k = 1, elec_alpha_num + hdouble = hdouble + mipi(occ(k,1)) - miip(occ(k,1)) + enddo + do k = 1, elec_beta_num + hdouble = hdouble + mipi(occ(k,2)) + enddo + + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + do k = 1, elec_beta_num + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map) + miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + do k = 1, elec_alpha_num + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + + do k = 1, elec_alpha_num + hdouble = hdouble + mipi(occ(k,1)) + enddo + do k = 1, elec_beta_num + hdouble = hdouble + mipi(occ(k,2)) - miip(occ(k,2)) + enddo + + endif + hmono = mo_one_e_integrals(m,p) + hij = phase*(hdouble + hmono) + + case (0) + phase = 1.d0 + hij = diag_H_mat_elem(key_i,Nint) + end select +end + +subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint) + use bitmasks + implicit none + + integer, intent(in) :: N_fullList + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList) + integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList) + integer,intent(out) :: idx_miniList(N_fullList), N_miniList + integer(bit_kind) :: key_mask(Nint, 2) + integer :: ni, k, i, n_a, n_b, e_a, e_b + + + n_a = popcnt(key_mask(1,1)) + n_b = popcnt(key_mask(1,2)) + do ni=2,nint + n_a = n_a + popcnt(key_mask(ni,1)) + n_b = n_b + popcnt(key_mask(ni,2)) + end do + + if(n_a == 0) then + N_miniList = N_fullList + do k=1,N_fullList + do ni=1,Nint + miniList(ni,1,k) = fullList(ni,1,k) + miniList(ni,2,k) = fullList(ni,2,k) + enddo + enddo + do i=1,N_fullList + idx_miniList(i) = i + end do + return + end if + + N_miniList = 0 + + integer :: e_ab + e_ab = n_a+n_b + do i=1,N_fullList + e_a = e_ab - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) & + - popcnt(iand(fullList(1, 2, i), key_mask(1, 2))) + do ni=2,nint + e_a = e_a - popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) & + - popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) + end do + + if(e_a > 2) then + cycle + endif + + N_miniList = N_miniList + 1 + miniList(1,1,N_miniList) = fullList(1,1,i) + miniList(1,2,N_miniList) = fullList(1,2,i) + do ni=2,Nint + miniList(ni,1,N_miniList) = fullList(ni,1,i) + miniList(ni,2,N_miniList) = fullList(ni,2,i) + enddo + idx_miniList(N_miniList) = i + + end do +end subroutine + +subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) + use bitmasks + implicit none + + integer, intent(in) :: N_fullList + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList) + integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList) + integer(bit_kind), allocatable :: subList(:,:,:) + logical,intent(out) :: fullMatch + integer,intent(out) :: N_miniList + integer(bit_kind) :: key_mask(Nint, 2) + integer :: ni, i, k, l, N_subList + + allocate (subList(Nint, 2, N_fullList)) + + fullMatch = .false. + N_miniList = 0 + N_subList = 0 + l = popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) + do ni = 2,Nint + l = l + popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2)) + end do + + if(l == 0) then + N_miniList = N_fullList + do k=1,N_fullList + do ni=1,Nint + miniList(ni,1,k) = fullList(ni,1,k) + miniList(ni,2,k) = fullList(ni,2,k) + enddo + enddo + else + do i=N_fullList,1,-1 + k = l + do ni=1,nint + k -= popcnt(iand(key_mask(ni,1), fullList(ni,1,i))) + popcnt(iand(key_mask(ni,2), fullList(ni,2,i))) + end do + if(k == 2) then + N_subList += 1 + do ni=1,Nint + subList(ni,1,N_subList) = fullList(ni,1,i) + subList(ni,2,N_subList) = fullList(ni,2,i) + enddo + else if(k == 1) then + N_minilist += 1 + do ni=1,Nint + miniList(ni,1,N_minilist) = fullList(ni,1,i) + miniList(ni,2,N_minilist) = fullList(ni,2,i) + enddo + else if(k == 0) then + N_minilist += 1 + do ni=1,Nint + miniList(ni,1,N_minilist) = fullList(ni,1,i) + miniList(ni,2,N_minilist) = fullList(ni,2,i) + enddo +! fullMatch = .true. +! return + end if + end do + end if + + if(N_subList > 0) then + do k=1,N_subList + do ni=1,Nint + miniList(ni,1,N_minilist+k) = sublist(ni,1,k) + miniList(ni,2,N_minilist+k) = sublist(ni,2,k) + enddo + enddo + N_minilist = N_minilist + N_subList + end if + + deallocate(sublist) +end subroutine + + +subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) + use bitmasks + implicit none + BEGIN_DOC +! Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$. +! +! Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ +! is connected. +! The i_H_psi_minilist is much faster but requires to build the +! minilists. + END_DOC + integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + double precision, intent(in) :: coef(Ndet_max,Nstate) + double precision, intent(out) :: i_H_psi_array(Nstate) + + integer :: i, ii,j + double precision :: phase + integer :: exc(0:2,2,2) + double precision :: hij + integer, allocatable :: idx(:) + + ASSERT (Nint > 0) + ASSERT (N_int == Nint) + ASSERT (Nstate > 0) + ASSERT (Ndet > 0) + ASSERT (Ndet_max >= Ndet) + allocate(idx(0:Ndet)) + + i_H_psi_array = 0.d0 + + call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) + if (Nstate == 1) then + + do ii=1,idx(0) + i = idx(ii) + !DIR$ FORCEINLINE + call i_H_j(keys(1,1,i),key,Nint,hij) + i_H_psi_array(1) = i_H_psi_array(1) + coef(i,1)*hij + enddo + + else + + do ii=1,idx(0) + i = idx(ii) + !DIR$ FORCEINLINE + call i_H_j(keys(1,1,i),key,Nint,hij) + do j = 1, Nstate + i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij + enddo + enddo + + endif + +end + + +subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) + use bitmasks + implicit none + integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + double precision, intent(in) :: coef(Ndet_max,Nstate) + double precision, intent(out) :: i_H_psi_array(Nstate) + + integer :: i, ii,j, i_in_key, i_in_coef + double precision :: phase + integer :: exc(0:2,2,2) + double precision :: hij + integer, allocatable :: idx(:) + BEGIN_DOC +! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$. +! +! Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ +! is connected. The $|J\rangle$ are searched in short pre-computed lists. + END_DOC + + ASSERT (Nint > 0) + ASSERT (N_int == Nint) + ASSERT (Nstate > 0) + ASSERT (Ndet > 0) + ASSERT (Ndet_max >= Ndet) + allocate(idx(0:Ndet)) + i_H_psi_array = 0.d0 + + call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx) + if (Nstate == 1) then + + do ii=1,idx(0) + i_in_key = idx(ii) + i_in_coef = idx_key(idx(ii)) + !DIR$ FORCEINLINE + call i_H_j(keys(1,1,i_in_key),key,Nint,hij) + ! TODO : Cache misses + i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij + enddo + + else + + do ii=1,idx(0) + i_in_key = idx(ii) + i_in_coef = idx_key(idx(ii)) + !DIR$ FORCEINLINE + call i_H_j(keys(1,1,i_in_key),key,Nint,hij) + do j = 1, Nstate + i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij + enddo + enddo + + endif + +end + + + + +subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants and returns only + ! the single excitations. + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + + integer :: i,l,d,m + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + if (d > 2) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (d > 2) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (d > 2) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = 0 + !DIR$ LOOP COUNT MIN(4) + do m=1,Nint + d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + + popcnt(xor( key1(m,2,i), key2(m,2))) + enddo + if (d > 2) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + endif + idx(0) = l-1 +end + + +subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants and return only the + ! single excitations and the connections through exchange integrals. + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + integer(bit_kind) :: key_tmp(Nint,2) + + integer :: i,l,d,m + integer :: exchange_1,exchange_2 + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + key_tmp(1,1) = xor(key1(1,1,i),key2(1,1)) + key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) + if(popcnt(key_tmp(1,1)) .ge.3 .or. popcnt(key_tmp(1,2)) .ge.3 )cycle !! no double excitations of same spin + if (d > 4)cycle + if (d ==4)then + if(popcnt(xor(key_tmp(1,1),key_tmp(1,2))) == 0)then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + else + + print*, 'get_excitation_degree_vector_mono_or_exchange not yet implemented for N_int > 1 ...' + stop + + endif + idx(0) = l-1 +end + + + + +subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants and return only the + ! single excitations and the connections through exchange integrals. + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + integer(bit_kind) :: key_tmp(Nint,2) + + integer :: i,l,d,m + integer :: degree_alpha, degree_beta + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + if (d .ne.4)cycle + key_tmp(1,1) = xor(key1(1,1,i),key2(1,1)) + key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) + degree_alpha = popcnt(key_tmp(1,1)) + degree_beta = popcnt(key_tmp(1,2)) + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + enddo + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (d .ne.4)cycle + key_tmp(1,1) = xor(key1(1,1,i),key2(1,1)) + key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) + key_tmp(2,1) = xor(key1(2,1,i),key2(2,1)) + key_tmp(2,2) = xor(key1(2,2,i),key2(2,2)) + degree_alpha = popcnt(key_tmp(1,1)) + popcnt(key_tmp(2,1)) + degree_beta = popcnt(key_tmp(1,2)) + popcnt(key_tmp(2,2)) + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (d .ne.4)cycle + key_tmp(1,1) = xor(key1(1,1,i),key2(1,1)) + key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) + key_tmp(2,1) = xor(key1(2,1,i),key2(2,1)) + key_tmp(2,2) = xor(key1(2,2,i),key2(2,2)) + key_tmp(3,1) = xor(key1(3,1,i),key2(3,1)) + key_tmp(3,2) = xor(key1(3,2,i),key2(3,2)) + degree_alpha = popcnt(key_tmp(1,1)) + popcnt(key_tmp(2,1)) + popcnt(key_tmp(3,1)) + degree_beta = popcnt(key_tmp(1,2)) + popcnt(key_tmp(2,2)) + popcnt(key_tmp(3,2)) + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = 0 + degree_alpha = 0 + degree_beta = 0 + !DIR$ LOOP COUNT MIN(4) + do m=1,Nint + d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + + popcnt(xor( key1(m,2,i), key2(m,2))) + key_tmp(m,1) = xor(key1(m,1,i),key2(m,1)) + key_tmp(m,2) = xor(key1(m,2,i),key2(m,2)) + degree_alpha += popcnt(key_tmp(m,1)) + degree_beta += popcnt(key_tmp(m,2)) + enddo + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + enddo + + endif + idx(0) = l-1 +end + + +subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants and return only the single + ! excitations and the connections through exchange integrals. + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + + integer :: i,l,d,m + integer :: exchange_1,exchange_2 + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + exchange_1 = popcnt(xor(ior(key1(1,1,i),key1(1,2,i)),ior(key2(1,1),key2(1,2)))) + exchange_2 = popcnt(ior(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + if(i==99)then + integer(bit_kind) :: key_test(N_int,2) + key_test(1,2) = 0_bit_kind + call debug_det(key2,N_int) + key_test(1,1) = ior(key2(1,1),key2(1,2)) + call debug_det(key_test,N_int) + key_test(1,1) = ior(key1(1,1,i),key1(1,2,i)) + call debug_det(key1(1,1,i),N_int) + call debug_det(key_test,N_int) + key_test(1,1) = xor(ior(key1(1,1,i),key1(1,2,i)),ior(key2(1,1),key2(1,2))) + call debug_det(key_test,N_int) + print*, exchange_1 , exchange_2 + stop + endif + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + exchange_1 = popcnt(xor(iand(key1(1,1,i),key1(1,2,i)),iand(key2(1,2),key2(1,2)))) + & + popcnt(xor(iand(key1(2,1,i),key1(2,2,i)),iand(key2(2,2),key2(2,2)))) + exchange_2 = popcnt(iand(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + & + popcnt(iand(xor(key1(2,1,i),key2(2,1)),xor(key1(2,2,i),key2(2,2)))) + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + exchange_1 = popcnt(xor(iand(key1(1,1,i),key1(1,2,i)),iand(key2(1,1),key2(1,2)))) + & + popcnt(xor(iand(key1(2,1,i),key1(2,2,i)),iand(key2(2,1),key2(2,2)))) + & + popcnt(xor(iand(key1(3,1,i),key1(3,2,i)),iand(key2(3,1),key2(3,2)))) + exchange_2 = popcnt(iand(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + & + popcnt(iand(xor(key1(2,1,i),key2(2,1)),xor(key1(2,2,i),key2(2,2)))) + & + popcnt(iand(xor(key1(3,1,i),key2(3,1)),xor(key1(3,2,i),key2(3,2)))) + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = 0 + exchange_1 = 0 + exchange_2 = 0 + !DIR$ LOOP COUNT MIN(4) + do m=1,Nint + d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + + popcnt(xor( key1(m,2,i), key2(m,2))) + exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) + exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) + enddo + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + else + cycle + endif + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + endif + idx(0) = l-1 +end + + +subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants. + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + + integer :: i,l,d,m + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + if (d > 4) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==2) then + + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (d > 4) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (d > 4) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + else + + do i=1,sze + d = 0 + do m=1,Nint + d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + + popcnt(xor( key1(m,2,i), key2(m,2))) + enddo + if (d > 4) then + cycle + else + degree(l) = shiftr(d,1) + idx(l) = i + l = l+1 + endif + enddo + + endif + idx(0) = l-1 +end + + + + +double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from + ! a reference. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_ref(Nint,2), det_pert(Nint,2) + double precision, intent(in) :: fock_diag_tmp(2,mo_num+1) + + integer :: degree + double precision :: phase, E0 + integer :: exc(0:2,2,2) + integer :: h1, p1, h2, p2, s1, s2 + + call get_excitation_degree(det_ref,det_pert,degree,Nint) + E0 = fock_diag_tmp(1,mo_num+1) + if (degree == 2) then + call get_double_excitation(det_ref,det_pert,exc,phase,Nint) + call decode_exc(exc,2,h1,p1,h2,p2,s1,s2) + + if ( (s1 == 1).and.(s2 == 1) ) then ! alpha/alpha + diag_H_mat_elem_fock = E0 & + - fock_diag_tmp(1,h1) & + + ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) & + - ( fock_diag_tmp(1,h2) - mo_two_e_integrals_jj_anti(h1,h2) & + + mo_two_e_integrals_jj_anti(p1,h2) ) & + + ( fock_diag_tmp(1,p2) - mo_two_e_integrals_jj_anti(h1,p2) & + + mo_two_e_integrals_jj_anti(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) ) + + else if ( (s1 == 2).and.(s2 == 2) ) then ! beta/beta + diag_H_mat_elem_fock = E0 & + - fock_diag_tmp(2,h1) & + + ( fock_diag_tmp(2,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) & + - ( fock_diag_tmp(2,h2) - mo_two_e_integrals_jj_anti(h1,h2) & + + mo_two_e_integrals_jj_anti(p1,h2) ) & + + ( fock_diag_tmp(2,p2) - mo_two_e_integrals_jj_anti(h1,p2) & + + mo_two_e_integrals_jj_anti(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) ) + + else ! alpha/beta + diag_H_mat_elem_fock = E0 & + - fock_diag_tmp(1,h1) & + + ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) & + - ( fock_diag_tmp(2,h2) - mo_two_e_integrals_jj(h1,h2) & + + mo_two_e_integrals_jj(p1,h2) ) & + + ( fock_diag_tmp(2,p2) - mo_two_e_integrals_jj(h1,p2) & + + mo_two_e_integrals_jj(p1,p2) - mo_two_e_integrals_jj_anti(h2,p2) ) + + endif + + else if (degree == 1) then + call get_mono_excitation(det_ref,det_pert,exc,phase,Nint) + call decode_exc(exc,1,h1,p1,h2,p2,s1,s2) + if (s1 == 1) then + diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) & + + ( fock_diag_tmp(1,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) + else + diag_H_mat_elem_fock = E0 - fock_diag_tmp(2,h1) & + + ( fock_diag_tmp(2,p1) - mo_two_e_integrals_jj_anti(h1,p1) ) + endif + + else if (degree == 0) then + diag_H_mat_elem_fock = E0 + else + STOP 'Bug in diag_H_mat_elem_fock' + endif +end + +double precision function diag_H_mat_elem(det_in,Nint) + implicit none + BEGIN_DOC + ! Computes $\langle i|H|i \rangle$. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_in(Nint,2) + + integer(bit_kind) :: hole(Nint,2) + integer(bit_kind) :: particle(Nint,2) + integer :: i, nexc(2), ispin + integer :: occ_particle(Nint*bit_kind_size,2) + integer :: occ_hole(Nint*bit_kind_size,2) + integer(bit_kind) :: det_tmp(Nint,2) + integer :: na, nb + + ASSERT (Nint > 0) + ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num) + + nexc(1) = 0 + nexc(2) = 0 + do i=1,Nint + hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1)) + hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2)) + particle(i,1) = iand(hole(i,1),det_in(i,1)) + particle(i,2) = iand(hole(i,2),det_in(i,2)) + hole(i,1) = iand(hole(i,1),ref_bitmask(i,1)) + hole(i,2) = iand(hole(i,2),ref_bitmask(i,2)) + nexc(1) = nexc(1) + popcnt(hole(i,1)) + nexc(2) = nexc(2) + popcnt(hole(i,2)) + enddo + + diag_H_mat_elem = ref_bitmask_energy + if (nexc(1)+nexc(2) == 0) then + return + endif + + !call debug_det(det_in,Nint) + integer :: tmp(2) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(particle, occ_particle, tmp, Nint) + ASSERT (tmp(1) == nexc(1)) + ASSERT (tmp(2) == nexc(2)) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(hole, occ_hole, tmp, Nint) + ASSERT (tmp(1) == nexc(1)) + ASSERT (tmp(2) == nexc(2)) + + det_tmp = ref_bitmask + do ispin=1,2 + na = elec_num_tab(ispin) + nb = elec_num_tab(iand(ispin,1)+1) + do i=1,nexc(ispin) + !DIR$ FORCEINLINE + call ac_operator( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb) + !DIR$ FORCEINLINE + call a_operator ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb) + enddo + enddo +end + +subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb) + use bitmasks + implicit none + BEGIN_DOC + ! Needed for :c:func:`diag_H_mat_elem`. + END_DOC + integer, intent(in) :: iorb, ispin, Nint + integer, intent(inout) :: na, nb + integer(bit_kind), intent(inout) :: key(Nint,2) + double precision, intent(inout) :: hjj + + integer :: occ(Nint*bit_kind_size,2) + integer :: other_spin + integer :: k,l,i + integer :: tmp(2) + + ASSERT (iorb > 0) + ASSERT (ispin > 0) + ASSERT (ispin < 3) + ASSERT (Nint > 0) + + k = shiftr(iorb-1,bit_kind_shift)+1 + ASSERT (k>0) + l = iorb - shiftl(k-1,bit_kind_shift)-1 + key(k,ispin) = ibclr(key(k,ispin),l) + other_spin = iand(ispin,1)+1 + + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key, occ, tmp, Nint) + na = na-1 + + hjj = hjj - mo_one_e_integrals(iorb,iorb) + + ! Same spin + do i=1,na + hjj = hjj - mo_two_e_integrals_jj_anti(occ(i,ispin),iorb) + enddo + + ! Opposite spin + do i=1,nb + hjj = hjj - mo_two_e_integrals_jj(occ(i,other_spin),iorb) + enddo + +end + + +subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb) + use bitmasks + implicit none + BEGIN_DOC + ! Needed for :c:func:`diag_H_mat_elem`. + END_DOC + integer, intent(in) :: iorb, ispin, Nint + integer, intent(inout) :: na, nb + integer(bit_kind), intent(inout) :: key(Nint,2) + double precision, intent(inout) :: hjj + + integer :: occ(Nint*bit_kind_size,2) + integer :: other_spin + integer :: k,l,i + + ASSERT (iorb > 0) + ASSERT (ispin > 0) + ASSERT (ispin < 3) + ASSERT (Nint > 0) + + integer :: tmp(2) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key, occ, tmp, Nint) + ASSERT (tmp(1) == elec_alpha_num) + ASSERT (tmp(2) == elec_beta_num) + + k = shiftr(iorb-1,bit_kind_shift)+1 + ASSERT (k >0) + l = iorb - shiftl(k-1,bit_kind_shift)-1 + ASSERT (l >= 0) + key(k,ispin) = ibset(key(k,ispin),l) + other_spin = iand(ispin,1)+1 + +! if (iorb > mo_num) then +! print *, irp_here, 'iorb > mo_num' +! print *, iorb, mo_num +! stop -1 +! endif + hjj = hjj + mo_one_e_integrals(iorb,iorb) + + ! Same spin + do i=1,na + hjj = hjj + mo_two_e_integrals_jj_anti(occ(i,ispin),iorb) + enddo + + ! Opposite spin + do i=1,nb + hjj = hjj + mo_two_e_integrals_jj(occ(i,other_spin),iorb) + enddo + na = na+1 +end + + +subroutine get_phase(key1,key2,phase,Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key1(Nint,2), key2(Nint,2) + double precision, intent(out) :: phase + BEGIN_DOC +! Returns the phase between key1 and key2. + END_DOC + integer :: exc(0:2, 2, 2), degree + + !DIR$ FORCEINLINE + call get_excitation(key1, key2, exc, degree, phase, Nint) +end + + + +! Spin-determinant routines +! ------------------------- + +subroutine get_excitation_degree_spin(key1,key2,degree,Nint) + use bitmasks + include 'utils/constants.include.F' + implicit none + BEGIN_DOC + ! Returns the excitation degree between two determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key1(Nint) + integer(bit_kind), intent(in) :: key2(Nint) + integer, intent(out) :: degree + + integer(bit_kind) :: xorvec(N_int_max) + integer :: l + + ASSERT (Nint > 0) + + select case (Nint) + + case (1) + xorvec(1) = xor( key1(1), key2(1)) + degree = popcnt(xorvec(1)) + + case (2) + xorvec(1) = xor( key1(1), key2(1)) + xorvec(2) = xor( key1(2), key2(2)) + degree = popcnt(xorvec(1))+popcnt(xorvec(2)) + + case (3) + xorvec(1) = xor( key1(1), key2(1)) + xorvec(2) = xor( key1(2), key2(2)) + xorvec(3) = xor( key1(3), key2(3)) + degree = sum(popcnt(xorvec(1:3))) + + case (4) + xorvec(1) = xor( key1(1), key2(1)) + xorvec(2) = xor( key1(2), key2(2)) + xorvec(3) = xor( key1(3), key2(3)) + xorvec(4) = xor( key1(4), key2(4)) + degree = sum(popcnt(xorvec(1:4))) + + case default + do l=1,Nint + xorvec(l) = xor( key1(l), key2(l)) + enddo + degree = sum(popcnt(xorvec(1:Nint))) + + end select + + degree = shiftr(degree,1) + +end + + +subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the excitation operators between two determinants and the phase. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint) + integer(bit_kind), intent(in) :: det2(Nint) + integer, intent(out) :: exc(0:2,2) + integer, intent(out) :: degree + double precision, intent(out) :: phase + ! exc(number,hole/particle) + ! ex : + ! exc(0,1) = number of holes + ! exc(0,2) = number of particles + ! exc(1,2) = first particle + ! exc(1,1) = first hole + + ASSERT (Nint > 0) + + !DIR$ FORCEINLINE + call get_excitation_degree_spin(det1,det2,degree,Nint) + select case (degree) + + case (3:) + degree = -1 + return + + case (2) + call get_double_excitation_spin(det1,det2,exc,phase,Nint) + return + + case (1) + call get_mono_excitation_spin(det1,det2,exc,phase,Nint) + return + + case(0) + return + + end select +end + +subroutine decode_exc_spin(exc,h1,p1,h2,p2) + use bitmasks + implicit none + BEGIN_DOC + ! Decodes the exc arrays returned by get_excitation. + ! + ! h1,h2 : Holes + ! + ! p1,p2 : Particles + END_DOC + integer, intent(in) :: exc(0:2,2) + integer, intent(out) :: h1,h2,p1,p2 + + select case (exc(0,1)) + case(2) + h1 = exc(1,1) + h2 = exc(2,1) + p1 = exc(1,2) + p2 = exc(2,2) + case(1) + h1 = exc(1,1) + h2 = 0 + p1 = exc(1,2) + p2 = 0 + case default + h1 = 0 + p1 = 0 + h2 = 0 + p2 = 0 + end select +end + + +subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the two excitation operators between two doubly excited spin-determinants + ! and the phase. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint) + integer(bit_kind), intent(in) :: det2(Nint) + integer, intent(out) :: exc(0:2,2) + double precision, intent(out) :: phase + integer :: tz + integer :: l, idx_hole, idx_particle, ishift + integer :: nperm + integer :: i,j,k,m,n + integer :: high, low + integer :: a,b,c,d + integer(bit_kind) :: hole, particle, tmp + double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) + + ASSERT (Nint > 0) + nperm = 0 + exc(0,1) = 0 + exc(0,2) = 0 + + idx_particle = 0 + idx_hole = 0 + ishift = 1-bit_kind_size + do l=1,Nint + ishift = ishift + bit_kind_size + if (det1(l) == det2(l)) then + cycle + endif + tmp = xor( det1(l), det2(l) ) + particle = iand(tmp, det2(l)) + hole = iand(tmp, det1(l)) + do while (particle /= 0_bit_kind) + tz = trailz(particle) + idx_particle = idx_particle + 1 + exc(0,2) = exc(0,2) + 1 + exc(idx_particle,2) = tz+ishift + particle = iand(particle,particle-1_bit_kind) + enddo + if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2 + exit + endif + do while (hole /= 0_bit_kind) + tz = trailz(hole) + idx_hole = idx_hole + 1 + exc(0,1) = exc(0,1) + 1 + exc(idx_hole,1) = tz+ishift + hole = iand(hole,hole-1_bit_kind) + enddo + if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2 + exit + endif + enddo + + select case (exc(0,1)) + + case(1) + low = min(exc(1,1), exc(1,2)) + high = max(exc(1,1), exc(1,2)) + + ASSERT (low > 0) + j = shiftr(low-1,bit_kind_shift)+1 ! Find integer in array(Nint) + n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) + ASSERT (high > 0) + k = shiftr(high-1,bit_kind_shift)+1 + m = iand(high-1,bit_kind_size-1)+1 + + if (j==k) then + nperm = nperm + popcnt(iand(det1(j), & + iand( ibset(0_bit_kind,m-1)-1_bit_kind, & + ibclr(-1_bit_kind,n)+1_bit_kind ) )) + else + nperm = nperm + popcnt(iand(det1(k), & + ibset(0_bit_kind,m-1)-1_bit_kind)) + if (n < bit_kind_size) then + nperm = nperm + popcnt(iand(det1(j), ibclr(-1_bit_kind,n) +1_bit_kind)) + endif + do i=j+1,k-1 + nperm = nperm + popcnt(det1(i)) + end do + endif + + case (2) + + do i=1,2 + low = min(exc(i,1), exc(i,2)) + high = max(exc(i,1), exc(i,2)) + + ASSERT (low > 0) + j = shiftr(low-1,bit_kind_shift)+1 ! Find integer in array(Nint) + n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) + ASSERT (high > 0) + k = shiftr(high-1,bit_kind_shift)+1 + m = iand(high-1,bit_kind_size-1)+1 + + if (j==k) then + nperm = nperm + popcnt(iand(det1(j), & + iand( ibset(0_bit_kind,m-1)-1_bit_kind, & + ibclr(-1_bit_kind,n)+1_bit_kind ) )) + else + nperm = nperm + popcnt(iand(det1(k), & + ibset(0_bit_kind,m-1)-1_bit_kind)) + if (n < bit_kind_size) then + nperm = nperm + popcnt(iand(det1(j), ibclr(-1_bit_kind,n) +1_bit_kind)) + endif + do l=j+1,k-1 + nperm = nperm + popcnt(det1(l)) + end do + endif + + enddo + + a = min(exc(1,1), exc(1,2)) + b = max(exc(1,1), exc(1,2)) + c = min(exc(2,1), exc(2,2)) + d = max(exc(2,1), exc(2,2)) + if (c>a .and. cb) then + nperm = nperm + 1 + endif + end select + + phase = phase_dble(iand(nperm,1)) + +end + +subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the excitation operator between two singly excited determinants and the phase. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint) + integer(bit_kind), intent(in) :: det2(Nint) + integer, intent(out) :: exc(0:2,2) + double precision, intent(out) :: phase + integer :: tz + integer :: l, idx_hole, idx_particle, ishift + integer :: nperm + integer :: i,j,k,m,n + integer :: high, low + integer :: a,b,c,d + integer(bit_kind) :: hole, particle, tmp + double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) + + ASSERT (Nint > 0) + nperm = 0 + exc(0,1) = 0 + exc(0,2) = 0 + + ishift = 1-bit_kind_size + do l=1,Nint + ishift = ishift + bit_kind_size + if (det1(l) == det2(l)) then + cycle + endif + tmp = xor( det1(l), det2(l) ) + particle = iand(tmp, det2(l)) + hole = iand(tmp, det1(l)) + if (particle /= 0_bit_kind) then + tz = trailz(particle) + exc(0,2) = 1 + exc(1,2) = tz+ishift + endif + if (hole /= 0_bit_kind) then + tz = trailz(hole) + exc(0,1) = 1 + exc(1,1) = tz+ishift + endif + + if ( iand(exc(0,1),exc(0,2)) /= 1) then ! exc(0,1)/=1 and exc(0,2) /= 1 + cycle + endif + + low = min(exc(1,1),exc(1,2)) + high = max(exc(1,1),exc(1,2)) + + ASSERT (low > 0) + j = shiftr(low-1,bit_kind_shift)+1 ! Find integer in array(Nint) + n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) + ASSERT (high > 0) + k = shiftr(high-1,bit_kind_shift)+1 + m = iand(high-1,bit_kind_size-1)+1 + if (j==k) then + nperm = popcnt(iand(det1(j), & + iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind))) + else + nperm = nperm + popcnt(iand(det1(k),ibset(0_bit_kind,m-1)-1_bit_kind)) + if (n < bit_kind_size) then + nperm = nperm + popcnt(iand(det1(j),ibclr(-1_bit_kind,n)+1_bit_kind)) + endif + do i=j+1,k-1 + nperm = nperm + popcnt(det1(i)) + end do + endif + phase = phase_dble(iand(nperm,1)) + return + + enddo +end + +subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + ! a single excitation. + END_DOC + integer, intent(in) :: Nint, spin + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2) + double precision :: phase + + PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map + + call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + call get_mono_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) +end + +subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + ! a same-spin double excitation. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint) + double precision, intent(out) :: hij + + integer :: exc(0:2,2) + double precision :: phase + double precision, external :: get_two_e_integral + + PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map + call get_double_excitation_spin(key_i,key_j,exc,phase,Nint) + hij = phase*(get_two_e_integral( & + exc(1,1), & + exc(2,1), & + exc(1,2), & + exc(2,2), mo_integrals_map) - & + get_two_e_integral( & + exc(1,1), & + exc(2,1), & + exc(2,2), & + exc(1,2), mo_integrals_map) ) +end + +subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + ! an opposite-spin double excitation. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + double precision :: phase, phase2 + double precision, external :: get_two_e_integral + + PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map + + call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint) + call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint) + phase = phase*phase2 + if (exc(1,1,1) == exc(1,2,2)) then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) == exc(1,1,2)) then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_two_e_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + endif +end + + diff --git a/src/determinants/slater_rules_wee_mono.irp.f b/src/determinants/slater_rules_wee_mono.irp.f new file mode 100644 index 00000000..ce9b4b59 --- /dev/null +++ b/src/determinants/slater_rules_wee_mono.irp.f @@ -0,0 +1,363 @@ + +subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a + ! single excitation. + END_DOC + integer, intent(in) :: Nint, spin + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2) + double precision :: phase + + PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map + + call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) +end + + +double precision function diag_wee_mat_elem(det_in,Nint) + implicit none + BEGIN_DOC + ! Computes $\langle i|H|i \rangle$. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_in(Nint,2) + + integer(bit_kind) :: hole(Nint,2) + integer(bit_kind) :: particle(Nint,2) + integer :: i, nexc(2), ispin + integer :: occ_particle(Nint*bit_kind_size,2) + integer :: occ_hole(Nint*bit_kind_size,2) + integer(bit_kind) :: det_tmp(Nint,2) + integer :: na, nb + + ASSERT (Nint > 0) + ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num) + + nexc(1) = 0 + nexc(2) = 0 + do i=1,Nint + hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1)) + hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2)) + particle(i,1) = iand(hole(i,1),det_in(i,1)) + particle(i,2) = iand(hole(i,2),det_in(i,2)) + hole(i,1) = iand(hole(i,1),ref_bitmask(i,1)) + hole(i,2) = iand(hole(i,2),ref_bitmask(i,2)) + nexc(1) = nexc(1) + popcnt(hole(i,1)) + nexc(2) = nexc(2) + popcnt(hole(i,2)) + enddo + + diag_wee_mat_elem = ref_bitmask_two_e_energy + if (nexc(1)+nexc(2) == 0) then + return + endif + + !call debug_det(det_in,Nint) + integer :: tmp(2) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(particle, occ_particle, tmp, Nint) + ASSERT (tmp(1) == nexc(1)) + ASSERT (tmp(2) == nexc(2)) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(hole, occ_hole, tmp, Nint) + ASSERT (tmp(1) == nexc(1)) + ASSERT (tmp(2) == nexc(2)) + + det_tmp = ref_bitmask + do ispin=1,2 + na = elec_num_tab(ispin) + nb = elec_num_tab(iand(ispin,1)+1) + do i=1,nexc(ispin) + !DIR$ FORCEINLINE + call ac_operator_two_e( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb) + !DIR$ FORCEINLINE + call a_operator_two_e ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb) + enddo + enddo +end + + +subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) + use bitmasks + implicit none + BEGIN_DOC + ! Needed for :c:func:`diag_Wee_mat_elem`. + END_DOC + integer, intent(in) :: iorb, ispin, Nint + integer, intent(inout) :: na, nb + integer(bit_kind), intent(inout) :: key(Nint,2) + double precision, intent(inout) :: hjj + + integer :: occ(Nint*bit_kind_size,2) + integer :: other_spin + integer :: k,l,i + integer :: tmp(2) + + ASSERT (iorb > 0) + ASSERT (ispin > 0) + ASSERT (ispin < 3) + ASSERT (Nint > 0) + + k = ishft(iorb-1,-bit_kind_shift)+1 + ASSERT (k > 0) + l = iorb - ishft(k-1,bit_kind_shift)-1 + key(k,ispin) = ibclr(key(k,ispin),l) + other_spin = iand(ispin,1)+1 + + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key, occ, tmp, Nint) + na = na-1 + + ! Same spin + do i=1,na + hjj = hjj - mo_two_e_integrals_jj_anti(occ(i,ispin),iorb) + enddo + + ! Opposite spin + do i=1,nb + hjj = hjj - mo_two_e_integrals_jj(occ(i,other_spin),iorb) + enddo + +end + + +subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) + use bitmasks + implicit none + BEGIN_DOC + ! Needed for :c:func:`diag_Wee_mat_elem`. + END_DOC + integer, intent(in) :: iorb, ispin, Nint + integer, intent(inout) :: na, nb + integer(bit_kind), intent(inout) :: key(Nint,2) + double precision, intent(inout) :: hjj + + integer :: occ(Nint*bit_kind_size,2) + integer :: other_spin + integer :: k,l,i + + ASSERT (iorb > 0) + ASSERT (ispin > 0) + ASSERT (ispin < 3) + ASSERT (Nint > 0) + + integer :: tmp(2) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key, occ, tmp, Nint) + ASSERT (tmp(1) == elec_alpha_num) + ASSERT (tmp(2) == elec_beta_num) + + k = ishft(iorb-1,-bit_kind_shift)+1 + ASSERT (k > 0) + l = iorb - ishft(k-1,bit_kind_shift)-1 + key(k,ispin) = ibset(key(k,ispin),l) + other_spin = iand(ispin,1)+1 + + + ! Same spin + do i=1,na + hjj = hjj + mo_two_e_integrals_jj_anti(occ(i,ispin),iorb) + enddo + + ! Opposite spin + do i=1,nb + hjj = hjj + mo_two_e_integrals_jj(occ(i,other_spin),iorb) + enddo + na = na+1 +end + + + +subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by + ! a single excitation. + END_DOC + integer, intent(in) :: Nint, spin + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2) + double precision :: phase + + call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + integer :: m,p + m = exc(1,1) + p = exc(1,2) + hij = phase * mo_one_e_integrals(m,p) +end + + +double precision function diag_H_mat_elem_one_e(det_in,Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Computes $\langle i|H|i \rangle$. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_in(Nint,2) + + integer(bit_kind) :: hole(Nint,2) + integer(bit_kind) :: particle(Nint,2) + integer :: i, nexc(2), ispin + integer :: occ_particle(Nint*bit_kind_size,2) + integer :: occ_hole(Nint*bit_kind_size,2) + integer(bit_kind) :: det_tmp(Nint,2) + integer :: na, nb + + ASSERT (Nint > 0) + ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num) + + diag_H_mat_elem_one_e = 0.d0 + + !call debug_det(det_in,Nint) + integer :: tmp(2) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(det_in, occ_particle, tmp, Nint) + do ispin = 1,2 + do i = 1, tmp(ispin) + diag_H_mat_elem_one_e += mo_one_e_integrals(occ_particle(i,ispin),occ_particle(i,ispin)) + enddo + enddo + +end + +subroutine i_H_j_one_e(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: degree,m,p + double precision :: diag_H_mat_elem_one_e,phase + integer :: exc(0:2,2,2) + call get_excitation_degree(key_i,key_j,degree,Nint) + hij = 0.d0 + if(degree>1)then + return + endif + if(degree==0)then + hij = diag_H_mat_elem_one_e(key_i,N_int) + else + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + endif + hij = phase * mo_one_e_integrals(m,p) + endif + +end + +subroutine i_H_j_two_e(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_two_e_integral + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem, phase,phase_2 + integer :: n_occ_ab(2) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,2,2) )then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_two_e_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) - & + get_two_e_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + endif + call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij) + case (0) + double precision :: diag_wee_mat_elem + hij = diag_wee_mat_elem(key_i,Nint) + end select +end + diff --git a/src/determinants/sort_dets_ab.irp.f b/src/determinants/sort_dets_ab.irp.f new file mode 100644 index 00000000..f6e7fcdd --- /dev/null +++ b/src/determinants/sort_dets_ab.irp.f @@ -0,0 +1,215 @@ +logical function det_inf(key1, key2, Nint) + use bitmasks + implicit none + BEGIN_DOC +! Ordering function for determinants. + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: key1(Nint, 2), key2(Nint, 2) + integer :: i,j + + det_inf = .false. + + do i=1,2 + do j=Nint,1,-1 + if(key1(j,i) < key2(j,i)) then + det_inf = .true. + return + else if(key1(j,i) > key2(j,i)) then + return + end if + end do + end do +end function + + +subroutine tamiser(key, idx, no, n, Nint, N_key) + use bitmasks + implicit none + integer,intent(in) :: no, n, Nint, N_key + integer(bit_kind),intent(inout) :: key(Nint, 2, N_key) + integer,intent(inout) :: idx(N_key) + integer :: k,j,tmpidx + integer(bit_kind) :: tmp(Nint, 2) + logical :: det_inf + integer :: ni + + k = no + j = 2*k + do while(j <= n) + if(j < n) then + if (det_inf(key(1,1,j), key(1,1,j+1), Nint)) then + j = j+1 + endif + endif + if(det_inf(key(1,1,k), key(1,1,j), Nint)) then + do ni=1,Nint + tmp(ni,1) = key(ni,1,k) + tmp(ni,2) = key(ni,2,k) + key(ni,1,k) = key(ni,1,j) + key(ni,2,k) = key(ni,2,j) + key(ni,1,j) = tmp(ni,1) + key(ni,2,j) = tmp(ni,2) + enddo + tmpidx = idx(k) + idx(k) = idx(j) + idx(j) = tmpidx + k = j + j = k+k + else + return + endif + enddo +end subroutine + + +subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint) + use bitmasks + implicit none + BEGIN_DOC +! Deprecated routine + END_DOC + integer, intent(in) :: Nint, N_key + integer(bit_kind),intent(in) :: key_in(Nint,2,N_key) + integer(bit_kind),intent(out) :: key_out(Nint,N_key) + integer,intent(out) :: idx(N_key) + integer,intent(out) :: shortcut(0:N_key+1) + integer(bit_kind),intent(out) :: version(Nint,N_key+1) + integer(bit_kind), allocatable :: key(:,:,:) + integer :: i,ni + + allocate ( key(Nint,2,N_key) ) + do i=1,N_key + do ni=1,Nint + key(ni,1,i) = key_in(ni,2,i) + key(ni,2,i) = key_in(ni,1,i) + enddo + enddo + + call sort_dets_ab_v(key, key_out, idx, shortcut, version, N_key, Nint) + deallocate ( key ) +end subroutine + + + +subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint) + use bitmasks + implicit none + BEGIN_DOC +! Deprecated routine + END_DOC + integer, intent(in) :: Nint, N_key + integer(bit_kind),intent(in) :: key_in(Nint,2,N_key) + integer(bit_kind),intent(out) :: key_out(Nint,N_key) + integer,intent(out) :: idx(N_key) + integer,intent(out) :: shortcut(0:N_key+1) + integer(bit_kind),intent(out) :: version(Nint,N_key+1) + integer(bit_kind), allocatable :: key(:,:,:) + integer(bit_kind) :: tmp(Nint, 2) + integer :: tmpidx,i,ni + + allocate (key(Nint,2,N_key)) + do i=1,N_key + do ni=1,Nint + key(ni,1,i) = key_in(ni,1,i) + key(ni,2,i) = key_in(ni,2,i) + enddo + idx(i) = i + end do + + do i=N_key/2,1,-1 + call tamiser(key, idx, i, N_key, Nint, N_key) + end do + + do i=N_key,2,-1 + do ni=1,Nint + tmp(ni,1) = key(ni,1,i) + tmp(ni,2) = key(ni,2,i) + key(ni,1,i) = key(ni,1,1) + key(ni,2,i) = key(ni,2,1) + key(ni,1,1) = tmp(ni,1) + key(ni,2,1) = tmp(ni,2) + enddo + tmpidx = idx(i) + idx(i) = idx(1) + idx(1) = tmpidx + call tamiser(key, idx, 1, i-1, Nint, N_key) + end do + + shortcut(0) = 1 + shortcut(1) = 1 + do ni=1,Nint + version(ni,1) = key(ni,1,1) + enddo + do i=2,N_key + do ni=1,nint + if(key(ni,1,i) /= key(ni,1,i-1)) then + shortcut(0) = shortcut(0) + 1 + shortcut(shortcut(0)) = i + version(:,shortcut(0)) = key(:,1,i) + exit + end if + end do + end do + shortcut(shortcut(0)+1) = N_key+1 + do i=1,N_key + do ni=1,Nint + key_out(ni,i) = key(ni,2,i) + enddo + enddo + deallocate (key) +end subroutine + + +subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint) + use bitmasks + implicit none + BEGIN_DOC +! Deprecated routine + END_DOC + integer, intent(in) :: Nint, N_key + integer(bit_kind),intent(inout) :: key(Nint,2,N_key) + integer,intent(inout) :: idx(N_key) + integer,intent(inout) :: shortcut(0:N_key+1) + integer(bit_kind) :: tmp(Nint, 2) + integer :: tmpidx,i,ni + + do i=1,N_key + idx(i) = i + end do + + do i=N_key/2,1,-1 + call tamiser(key, idx, i, N_key, Nint, N_key) + end do + + do i=N_key,2,-1 + do ni=1,Nint + tmp(ni,1) = key(ni,1,i) + tmp(ni,2) = key(ni,2,i) + key(ni,1,i) = key(ni,1,1) + key(ni,2,i) = key(ni,2,1) + key(ni,1,1) = tmp(ni,1) + key(ni,2,1) = tmp(ni,2) + enddo + + tmpidx = idx(i) + idx(i) = idx(1) + idx(1) = tmpidx + call tamiser(key, idx, 1, i-1, Nint, N_key) + end do + + shortcut(0) = 1 + shortcut(1) = 1 + do i=2,N_key + do ni=1,nint + if(key(ni,1,i) /= key(ni,1,i-1)) then + shortcut(0) = shortcut(0) + 1 + shortcut(shortcut(0)) = i + exit + end if + end do + end do + shortcut(shortcut(0)+1) = N_key+1 +end subroutine + + diff --git a/src/determinants/spindeterminants.ezfio_config b/src/determinants/spindeterminants.ezfio_config new file mode 100644 index 00000000..39ccb82b --- /dev/null +++ b/src/determinants/spindeterminants.ezfio_config @@ -0,0 +1,17 @@ +spindeterminants + n_det_alpha integer + n_det_beta integer + n_det integer + n_int integer + bit_kind integer + n_states integer + psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha) + psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta) + psi_coef_matrix_rows integer (spindeterminants_n_det) + psi_coef_matrix_columns integer (spindeterminants_n_det) + psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states) + n_svd_coefs integer + psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states) + psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states) + psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states) + diff --git a/src/determinants/spindeterminants.irp.f b/src/determinants/spindeterminants.irp.f new file mode 100644 index 00000000..716c81ee --- /dev/null +++ b/src/determinants/spindeterminants.irp.f @@ -0,0 +1,1325 @@ +!==============================================================================! +! ! +! Independent alpha/beta parts ! +! ! +!==============================================================================! + +use bitmasks + +integer*8 function spin_det_search_key(det,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Returns an integer(8) corresponding to a determinant index for searching + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det(Nint) + integer(bit_kind), parameter :: unsigned_shift = -huge(1_bit_kind) ! 100...00 + integer :: i + spin_det_search_key = det(1) + do i=2,Nint + spin_det_search_key = ieor(spin_det_search_key,det(i)) + enddo + spin_det_search_key = spin_det_search_key+unsigned_shift +end + + +BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ] + implicit none + BEGIN_DOC + ! List of $\alpha$ determinants of psi_det + END_DOC + integer :: i,k + + do i=1,N_det + do k=1,N_int + psi_det_alpha(k,i) = psi_det(k,1,i) + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ] + implicit none + BEGIN_DOC + ! List of $\beta$ determinants of psi_det + END_DOC + integer :: i,k + + do i=1,N_det + do k=1,N_int + psi_det_beta(k,i) = psi_det(k,2,i) + enddo + enddo +END_PROVIDER + + +BEGIN_TEMPLATE + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_$alpha_unique, (N_int,psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_$alpha_unique ] + implicit none + BEGIN_DOC + ! Unique $\\$alpha$ determinants + END_DOC + + integer :: i,j,k + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8 :: last_key + integer*8, external :: spin_det_search_key + logical,allocatable :: duplicate(:) + + allocate ( iorder(N_det), bit_tmp(N_det), duplicate(N_det) ) + + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) + do i=1,N_det + iorder(i) = i + bit_tmp(i) = spin_det_search_key(psi_det_$alpha(1,i),N_int) + enddo + !$OMP END PARALLEL DO + + + call i8sort(bit_tmp,iorder,N_det) + + N_det_$alpha_unique = 0 + last_key = 0_8 + do i=1,N_det + last_key = bit_tmp(i) + N_det_$alpha_unique += 1 + do k=1,N_int + psi_det_$alpha_unique(k,N_det_$alpha_unique) = psi_det_$alpha(k,iorder(i)) + enddo + duplicate(i) = .False. + enddo + + j=1 + do i=1,N_det_$alpha_unique-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j += 1 + cycle + endif + duplicate(j) = .True. + do k=1,N_int + if (psi_det_$alpha_unique(k,i) /= psi_det_$alpha_unique(k,j)) then + duplicate(j) = .False. + exit + endif + enddo + j+=1 + if (j > N_det_$alpha_unique) then + exit + endif + enddo + enddo + + j=1 + do i=2,N_det_$alpha_unique + if (duplicate(i)) then + cycle + else + j += 1 + psi_det_$alpha_unique(:,j) = psi_det_$alpha_unique(:,i) + endif + enddo + N_det_$alpha_unique = j + + call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants') + + deallocate (iorder, bit_tmp, duplicate) + +END_PROVIDER + + +SUBST [ alpha ] + +alpha ;; +beta ;; + +END_TEMPLATE + + + + +integer function get_index_in_psi_det_alpha_unique(key,Nint) + use bitmasks + BEGIN_DOC + ! Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array + END_DOC + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint) + + integer :: i, ibegin, iend, istep, l + integer(8) :: det_ref, det_search + integer(8), external :: spin_det_search_key + logical :: in_wavefunction + + in_wavefunction = .False. + get_index_in_psi_det_alpha_unique = 0 + ibegin = 1 + iend = N_det_alpha_unique + 1 + + !DIR$ FORCEINLINE + det_ref = spin_det_search_key(key,Nint) + + !DIR$ FORCEINLINE + det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint) + + istep = shiftr(iend-ibegin,1) + i=ibegin+istep + do while (istep > 0) + !DIR$ FORCEINLINE + det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint) + if ( det_search > det_ref ) then + iend = i + else if ( det_search == det_ref ) then + exit + else + ibegin = i + endif + istep = shiftr(iend-ibegin,1) + i = ibegin + istep + end do + + !DIR$ FORCEINLINE + do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref) + i = i-1 + if (i == 0) then + exit + endif + enddo + i += 1 + + ASSERT (i <= N_det_alpha_unique) + + !DIR$ FORCEINLINE + do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref) + if (key(1) /= psi_det_alpha_unique(1,i)) then + continue + else + in_wavefunction = .True. + !DIR$ IVDEP + !DIR$ LOOP COUNT MIN(3) + do l=2,Nint + if (key(l) /= psi_det_alpha_unique(l,i)) then + in_wavefunction = .False. + endif + enddo + if (in_wavefunction) then + get_index_in_psi_det_alpha_unique = i + return + endif + endif + i += 1 + if (i > N_det_alpha_unique) then + ASSERT (get_index_in_psi_det_alpha_unique > 0) + return + endif + + enddo + +end + +integer function get_index_in_psi_det_beta_unique(key,Nint) + use bitmasks + BEGIN_DOC + ! Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array + END_DOC + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint) + + integer :: i, ibegin, iend, istep, l + integer(8) :: det_ref, det_search + integer(8), external :: spin_det_search_key + logical :: in_wavefunction + + in_wavefunction = .False. + get_index_in_psi_det_beta_unique = 0 + ibegin = 1 + iend = N_det_beta_unique + 1 + + !DIR$ FORCEINLINE + det_ref = spin_det_search_key(key,Nint) + !DIR$ FORCEINLINE + det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint) + + istep = shiftr(iend-ibegin,1) + i=ibegin+istep + do while (istep > 0) + !DIR$ FORCEINLINE + det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint) + if ( det_search > det_ref ) then + iend = i + else if ( det_search == det_ref ) then + exit + else + ibegin = i + endif + istep = shiftr(iend-ibegin,1) + i = ibegin + istep + end do + + !DIR$ FORCEINLINE + do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref) + i = i-1 + if (i == 0) then + exit + endif + enddo + i += 1 + + ASSERT (i <= N_det_beta_unique) + + !DIR$ FORCEINLINE + do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref) + if (key(1) /= psi_det_beta_unique(1,i)) then + continue + else + in_wavefunction = .True. + !DIR$ IVDEP + !DIR$ LOOP COUNT MIN(3) + do l=2,Nint + if (key(l) /= psi_det_beta_unique(l,i)) then + in_wavefunction = .False. + endif + enddo + if (in_wavefunction) then + get_index_in_psi_det_beta_unique = i + return + endif + endif + i += 1 + if (i > N_det_beta_unique) then + ASSERT (get_index_in_psi_det_beta_unique > 0) + return + endif + + enddo + +end + + +subroutine write_spindeterminants + use bitmasks + implicit none + integer(8), allocatable :: tmpdet(:,:) + integer :: N_int2 + integer :: i,j,k + integer(8) :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + equivalence (det_8, det_bk) + + N_int2 = (N_int*bit_kind)/8 + call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique) + call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique) + call ezfio_set_spindeterminants_n_det(N_det) + call ezfio_set_spindeterminants_n_int(N_int) + call ezfio_set_spindeterminants_bit_kind(bit_kind) + call ezfio_set_spindeterminants_n_states(N_states) + + allocate(tmpdet(N_int2,N_det_alpha_unique)) + do i=1,N_det_alpha_unique + do k=1,N_int + det_bk(k) = psi_det_alpha_unique(k,i) + enddo + do k=1,N_int2 + tmpdet(k,i) = det_8(k) + enddo + enddo + call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique) + deallocate(tmpdet) + + allocate(tmpdet(N_int2,N_det_beta_unique)) + do i=1,N_det_beta_unique + do k=1,N_int + det_bk(k) = psi_det_beta_unique(k,i) + enddo + do k=1,N_int2 + tmpdet(k,i) = det_8(k) + enddo + enddo + call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique) + deallocate(tmpdet) + + call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values) + call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows) + call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns) + +end + + BEGIN_PROVIDER [ double precision, det_alpha_norm, (N_det_alpha_unique) ] +&BEGIN_PROVIDER [ double precision, det_beta_norm, (N_det_beta_unique) ] + implicit none + BEGIN_DOC + ! Norm of the $\alpha$ and $\beta$ spin determinants in the wave function: + ! + ! $||D_\alpha||_i = \sum_j C_{ij}^2$ + END_DOC + + integer :: i,j,k,l + double precision :: f + + det_alpha_norm = 0.d0 + det_beta_norm = 0.d0 + do k=1,N_det + i = psi_bilinear_matrix_rows(k) + j = psi_bilinear_matrix_columns(k) + f = 0.d0 + do l=1,N_states + f += psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l) * state_average_weight(l) + enddo + det_alpha_norm(i) += f + det_beta_norm(j) += f + enddo + det_alpha_norm = det_alpha_norm + det_beta_norm = det_beta_norm + +END_PROVIDER + + +!==============================================================================! +! ! +! Alpha x Beta Matrix ! +! ! +!==============================================================================! + + BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! Sparse coefficient matrix if the wave function is expressed in a bilinear form : + ! $D_\alpha^\dagger.C.D_\beta$ + ! + ! Rows are $\alpha$ determinants and columns are $\beta$. + ! + ! Order refers to psi_det + END_DOC + integer :: i,j,k, l + integer(bit_kind) :: tmp_det(N_int,2) + integer, external :: get_index_in_psi_det_sorted_bit + + + PROVIDE psi_coef_sorted_bit + + integer*8, allocatable :: to_sort(:) + integer, external :: get_index_in_psi_det_alpha_unique + integer, external :: get_index_in_psi_det_beta_unique + allocate(to_sort(N_det)) + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l) + do k=1,N_det + i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int) + ASSERT (i>0) + ASSERT (i<=N_det_alpha_unique) + + j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int) + ASSERT (j>0) + ASSERT (j<=N_det_beta_unique) + + do l=1,N_states + psi_bilinear_matrix_values(k,l) = psi_coef(k,l) + enddo + psi_bilinear_matrix_rows(k) = i + psi_bilinear_matrix_columns(k) = j + to_sort(k) = int(N_det_alpha_unique,8) * int(j-1,8) + int(i,8) + ASSERT (to_sort(k) > 0_8) + psi_bilinear_matrix_order(k) = k + enddo + !$OMP END PARALLEL DO + call i8sort(to_sort, psi_bilinear_matrix_order, N_det) + !$OMP PARALLEL + !$OMP SINGLE + call iset_order(psi_bilinear_matrix_rows,psi_bilinear_matrix_order,N_det) + !$OMP END SINGLE + !$OMP SINGLE + call iset_order(psi_bilinear_matrix_columns,psi_bilinear_matrix_order,N_det) + !$OMP END SINGLE + !$OMP DO + do l=1,N_states + call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det) + enddo + !$OMP END DO + !$OMP END PARALLEL + deallocate(to_sort) + ASSERT (minval(psi_bilinear_matrix_rows) == 1) + ASSERT (minval(psi_bilinear_matrix_columns) == 1) + ASSERT (minval(psi_bilinear_matrix_order) == 1) + ASSERT (maxval(psi_bilinear_matrix_rows) == N_det_alpha_unique) + ASSERT (maxval(psi_bilinear_matrix_columns) == N_det_beta_unique) + ASSERT (maxval(psi_bilinear_matrix_order) == N_det) + +END_PROVIDER + + +BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det` + END_DOC + integer :: k + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k) + do k=1,N_det + psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_order(k)) = k + enddo + !$OMP END PARALLEL DO + ASSERT (minval(psi_bilinear_matrix_order) == 1) + ASSERT (maxval(psi_bilinear_matrix_order) == N_det) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1) ] + use bitmasks + implicit none + BEGIN_DOC + ! Sparse coefficient matrix if the wave function is expressed in a bilinear form : + ! + ! $D_\alpha^\dagger.C.D_\beta$ + ! + ! Rows are $\alpha$ determinants and columns are $\beta$. + ! + ! Order refers to :c:data:`psi_det` + END_DOC + integer :: i,j,k, l + + l = psi_bilinear_matrix_columns(1) + psi_bilinear_matrix_columns_loc(l) = 1 + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l) + do k=2,N_det + if (psi_bilinear_matrix_columns(k) == psi_bilinear_matrix_columns(k-1)) then + cycle + else + l = psi_bilinear_matrix_columns(k) + psi_bilinear_matrix_columns_loc(l) = k + endif + if (psi_bilinear_matrix_columns(k) < 1) then + stop '(psi_bilinear_matrix_columns(k) < 1)' + endif + enddo + !$OMP END PARALLEL DO + psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1 + ASSERT (minval(psi_bilinear_matrix_columns_loc) == 1) + ASSERT (maxval(psi_bilinear_matrix_columns_loc) == N_det+1) + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows , (N_det) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_columns, (N_det) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_order , (N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! Transpose of :c:data:`psi_bilinear_matrix` + ! + ! $D_\beta^\dagger.C^\dagger.D_\alpha$ + ! + ! Rows are $\alpha$ determinants and columns are $\beta$, but the matrix is stored in row major + ! format. + END_DOC + integer :: i,j,k,l + + PROVIDE psi_coef_sorted_bit + + integer*8, allocatable :: to_sort(:) + allocate(to_sort(N_det)) + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l) + do l=1,N_states + !$OMP DO + do k=1,N_det + psi_bilinear_matrix_transp_values (k,l) = psi_bilinear_matrix_values (k,l) + enddo + !$OMP ENDDO NOWAIT + enddo + !$OMP DO + do k=1,N_det + psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k) + ASSERT (psi_bilinear_matrix_transp_columns(k) > 0) + ASSERT (psi_bilinear_matrix_transp_columns(k) <= N_det) + + psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k) + ASSERT (psi_bilinear_matrix_transp_rows(k) > 0) + ASSERT (psi_bilinear_matrix_transp_rows(k) <= N_det) + + i = psi_bilinear_matrix_transp_columns(k) + j = psi_bilinear_matrix_transp_rows (k) + to_sort(k) = int(N_det_beta_unique,8) * int(j-1,8) + int(i,8) + ASSERT (to_sort(k) > 0) + psi_bilinear_matrix_transp_order(k) = k + enddo + !$OMP ENDDO + !$OMP END PARALLEL + call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1) + call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det) + call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det) + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l) + do l=1,N_states + call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det) + enddo + !$OMP END PARALLEL DO + deallocate(to_sort) + ASSERT (minval(psi_bilinear_matrix_transp_columns) == 1) + ASSERT (minval(psi_bilinear_matrix_transp_rows) == 1) + ASSERT (minval(psi_bilinear_matrix_transp_order) == 1) + ASSERT (maxval(psi_bilinear_matrix_transp_columns) == N_det_beta_unique) + ASSERT (maxval(psi_bilinear_matrix_transp_rows) == N_det_alpha_unique) + ASSERT (maxval(psi_bilinear_matrix_transp_order) == N_det) + +END_PROVIDER + +BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_unique+1) ] + use bitmasks + implicit none + BEGIN_DOC + ! Location of the columns in the :c:data:`psi_bilinear_matrix` + END_DOC + integer :: i,j,k, l + + l = psi_bilinear_matrix_transp_rows(1) + psi_bilinear_matrix_transp_rows_loc(l) = 1 + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l) + do k=2,N_det + if (psi_bilinear_matrix_transp_rows(k) == psi_bilinear_matrix_transp_rows(k-1)) then + cycle + else + l = psi_bilinear_matrix_transp_rows(k) + psi_bilinear_matrix_transp_rows_loc(l) = k + endif + enddo + !$OMP END PARALLEL DO + psi_bilinear_matrix_transp_rows_loc(N_det_alpha_unique+1) = N_det+1 + ASSERT (minval(psi_bilinear_matrix_transp_rows_loc) == 1) + ASSERT (maxval(psi_bilinear_matrix_transp_rows_loc) == N_det+1) + +END_PROVIDER + +BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to + ! :c:data:`psi_bilinear_matrix` + END_DOC + integer :: k + psi_bilinear_matrix_order_transp_reverse = -1 + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k) + do k=1,N_det + psi_bilinear_matrix_order_transp_reverse(psi_bilinear_matrix_transp_order(k)) = k + enddo + !$OMP END PARALLEL DO + ASSERT (minval(psi_bilinear_matrix_order_transp_reverse) == 1) + ASSERT (maxval(psi_bilinear_matrix_order_transp_reverse) == N_det) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ] + implicit none + BEGIN_DOC + ! Coefficient matrix if the wave function is expressed in a bilinear form : + ! + ! $D_\alpha^\dagger.C.D_\beta$ + END_DOC + integer :: i,j,k,istate + psi_bilinear_matrix = 0.d0 + do k=1,N_det + i = psi_bilinear_matrix_rows(k) + j = psi_bilinear_matrix_columns(k) + do istate=1,N_states + psi_bilinear_matrix(i,j,istate) = psi_bilinear_matrix_values(k,istate) + enddo + enddo +END_PROVIDER + +subroutine create_wf_of_psi_bilinear_matrix(truncate) + use bitmasks + implicit none + BEGIN_DOC + ! Generates a wave function containing all possible products + ! of $\alpha$ and $\beta$ determinants + END_DOC + logical, intent(in) :: truncate + integer :: i,j,k + integer(bit_kind) :: tmp_det(N_int,2) + integer :: idx + integer, external :: get_index_in_psi_det_sorted_bit + double precision :: norm(N_states) + PROVIDE psi_bilinear_matrix + + call generate_all_alpha_beta_det_products + norm = 0.d0 + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP PRIVATE(i,j,k,idx,tmp_det) & + !$OMP SHARED(N_det_alpha_unique, N_det_beta_unique, N_det, & + !$OMP N_int, N_states, norm, psi_det_beta_unique, & + !$OMP psi_det_alpha_unique, psi_bilinear_matrix, & + !$OMP psi_coef_sorted_bit) + do j=1,N_det_beta_unique + do k=1,N_int + tmp_det(k,2) = psi_det_beta_unique(k,j) + enddo + do i=1,N_det_alpha_unique + do k=1,N_int + tmp_det(k,1) = psi_det_alpha_unique(k,i) + enddo + idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int) + if (idx > 0) then + do k=1,N_states + psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) + !$OMP ATOMIC + norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k) + enddo + endif + enddo + enddo + !$OMP END PARALLEL DO + + do k=1,N_states + norm(k) = 1.d0/dsqrt(norm(k)) + do i=1,N_det + psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k) + enddo + enddo + psi_det = psi_det_sorted_bit + psi_coef = psi_coef_sorted_bit + TOUCH psi_det psi_coef + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + norm(1) = 0.d0 + do i=1,N_det + norm(1) += psi_average_norm_contrib_sorted(i) + if (truncate) then + if (norm(1) >= 1.d0) then + exit + endif + if (psi_average_norm_contrib_sorted(i) == 0.d0) then + exit + endif + endif + enddo + N_det = min(i,N_det) + SOFT_TOUCH psi_det psi_coef N_det + +end + +subroutine generate_all_alpha_beta_det_products + implicit none + BEGIN_DOC + ! Creates a wave function from all possible $\alpha \times \beta$ determinants + END_DOC + integer :: i,j,k,l + integer :: iproc + integer, external :: get_index_in_psi_det_sorted_bit + integer(bit_kind), allocatable :: tmp_det(:,:,:) + logical, external :: is_in_wavefunction + PROVIDE H_apply_buffer_allocated + + !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,& + !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,& + !$OMP N_det) & + !$OMP PRIVATE(i,j,k,l,tmp_det,iproc) + !$ iproc = omp_get_thread_num() + allocate (tmp_det(N_int,2,N_det_alpha_unique)) + !$OMP DO SCHEDULE(static,8) + do j=1,N_det_beta_unique + l = 1 + do i=1,N_det_alpha_unique + do k=1,N_int + tmp_det(k,1,l) = psi_det_alpha_unique(k,i) + tmp_det(k,2,l) = psi_det_beta_unique (k,j) + enddo + if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) then + l = l+1 + endif + enddo + call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc) + enddo + !$OMP END DO + deallocate(tmp_det) + !$OMP END PARALLEL + call copy_H_apply_buffer_to_wf + SOFT_TOUCH psi_det psi_coef N_det +end + + + + +subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single and double excitations in the list of + ! unique $\alpha$ determinants. + ! + ! Warning: The buffer is transposed. + ! + END_DOC + integer, intent(in) :: Nint, size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) + integer(bit_kind), intent(in) :: spindet(Nint) + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_singles + integer, intent(out) :: n_doubles + + select case (Nint) + case (1) + call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles) + case (2) + call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + case (3) + call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + case (4) + call get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + case default + call get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + end select + +end + + +subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: Nint, size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) + integer(bit_kind), intent(in) :: spindet(Nint) + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: n_singles + + select case (N_int) + case (1) + call get_all_spin_singles_1(buffer, idx, spindet(1), size_buffer, singles, n_singles) + return + case (2) + call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles) + case (3) + call get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles) + case (4) + call get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles) + case default + call get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles) + end select + +end + + +subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the double excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: Nint, size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) + integer(bit_kind), intent(in) :: spindet(Nint) + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_doubles + + select case (N_int) + case (1) + call get_all_spin_doubles_1(buffer, idx, spindet(1), size_buffer, doubles, n_doubles) + case (2) + call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles) + case (3) + call get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles) + case (4) + call get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles) + case default + call get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles) + end select + +end + + + + + +subroutine copy_psi_bilinear_to_psi(psi, isize) + implicit none + BEGIN_DOC + ! Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function + ! in bilinear order + END_DOC + integer, intent(in) :: isize + integer(bit_kind), intent(out) :: psi(N_int,2,isize) + integer :: i,j,k,l + do k=1,isize + i = psi_bilinear_matrix_rows(k) + j = psi_bilinear_matrix_columns(k) + psi(1:N_int,1,k) = psi_det_alpha_unique(1:N_int,i) + psi(1:N_int,2,k) = psi_det_beta_unique(1:N_int,j) + enddo +end + + + BEGIN_PROVIDER [ integer*8, singles_alpha_csc_idx, (N_det_alpha_unique+1) ] +&BEGIN_PROVIDER [ integer*8, singles_alpha_csc_size ] + implicit none + BEGIN_DOC + ! singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array + ! + ! singles_alpha_csc_idx : Index where the single excitations of determinant i start + END_DOC + integer :: i,j + integer, allocatable :: idx0(:), s(:) + allocate (idx0(N_det_alpha_unique)) + do i=1, N_det_alpha_unique + idx0(i) = i + enddo + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(N_det_alpha_unique, psi_det_alpha_unique, & + !$OMP idx0, N_int, singles_alpha_csc, & + !$OMP elec_alpha_num, mo_num, singles_alpha_csc_idx) & + !$OMP PRIVATE(i,s,j) + allocate (s(elec_alpha_num * (mo_num-elec_alpha_num) )) + !$OMP DO SCHEDULE(static,64) + do i=1, N_det_alpha_unique + call get_all_spin_singles( & + psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int,& + N_det_alpha_unique, s, j) + singles_alpha_csc_idx(i+1) = int(j,8) + enddo + !$OMP END DO + deallocate(s) + !$OMP END PARALLEL + deallocate(idx0) + + singles_alpha_csc_idx(1) = 1_8 + do i=2, N_det_alpha_unique+1 + singles_alpha_csc_idx(i) = singles_alpha_csc_idx(i) + singles_alpha_csc_idx(i-1) + enddo + singles_alpha_csc_size = singles_alpha_csc_idx(N_det_alpha_unique+1) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, singles_alpha_csc, (singles_alpha_csc_size) ] + implicit none + BEGIN_DOC + ! Indices of all single excitations + END_DOC + integer :: i, k + integer, allocatable :: idx0(:) + allocate (idx0(N_det_alpha_unique)) + do i=1, N_det_alpha_unique + idx0(i) = i + enddo + + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP SHARED(N_det_alpha_unique, psi_det_alpha_unique, & + !$OMP idx0, N_int, singles_alpha_csc, singles_alpha_csc_idx)& + !$OMP PRIVATE(i,k) SCHEDULE(static,1) + do i=1, N_det_alpha_unique + call get_all_spin_singles( & + psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int,& + N_det_alpha_unique, singles_alpha_csc(singles_alpha_csc_idx(i)),& + k) + enddo + !$OMP END PARALLEL DO + deallocate(idx0) + +END_PROVIDER + + + + + BEGIN_PROVIDER [ integer*8, singles_beta_csc_idx, (N_det_beta_unique+1) ] +&BEGIN_PROVIDER [ integer*8, singles_beta_csc_size ] + implicit none + BEGIN_DOC + ! singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array + ! + ! singles_beta_csc_idx : Index where the single excitations of determinant i start + END_DOC + integer :: i,j + integer, allocatable :: idx0(:), s(:) + allocate (idx0(N_det_beta_unique)) + do i=1, N_det_beta_unique + idx0(i) = i + enddo + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, & + !$OMP idx0, N_int, singles_beta_csc, & + !$OMP elec_beta_num, mo_num, singles_beta_csc_idx) & + !$OMP PRIVATE(i,s,j) + allocate (s(elec_beta_num*(mo_num-elec_beta_num))) + !$OMP DO SCHEDULE(static,1) + do i=1, N_det_beta_unique + call get_all_spin_singles( & + psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,& + N_det_beta_unique, s, j) + singles_beta_csc_idx(i+1) = int(j,8) + enddo + !$OMP END DO + deallocate(s) + !$OMP END PARALLEL + deallocate(idx0) + + singles_beta_csc_idx(1) = 1_8 + do i=2, N_det_beta_unique+1 + singles_beta_csc_idx(i) = singles_beta_csc_idx(i) + singles_beta_csc_idx(i-1) + enddo + singles_beta_csc_size = singles_beta_csc_idx(N_det_beta_unique+1) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, singles_beta_csc, (singles_beta_csc_size) ] + implicit none + BEGIN_DOC + ! Indices of all single excitations + END_DOC + integer :: i, k + integer, allocatable :: idx0(:) + allocate (idx0(N_det_beta_unique)) + do i=1, N_det_beta_unique + idx0(i) = i + enddo + + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, & + !$OMP idx0, N_int, singles_beta_csc, singles_beta_csc_idx)& + !$OMP PRIVATE(i,k) SCHEDULE(static,64) + do i=1, N_det_beta_unique + call get_all_spin_singles( & + psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,& + N_det_beta_unique, singles_beta_csc(singles_beta_csc_idx(i)),& + k) + enddo + !$OMP END PARALLEL DO + deallocate(idx0) + +END_PROVIDER + + + + + +subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single and double excitations in the list of + ! unique $\alpha$ determinants. + ! + ! /!\ : The buffer is transposed ! + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(size_buffer) + integer(bit_kind), intent(in) :: spindet + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_singles + integer, intent(out) :: n_doubles + + integer :: i + include 'utils/constants.include.F' + integer :: degree + + + n_singles = 1 + n_doubles = 1 + do i=1,size_buffer + degree = popcnt( xor( spindet, buffer(i) ) ) + if ( degree == 4 ) then + doubles(n_doubles) = idx(i) + n_doubles = n_doubles+1 + else if ( degree == 2 ) then + singles(n_singles) = idx(i) + n_singles = n_singles+1 + endif + enddo + n_singles = n_singles-1 + n_doubles = n_doubles-1 + +end + + + +subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(size_buffer) + integer(bit_kind), intent(in) :: spindet + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: n_singles + integer :: i + integer(bit_kind) :: v + integer :: degree + include 'utils/constants.include.F' + + n_singles = 1 + do i=1,size_buffer + degree = popcnt(xor( spindet, buffer(i) )) + if (degree == 2) then + singles(n_singles) = idx(i) + n_singles = n_singles+1 + endif + enddo + n_singles = n_singles-1 + +end + + +subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the double excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer(size_buffer) + integer(bit_kind), intent(in) :: spindet + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_doubles + integer :: i + include 'utils/constants.include.F' + integer :: degree + + n_doubles = 1 + do i=1,size_buffer + degree = popcnt(xor( spindet, buffer(i) )) + if ( degree == 4 ) then + doubles(n_doubles) = idx(i) + n_doubles = n_doubles+1 + endif + enddo + n_doubles = n_doubles-1 + +end + + + +BEGIN_TEMPLATE + +subroutine get_all_spin_singles_and_doubles_$N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single and double excitations in the list of + ! unique $\alpha$ determinants. + ! + ! /!\ : The buffer is transposed ! + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer($N_int,size_buffer) + integer(bit_kind), intent(in) :: spindet($N_int) + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_singles + integer, intent(out) :: n_doubles + + integer :: i,k + integer(bit_kind) :: xorvec($N_int) + integer :: degree + + n_singles = 1 + n_doubles = 1 + do i=1,size_buffer + + do k=1,$N_int + xorvec(k) = xor( spindet(k), buffer(k,i) ) + enddo + + if (xorvec(1) /= 0_8) then + degree = popcnt(xorvec(1)) + else + degree = 0 + endif + + do k=2,$N_int + if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then + degree = degree + popcnt(xorvec(k)) + endif + enddo + + if ( degree == 4 ) then + doubles(n_doubles) = idx(i) + n_doubles = n_doubles+1 + else if ( degree == 2 ) then + singles(n_singles) = idx(i) + n_singles = n_singles+1 + endif + + enddo + n_singles = n_singles-1 + n_doubles = n_doubles-1 + +end + + +subroutine get_all_spin_singles_$N_int(buffer, idx, spindet, size_buffer, singles, n_singles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the single excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer($N_int,size_buffer) + integer(bit_kind), intent(in) :: spindet($N_int) + integer, intent(out) :: singles(size_buffer) + integer, intent(out) :: n_singles + + integer :: i,k + include 'utils/constants.include.F' + integer(bit_kind) :: xorvec($N_int) + integer :: degree + + n_singles = 1 + do i=1,size_buffer + + do k=1,$N_int + xorvec(k) = xor( spindet(k), buffer(k,i) ) + enddo + + if (xorvec(1) /= 0_8) then + degree = popcnt(xorvec(1)) + else + degree = 0 + endif + + do k=2,$N_int + if ( (degree <= 2).and.(xorvec(k) /= 0_8) ) then + degree = degree + popcnt(xorvec(k)) + endif + enddo + + if ( degree == 2 ) then + singles(n_singles) = idx(i) + n_singles = n_singles+1 + endif + + enddo + n_singles = n_singles-1 + +end + + +subroutine get_all_spin_doubles_$N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles) + use bitmasks + implicit none + BEGIN_DOC + ! + ! Returns the indices of all the double excitations in the list of + ! unique $\alpha$ determinants. + ! + END_DOC + integer, intent(in) :: size_buffer, idx(size_buffer) + integer(bit_kind), intent(in) :: buffer($N_int,size_buffer) + integer(bit_kind), intent(in) :: spindet($N_int) + integer, intent(out) :: doubles(size_buffer) + integer, intent(out) :: n_doubles + + integer :: i,k, degree + include 'utils/constants.include.F' + integer(bit_kind) :: xorvec($N_int) + + n_doubles = 1 + do i=1,size_buffer + + do k=1,$N_int + xorvec(k) = xor( spindet(k), buffer(k,i) ) + enddo + + if (xorvec(1) /= 0_8) then + degree = popcnt(xorvec(1)) + else + degree = 0 + endif + + do k=2,$N_int + if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then + degree = degree + popcnt(xorvec(k)) + endif + enddo + + if ( degree == 4 ) then + doubles(n_doubles) = idx(i) + n_doubles = n_doubles+1 + endif + + enddo + + n_doubles = n_doubles-1 + +end + +SUBST [ N_int ] +2;; +3;; +4;; +N_int;; + +END_TEMPLATE + + +subroutine wf_of_psi_bilinear_matrix(truncate) + use bitmasks + implicit none + BEGIN_DOC + ! Generate a wave function containing all possible products + ! of $\alpha$ and $\beta$ determinants + END_DOC + logical, intent(in) :: truncate + integer :: i,j,k + integer(bit_kind) :: tmp_det(N_int,2) + integer :: idx + integer, external :: get_index_in_psi_det_sorted_bit + double precision :: norm(N_states) + + do k=1,N_det + i = psi_bilinear_matrix_rows(k) + j = psi_bilinear_matrix_columns(k) + psi_det(1:N_int,1,k) = psi_det_alpha_unique(1:N_int,i) + psi_det(1:N_int,2,k) = psi_det_beta_unique (1:N_int,j) + enddo + psi_coef(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states) + TOUCH psi_det psi_coef + + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + do while (sum( dabs(psi_coef(N_det,1:N_states)) ) == 0.d0) + N_det -= 1 + enddo + SOFT_TOUCH psi_det psi_coef N_det + +end + diff --git a/src/determinants/utils.irp.f b/src/determinants/utils.irp.f new file mode 100644 index 00000000..20d9e1e5 --- /dev/null +++ b/src/determinants/utils.irp.f @@ -0,0 +1,46 @@ +BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! |H| matrix on the basis of the Slater determinants defined by psi_det + END_DOC + integer :: i,j,k + double precision :: hij + integer :: degree(N_det),idx(0:N_det) + call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij) + !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) & + !$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets) + do i =1,N_det + do j = i, N_det + call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij) + H_matrix_all_dets(i,j) = hij + H_matrix_all_dets(j,i) = hij + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ] + use bitmasks + implicit none + BEGIN_DOC + ! |S^2| matrix on the basis of the Slater determinants defined by psi_det + END_DOC + integer :: i,j,k + double precision :: sij + integer :: degree(N_det),idx(0:N_det) + call get_s2(psi_det(1,1,1),psi_det(1,1,1),N_int,sij) + !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,sij,degree,idx,k) & + !$OMP SHARED (N_det, psi_det, N_int,S2_matrix_all_dets) + do i =1,N_det + do j = i, N_det + call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij) + S2_matrix_all_dets(i,j) = sij + S2_matrix_all_dets(j,i) = sij + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + + diff --git a/src/determinants/zmq.irp.f b/src/determinants/zmq.irp.f new file mode 100644 index 00000000..5a114533 --- /dev/null +++ b/src/determinants/zmq.irp.f @@ -0,0 +1,569 @@ +integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put the wave function on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(256) :: msg + + integer, external :: zmq_put_N_states + integer, external :: zmq_put_N_det + integer, external :: zmq_put_psi_det_size + integer*8, external :: zmq_put_psi_det + integer*8, external :: zmq_put_psi_coef + + zmq_put_psi = 0 + if (zmq_put_N_states(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi = -1 + return + endif + if (zmq_put_N_det(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi = -1 + return + endif + if (zmq_put_psi_det_size(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi = -1 + return + endif + if (zmq_put_psi_det(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi = -1 + return + endif + if (zmq_put_psi_coef(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi = -1 + return + endif + +end + + + +integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get the wave function from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + + integer, external :: zmq_get_N_states + integer, external :: zmq_get_N_det + integer, external :: zmq_get_psi_det_size + integer*8, external :: zmq_get_psi_det + integer*8, external :: zmq_get_psi_coef + + zmq_get_psi_notouch = 0 + + if (zmq_get_N_states(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_get_psi_notouch = -1 + return + endif + if (zmq_get_N_det(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_get_psi_notouch = -1 + return + endif + if (zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_get_psi_notouch = -1 + return + endif + + if (size(psi_det,kind=8) /= N_int*2_8*psi_det_size*bit_kind) then + deallocate(psi_det) + allocate(psi_det(N_int,2,psi_det_size)) + endif + + if (size(psi_coef,kind=8) /= psi_det_size*N_states) then + deallocate(psi_coef) + allocate(psi_coef(psi_det_size,N_states)) + endif + + if (zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_notouch = -1 + return + endif + if (zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_notouch = -1 + return + endif + +end + + +integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get the wave function from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, external :: zmq_get_psi_notouch + zmq_get_psi = zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id) + SOFT_TOUCH psi_det psi_coef psi_det_size N_det N_states + +end + + + + + +integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put the wave function on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(256) :: msg + + + zmq_put_psi_bilinear = 0 + + integer, external :: zmq_put_psi + if (zmq_put_psi(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_bilinear_matrix_columns + if (zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_bilinear_matrix_rows + if (zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_bilinear_matrix_order + if (zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_bilinear_matrix_values + if (zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket, worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer, external :: zmq_put_N_det_alpha_unique + if (zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer, external :: zmq_put_N_det_beta_unique + if (zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_det_alpha_unique + if (zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_put_psi_det_beta_unique + if (zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_put_psi_bilinear = -1 + return + endif + +end + + +integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get the wave function from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + + integer, external :: zmq_get_psi_notouch + if (zmq_get_psi_notouch(zmq_to_qp_run_socket,1) == -1) then + zmq_get_psi_bilinear = -1 + return + endif + + zmq_get_psi_bilinear= 0 + + if (size(psi_bilinear_matrix_values,kind=8) /= N_det*N_states) then + deallocate(psi_bilinear_matrix_values) + allocate(psi_bilinear_matrix_values(N_det,N_states)) + endif + + if (size(psi_bilinear_matrix_rows,kind=8) /= N_det) then + deallocate(psi_bilinear_matrix_rows) + allocate(psi_bilinear_matrix_rows(N_det)) + endif + + if (size(psi_bilinear_matrix_columns,kind=8) /= N_det) then + deallocate(psi_bilinear_matrix_columns) + allocate(psi_bilinear_matrix_columns(N_det)) + endif + + if (size(psi_bilinear_matrix_order,kind=8) /= N_det) then + deallocate(psi_bilinear_matrix_order) + allocate(psi_bilinear_matrix_order(N_det)) + endif + + integer*8, external :: zmq_get_psi_bilinear_matrix_values + if (zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_get_psi_bilinear_matrix_rows + if (zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_get_psi_bilinear_matrix_columns + if (zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_get_psi_bilinear_matrix_order + if (zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket, worker_id) == -1_8) then + zmq_get_psi_bilinear = -1 + return + endif + + + integer, external :: zmq_get_N_det_alpha_unique + if (zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_get_psi_bilinear = -1 + return + endif + + integer, external :: zmq_get_N_det_beta_unique + if (zmq_get_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_get_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_get_psi_det_alpha_unique + if (zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_get_psi_bilinear = -1 + return + endif + + integer*8, external :: zmq_get_psi_det_beta_unique + if (zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then + zmq_get_psi_bilinear = -1 + return + endif + + SOFT_TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order psi_det psi_coef psi_det_size N_det N_states psi_det_beta_unique psi_det_alpha_unique N_det_beta_unique N_det_alpha_unique + +end + + + + + + + +BEGIN_TEMPLATE + +integer function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + zmq_put_$X = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put_$X = -1 + return + endif + +end + +integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get $X from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + zmq_get_$X = 0 + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_get_$X = -1 + go to 10 + endif + + endif + + 10 continue + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + + call MPI_BCAST (zmq_get_$X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to broadcast zmq_get_psi_det' + endif + call MPI_BCAST ($X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to broadcast zmq_get_psi_det' + endif + IRP_ENDIF + +end + +SUBST [ X ] + +N_states ;; +N_det ;; +N_det_alpha_unique ;; +N_det_beta_unique ;; +psi_det_size ;; + +END_TEMPLATE + + +BEGIN_TEMPLATE + +integer*8 function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + integer*8 :: zmq_put_i8matrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608_8 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_put_i8matrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8)) + zmq_put_$X = rc8 +end + +integer*8 function zmq_get_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + integer*8 :: zmq_get_i8matrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_get_i8matrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8)) + zmq_get_$X = rc8 +end + +SUBST [ X ] + +psi_det ;; +psi_det_alpha_unique ;; +psi_det_beta_unique ;; + +END_TEMPLATE + +BEGIN_TEMPLATE + +integer*8 function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + integer*8 :: zmq_put_imatrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608_8 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_put_imatrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8)) + zmq_put_$X = rc8 +end + +integer*8 function zmq_get_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + integer*8 :: zmq_get_imatrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_get_imatrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8)) + zmq_get_$X = rc8 +end + +SUBST [ X ] + +psi_bilinear_matrix_rows ;; +psi_bilinear_matrix_columns ;; +psi_bilinear_matrix_order ;; + +END_TEMPLATE + + +BEGIN_TEMPLATE + +integer*8 function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + zmq_put_$X = 0 + + integer*8 :: zmq_put_dmatrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_put_dmatrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8) ) + zmq_put_$X = rc8 +end + +integer*8 function zmq_get_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! get $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + zmq_get_$X = 0_8 + + integer*8 :: zmq_get_dmatrix + integer :: ni, nj + + if (size($X,kind=8) <= 8388608_8) then + ni = size($X,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size($X,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_get_dmatrix(zmq_to_qp_run_socket, 1, '$X', $X, ni, nj, size($X,kind=8) ) + zmq_get_$X = rc8 +end + +SUBST [ X ] + +psi_coef ;; +psi_bilinear_matrix_values ;; + +END_TEMPLATE + + +!--------------------------------------------------------------------------- + + diff --git a/src/dft_keywords/EZFIO.cfg b/src/dft_keywords/EZFIO.cfg new file mode 100644 index 00000000..3c3ed22a --- /dev/null +++ b/src/dft_keywords/EZFIO.cfg @@ -0,0 +1,18 @@ +[exchange_functional] +type: character*(32) +doc: name of the exchange functional +interface: ezfio, provider, ocaml +default: short_range_LDA + +[correlation_functional] +type: character*(32) +doc: name of the correlation functional +interface: ezfio, provider, ocaml +default: short_range_LDA + +[HF_exchange] +type: double precision +doc: Percentage of HF exchange in the DFT model +interface: ezfio,provider,ocaml +default: 0. + diff --git a/src/dft_keywords/NEED b/src/dft_keywords/NEED new file mode 100644 index 00000000..5a3182ed --- /dev/null +++ b/src/dft_keywords/NEED @@ -0,0 +1 @@ +ezfio_files diff --git a/src/dft_keywords/README.rst b/src/dft_keywords/README.rst new file mode 100644 index 00000000..8b27f3d0 --- /dev/null +++ b/src/dft_keywords/README.rst @@ -0,0 +1,13 @@ +============ +dft_keywords +============ + +This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as: + +* :option:`dft_keywords exchange_functional` +* :option:`dft_keywords correlation_functional` +* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program + +The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword. + +The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword. diff --git a/src/dft_keywords/keywords.irp.f b/src/dft_keywords/keywords.irp.f new file mode 100644 index 00000000..c5beab20 --- /dev/null +++ b/src/dft_keywords/keywords.irp.f @@ -0,0 +1,19 @@ +BEGIN_PROVIDER [ character*(32), DFT_TYPE] + implicit none + BEGIN_DOC +! defines the type of DFT applied: LDA, GGA etc ... + END_DOC + logical :: is_lda + if(correlation_functional.eq."None")then + is_lda = (index(exchange_functional,"LDA") .ne. 0) + else if(exchange_functional.eq."None")then + is_lda = (index(correlation_functional,"LDA") .ne. 0) + else + is_lda = (index(correlation_functional,"LDA") .ne. 0) .and. (index(exchange_functional,"LDA") .ne. 0) + endif + if(is_lda)then + DFT_TYPE = "LDA" + else + DFT_TYPE = "GGA" + endif +END_PROVIDER diff --git a/src/dft_utils_in_r/NEED b/src/dft_utils_in_r/NEED new file mode 100644 index 00000000..4704d59b --- /dev/null +++ b/src/dft_utils_in_r/NEED @@ -0,0 +1,5 @@ +dft_keywords +ao_basis +mo_basis +becke_numerical_grid +density_for_dft diff --git a/src/dft_utils_in_r/README.rst b/src/dft_utils_in_r/README.rst new file mode 100644 index 00000000..5adae6a6 --- /dev/null +++ b/src/dft_utils_in_r/README.rst @@ -0,0 +1,14 @@ +============== +dft_utils_in_r +============== + +This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules. + +As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid). + +The main providers for this module are: + +* `aos_in_r_array`: values of the |AO| basis on the grid point. +* `mos_in_r_array`: values of the |MO| basis on the grid point. +* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points. + diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f new file mode 100644 index 00000000..8d335382 --- /dev/null +++ b/src/dft_utils_in_r/ao_in_r.irp.f @@ -0,0 +1,78 @@ + BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)] +&BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)] + implicit none + BEGIN_DOC + ! aos_in_r_array(i,j) = value of the ith ao on the jth grid point + ! + ! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point + END_DOC + integer :: i,j + double precision :: aos_array(ao_num), r(3) + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + call give_all_aos_at_r(r,aos_array) + do j = 1, ao_num + aos_in_r_array(j,i) = aos_array(j) + aos_in_r_array_transp(i,j) = aos_array(j) + enddo + enddo + END_PROVIDER + + BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)] +&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)] +&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,n_points_final_grid,ao_num)] + implicit none + BEGIN_DOC + ! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point + ! + ! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: i,j,m + double precision :: aos_array(ao_num), r(3) + double precision :: aos_grad_array(3,ao_num) + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + do m = 1, 3 + do j = 1, ao_num + aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j) + aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j) + enddo + enddo + enddo + END_PROVIDER + + BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)] +&BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)] + implicit none + BEGIN_DOC + ! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point + ! + ! aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: i,j,m + double precision :: aos_array(ao_num), r(3) + double precision :: aos_grad_array(ao_num,3) + double precision :: aos_lapl_array(ao_num,3) + do m = 1, 3 + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) + do j = 1, ao_num + aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m) + aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_array(j,m) + enddo + enddo + enddo + END_PROVIDER + diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f new file mode 100644 index 00000000..777f7ede --- /dev/null +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -0,0 +1,205 @@ +subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + implicit none + BEGIN_DOC +! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z +! output : dm_a = alpha density evaluated at r(3) +! output : dm_b = beta density evaluated at r(3) + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: dm_a(N_states),dm_b(N_states) + integer :: istate + double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v + call give_all_aos_at_r(r,aos_array) + do istate = 1, N_states + aos_array_bis = aos_array + ! alpha density + call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1) + dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + ! beta density + aos_array_bis = aos_array + call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1) + dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + enddo +end + + +subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array) + BEGIN_DOC +! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z +! output : dm_a = alpha density evaluated at r +! output : dm_b = beta density evaluated at r +! output : aos_array(i) = ao(i) evaluated at r + END_DOC + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: dm_a(N_states),dm_b(N_states) + double precision, intent(out) :: aos_array(ao_num) + integer :: istate + double precision :: aos_array_bis(ao_num),u_dot_v + call give_all_aos_at_r(r,aos_array) + do istate = 1, N_states + aos_array_bis = aos_array + ! alpha density + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + ! beta density + aos_array_bis = aos_array + call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + enddo +end + + + + subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array) + implicit none + BEGIN_DOC +! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z +! output : dm_a = alpha density evaluated at r +! : dm_b = beta density evaluated at r +! : aos_array(i) = ao(i) evaluated at r +! : grad_dm_a(1) = X gradient of the alpha density evaluated in r +! : grad_dm_a(1) = X gradient of the beta density evaluated in r +! : grad_aos_array(1) = X gradient of the aos(i) evaluated at r + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: dm_a(N_states),dm_b(N_states) + double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states) + double precision, intent(out) :: grad_aos_array(3,ao_num) + integer :: i,j,istate + double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v + double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3) + + call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array) + do i = 1, ao_num + do j = 1, 3 + aos_grad_array(i,j) = grad_aos_array(j,i) + enddo + enddo + + do istate = 1, N_states + ! alpha density + ! aos_array_bis = \rho_ao * aos_array + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + + ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i) + grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) + grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) + grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) + grad_dm_a *= 2.d0 + ! aos_grad_array_bis = \rho_ao * aos_grad_array + + ! beta density + call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + + ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i) + grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) + grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) + grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) + grad_dm_b *= 2.d0 + ! aos_grad_array_bis = \rho_ao * aos_grad_array + enddo + end + + BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] +&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] + implicit none + integer :: i,j,k,l,m,istate + double precision :: contrib + double precision :: r(3) + double precision :: aos_array(ao_num),mos_array(mo_num) + do j = 1, nucl_num + do k = 1, n_points_radial_grid -1 + do l = 1, n_points_integration_angular + do istate = 1, N_States + one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0 + one_e_dm_beta_in_r(l,k,j,istate) = 0.d0 + enddo + r(1) = grid_points_per_atom(1,l,k,j) + r(2) = grid_points_per_atom(2,l,k,j) + r(3) = grid_points_per_atom(3,l,k,j) + + double precision :: dm_a(N_states),dm_b(N_states) + call dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + do istate=1,N_states + one_e_dm_alpha_in_r(l,k,j,istate) = dm_a(istate) + one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate) + enddo + + enddo + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ] +&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ] + implicit none + BEGIN_DOC +! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) +! one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) +! where r_i is the ith point of the grid and istate is the state number + END_DOC + integer :: i,istate + double precision :: r(3) + double precision, allocatable :: dm_a(:),dm_b(:) + allocate(dm_a(N_states),dm_b(N_states)) + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + call dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + one_e_dm_alpha_at_r(i,istate) = dm_a(istate) + one_e_dm_beta_at_r(i,istate) = dm_b(istate) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ] +&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ] +&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ] +&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ] + BEGIN_DOC +! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) +! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) +! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) +! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) +! one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 +! where r_i is the ith point of the grid and istate is the state number + END_DOC + implicit none + integer :: i,j,k,l,m,istate + double precision :: contrib + double precision :: r(3) + double precision, allocatable :: aos_array(:),grad_aos_array(:,:) + double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:) + allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states)) + allocate(aos_array(ao_num),grad_aos_array(3,ao_num)) + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + !!!! Works also with the ao basis + call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array) + one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate) + one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate) + one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate) + one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate) + one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) + dm_a_grad(2,istate) * dm_a_grad(2,istate) + dm_a_grad(3,istate) * dm_a_grad(3,istate) + + one_e_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate) + one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate) + one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate) + one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate) + enddo + enddo + +END_PROVIDER diff --git a/src/dft_utils_in_r/mo_in_r.irp.f b/src/dft_utils_in_r/mo_in_r.irp.f new file mode 100644 index 00000000..9c92481c --- /dev/null +++ b/src/dft_utils_in_r/mo_in_r.irp.f @@ -0,0 +1,56 @@ + BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)] +&BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)] + implicit none + BEGIN_DOC + ! mos_in_r_array(i,j) = value of the ith mo on the jth grid point + ! + ! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point + END_DOC + integer :: i,j + double precision :: mos_array(mo_num), r(3) + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + call give_all_mos_at_r(r,mos_array) + do j = 1, mo_num + mos_in_r_array(j,i) = mos_array(j) + mos_in_r_array_transp(i,j) = mos_array(j) + enddo + enddo + END_PROVIDER + + + BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)] + implicit none + BEGIN_DOC + ! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point + ! + ! mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: m + mos_grad_in_r_array = 0.d0 + do m=1,3 + call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num) + enddo + END_PROVIDER + + BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)] + implicit none + BEGIN_DOC + ! mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point + ! + ! mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: m + mos_lapl_in_r_array = 0.d0 + do m=1,3 + call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num) + enddo + END_PROVIDER + + diff --git a/src/dft_utils_one_e/NEED b/src/dft_utils_one_e/NEED new file mode 100644 index 00000000..3bebd333 --- /dev/null +++ b/src/dft_utils_one_e/NEED @@ -0,0 +1,8 @@ +density_for_dft +dft_utils_in_r +mo_one_e_ints +mo_two_e_ints +ao_one_e_ints +ao_two_e_ints +mo_two_e_erf_ints +ao_two_e_erf_ints diff --git a/src/dft_utils_one_e/README.rst b/src/dft_utils_one_e/README.rst new file mode 100644 index 00000000..cca871e5 --- /dev/null +++ b/src/dft_utils_one_e/README.rst @@ -0,0 +1,24 @@ +=============== +dft_utils_one_e +=============== + +This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations. +Therefore, it contains most of the properties which depends on the one-body density and density matrix. + +The most important files and variables are: + +* The general *providers* for the x/c energies in :file:`e_xc_general.irp.f` +* The general *providers* for the x/c potentials in :file:`pot_general.irp.f` +* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f` + +These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`. +It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer). + +Some other interesting quantities: + +* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f` +* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f` +* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f` +* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f` + + diff --git a/src/dft_utils_one_e/e_xc.irp.f b/src/dft_utils_one_e/e_xc.irp.f new file mode 100644 index 00000000..21c6e6c2 --- /dev/null +++ b/src/dft_utils_one_e/e_xc.irp.f @@ -0,0 +1,86 @@ + + + BEGIN_PROVIDER[double precision, energy_x_LDA, (N_states) ] +&BEGIN_PROVIDER[double precision, energy_c_LDA, (N_states) ] + implicit none + BEGIN_DOC +! exchange/correlation energy with the short range LDA functional + END_DOC + integer :: istate,i,j + double precision :: r(3) + double precision :: mu,weight + double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b + double precision, allocatable :: rhoa(:),rhob(:) + allocate(rhoa(N_states), rhob(N_states)) + energy_x_LDA = 0.d0 + energy_c_LDA = 0.d0 + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rhoa(istate) = one_e_dm_alpha_at_r(i,istate) + rhob(istate) = one_e_dm_beta_at_r(i,istate) + call ec_LDA(rhoa(istate),rhob(istate),e_c,vc_a,vc_b) + call ex_LDA(rhoa(istate),rhob(istate),e_x,vx_a,vx_b) + energy_x_LDA(istate) += weight * e_x + energy_c_LDA(istate) += weight * e_c + enddo + enddo + + END_PROVIDER + + BEGIN_PROVIDER[double precision, energy_x_PBE, (N_states) ] +&BEGIN_PROVIDER[double precision, energy_c_PBE, (N_states) ] + implicit none + BEGIN_DOC +! exchange/correlation energy with the short range PBE functional + END_DOC + integer :: istate,i,j,m + double precision :: r(3) + double precision :: mu,weight + double precision, allocatable :: ex(:), ec(:) + double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:) + double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:) + double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) + double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:) + allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states)) + allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states)) + + + allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states)) + allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states)) + energy_x_PBE = 0.d0 + energy_c_PBE = 0.d0 + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) + rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate) + grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) + grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) + grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) + grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) + enddo + + ! inputs + call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + energy_x_PBE += ex * weight + energy_c_PBE += ec * weight + enddo + enddo + + +END_PROVIDER + diff --git a/src/dft_utils_one_e/e_xc_general.irp.f b/src/dft_utils_one_e/e_xc_general.irp.f new file mode 100644 index 00000000..3e816330 --- /dev/null +++ b/src/dft_utils_one_e/e_xc_general.irp.f @@ -0,0 +1,38 @@ + + BEGIN_PROVIDER [double precision, energy_x, (N_states)] + &BEGIN_PROVIDER [double precision, energy_c, (N_states)] + implicit none + BEGIN_DOC + ! correlation and exchange energies general providers. + END_DOC + if(trim(exchange_functional)=="short_range_LDA")then + energy_x = energy_sr_x_LDA + energy_x = energy_sr_x_LDA + else if(exchange_functional.EQ."short_range_PBE")then + energy_x = energy_sr_x_PBE + energy_x = energy_sr_x_PBE + else if(exchange_functional.EQ."None")then + energy_x = 0.d0 + energy_x = 0.d0 + else + print*, 'Exchange functional required does not exist ...' + print*,'exchange_functional',exchange_functional + stop + endif + + if(trim(correlation_functional)=="short_range_LDA")then + energy_c = energy_sr_c_LDA + energy_c = energy_sr_c_LDA + else if(correlation_functional.EQ."short_range_PBE")then + energy_c = energy_sr_c_PBE + energy_c = energy_sr_c_PBE + else if(correlation_functional.EQ."None")then + energy_c = 0.d0 + energy_c = 0.d0 + else + print*, 'Correlation functional required does not ecist ...' + print*,'correlation_functional',correlation_functional + stop + endif + +END_PROVIDER diff --git a/src/dft_utils_one_e/effective_pot.irp.f b/src/dft_utils_one_e/effective_pot.irp.f new file mode 100644 index 00000000..cf36060a --- /dev/null +++ b/src/dft_utils_one_e/effective_pot.irp.f @@ -0,0 +1,48 @@ + BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_num, mo_num,N_states)] +&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_num, mo_num,N_states)] + implicit none + integer :: i,j,istate + effective_one_e_potential = 0.d0 + BEGIN_DOC +! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$ +! +! on the |MO| basis +! Taking the expectation value does not provide any energy, but +! effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to +! be used in any WFT calculation. +! + END_DOC + do istate = 1, N_states + do j = 1, mo_num + do i = 1, mo_num + + effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + + effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + enddo + enddo + enddo +END_PROVIDER + + + BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] +&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] + implicit none + BEGIN_DOC +! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$ +! + END_DOC + + integer :: istate + + do istate = 1, N_states + call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1)) + + call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1)) + enddo + +END_PROVIDER diff --git a/src/dft_utils_one_e/exc_sr_lda.irp.f b/src/dft_utils_one_e/exc_sr_lda.irp.f new file mode 100644 index 00000000..d64d826d --- /dev/null +++ b/src/dft_utils_one_e/exc_sr_lda.irp.f @@ -0,0 +1,1007 @@ +subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b) + include 'constants.include.F' + implicit none + double precision, intent(in) :: rho_a,rho_b + double precision, intent(out) :: ex,vx_a,vx_b + double precision :: tmp_a,tmp_b + tmp_a = rho_a**(c_1_3) + tmp_b = rho_b**(c_1_3) + ex = cst_lda * (tmp_a*tmp_a*tmp_a*tmp_a + tmp_b*tmp_b*tmp_b*tmp_b) + vx_a = cst_lda * c_4_3 * tmp_a + vx_b = cst_lda * c_4_3 * tmp_b + +end + + +subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b) + implicit none + include 'constants.include.F' + double precision, intent(out) :: ec + double precision, intent(out) :: vc_a,vc_b + double precision, intent(in) :: rho_a,rho_b + +! Double precision numbers + + double precision :: rsfac,rho,rs,rhoa,rhob,z + double precision :: eccoul, ecd, ecz, ecdd, eczd + double precision :: vcup,vcdown + rsfac = (3.0d0/(4.0d0*pi))**c_1_3 + +! Test on density + rho = rho_a + rho_b + if (dabs(rho).ge.1.d-10) then + + rs=rsfac/(rho**c_1_3) + rhoa=max(rho_a,1.0d-15) + rhob=max(rho_b,1.0d-15) + z=(rhoa-rhob)/(rhoa+rhob) + + call ecPW(rs,z,eccoul,ecd,ecz,ecdd,eczd) + ec=(eccoul)*rho + + + vcup=eccoul-rs/3.d0*ecd-(z-1.d0)*ecz + vcdown=eccoul-rs/3.d0*ecd-(z+1.d0)*ecz + vc_a = vcup + vc_b = vcdown + else + ec = 1.d-15 + vc_a = 1.d-15 + vc_b = 1.d-15 + + endif + +end + +subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b) + implicit none + include 'constants.include.F' + double precision, intent(out) :: ec + double precision, intent(out) :: vc_a,vc_b + double precision, intent(in) :: mu,rho_a,rho_b + +! Double precision numbers + + double precision :: rsfac,rho,rs,rhoa,rhob,z + double precision :: eccoul, ecd, ecz, ecdd, eczd + double precision :: eclr,vcup,vcdown,vclrup,vclrdown,vclrupd,vclrdownd + rsfac = (3.0d0/(4.0d0*pi))**c_1_3 + + ec = 0.d0 + vc_a = 0.d0 + vc_b = 0.d0 +! Test on density + rho = rho_a + rho_b + if (dabs(rho).ge.1.d-12) then + + rs=rsfac/(rho**c_1_3) + rhoa=max(rho_a,1.0d-15) + rhob=max(rho_b,1.0d-15) + z=(rhoa-rhob)/(rhoa+rhob) + + call ecPW(rs,z,eccoul,ecd,ecz,ecdd,eczd) + call ecorrlr(rs,z,mu,eclr) + ec=(eccoul-eclr)*rho + + + vcup=eccoul-rs/3.d0*ecd-(z-1.d0)*ecz + vcdown=eccoul-rs/3.d0*ecd-(z+1.d0)*ecz + call vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd) + vc_a = vcup-vclrup + vc_b = vcdown-vclrdown + + else + ec = 1.d-15 + vc_a = 1.d-15 + vc_b = 1.d-15 + + endif + +end + +subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) + include 'constants.include.F' + implicit none + double precision, intent(out) :: ex + double precision, intent(out) :: vx_a,vx_b + double precision, intent(in) :: rho_a,rho_b,mu + + + double precision :: rho_a_2,rho_b_2 + double precision :: z0,z1,z2,z3,z4,z6,z8,z16,z24,z96,z12 + double precision :: ex_a,ex_b + + double precision :: f12,f13,f14,f32,f23,f43,f16 + double precision :: ckf + double precision :: a, akf,a2, a3 + + z0 = 0.D0 + z1 = 1.D0 + z2 = 2.D0 + z3 = 3.D0 + z4 = 4.D0 + z6 = 6.D0 + z8 = 8.D0 + z12 = 12.D0 + z16 = 16.D0 + z24 = 24.D0 + z96 = 96.D0 + f12 = 0.5d0 + f13 = 0.3333333333333333d0 + f14 = 0.25d0 + f32 = 1.5d0 + f23 = 0.6666666666666666d0 + f43 = 1.3333333333333333d0 + f16 = 0.16666666666666666d0 + ckf = 3.0936677262801355d0 + +!Density and kF + rho_a_2=rho_a*2.D0 + akf = ckf*(rho_a_2**f13) + a = mu/(z2*akf) + a2 = a*a + a3 = a2*a + +!Test on the value of a + +!Limit for small a (expansion not so important as for large a) + if (a.lt.1.d-9) then + ex_a = -z3/z8*rho_a_2*(z24*rho_a_2/pi)**f13 + vx_a = - ((z3/pi)*rho_a_2)**f13 + +!Intermediate values of a + elseif (a.le.100d0) then + ex_a = - (rho_a_2*(z24*rho_a_2/pi)**f13) * (z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)*dexp(-f14/a2)-z3*a+z4*a3)) + vx_a = -(z3*rho_a_2/pi)**f13 + z2*a*mu/pi*(dexp(-f14/a2)-z1)+mu/sqpi * derf(f12/a) + + +!Expansion for large a + elseif (a.lt.1.d+9) then + ex_a = -(rho_a_2*(z24*rho_a_2/pi)**f13) * z1/(z96*a2) + vx_a = -pi*rho_a_2/(z2*mu*mu) + +!Limit for large a + else + ex_a = 0.d0 + vx_a = 0.d0 + end if + +!Density and kF + rho_b_2= rho_b * 2.d0 + akf = ckf*(rho_b_2**f13) + a = mu/(z2*akf) + a2 = a*a + a3 = a2*a + +!Test on the value of a + +!Limit for small a (expansion not so important as for large a) + if (a.lt.1.d-9) then + ex_b = -z3/z8*rho_b_2*(z24*rho_b_2/pi)**f13 + vx_b = - ((z3/pi)*rho_b_2)**f13 + +!Intermediate values of a + elseif (a.le.100d0) then + ex_b = - (rho_b_2*(z24*rho_b_2/pi)**f13)*(z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)*dexp(-f14/a2)-z3*a+z4*a3)) + vx_b = -(z3*rho_b_2/pi)**f13+ z2*a*mu/pi*(dexp(-f14/a2)-z1)+mu/sqpi* derf(f12/a) + +!Expansion for large a + elseif (a.lt.1.d+9) then + ex_b = - (rho_b_2*(z24*rho_b_2/pi)**f13) *z1/(z96*a2) + vx_b = - pi*rho_b_2/(z2*mu*mu) + +!Limit for large a + else + ex_b = z0 + vx_b = 0.d0 + end if + + ex = (ex_a+ex_b) * 0.5d0 +end + + +subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec) + implicit none + include 'constants.include.F' + double precision, intent(out) :: ec + double precision, intent(in) :: mu,rho_a,rho_b + +! Double precision numbers + + double precision :: rsfac,rho,rs,rhoa,rhob,z + double precision :: eccoul, ecd, ecz, ecdd, eczd + double precision :: eclr + rsfac = (3.0d0/(4.0d0*pi))**c_1_3 + + ec = 0.d0 +! Test on density + rho = rho_a + rho_b + if (dabs(rho).ge.1.d-12) then + + rs=rsfac/(rho**c_1_3) + rhoa=max(rho_a,1.0d-15) + rhob=max(rho_b,1.0d-15) + z=(rhoa-rhob)/(rhoa+rhob) + + call ecPW(rs,z,eccoul,ecd,ecz,ecdd,eczd) + call ecorrlr(rs,z,mu,eclr) + ec=(eccoul-eclr)*rho + + endif + +end + +!------------------------------------------- + function berf(a) +!------------------------------------------- +! Second-order exchange gradient expansion coefficient for erf +! interaction +! a = mu/(2*kF) +! +! Author : J. Toulouse +! Date : 10-03-04 +!------------------------------------------- + implicit none + include 'constants.include.F' + + double precision a + double precision eta,fak,berf,berf_dexp + +! function + double precision derf + + eta=19.0d0 + fak=2.540118935556d0*dexp(-eta*a*a) + + if(a .lt. 0.075d0) then +! expansion for small mu to avoid numerical problems +! denominator becomes zero for a approximately 0.4845801308 +! (and for one negative and two complex values of a) + berf = (-7d0+72.d0*a*a)/(27.d0*(-3d0-24.d0*a*a+32.d0*a**4+8d0*dsqrt(pi)*a)) + + else if(a .gt. 50.d0) then + berf = 1.d0/(72.d0*a*a)-1.d0/(17280.d0*a**4)- 23.d0/(358400.d0*a**6) + + else + + +! Code generated by Mathematica + berf_dexp=dexp(2.5d-1/a**2) + berf = (1.851851851851851851851852d-2*(-1.d0 + 1.44d2*a**4*(-1.d0 & + + berf_dexp) - 2.d0*a**2*(1.1d1 + 7.d0*berf_dexp & + )))/(a**2*(3.2d1*a**4*(-1.d0 + berf_dexp) - 3.d0*berf_dexp & + + 1.417963080724412821838534d1*a*derf(5.d-1/a)*berf_dexp & + - 8.d0*a**2*(-2.d0 + 3.d0*berf_dexp))) + + end if + + berf=berf*fak + + return + end + +!------------------------------------------- + function dberfda(a) +!------------------------------------------- +! Derivative of second-order exchange gradient +! expansion coefficient for erf interaction +! a = mu/(2*kF) +! +! Author : J. Toulouse +! Date : 10-03-04 +!------------------------------------------- + implicit none + include 'constants.include.F' + + double precision a + double precision eta,fak,dfakda,berf,dberfda,berf_dexp + double precision t1,t2,tdexp,t3,t4,t5 + + eta=19.0d0 + fak=2.540118935556d0*dexp(-eta*a*a) + dfakda=-2.0d0*eta*a*fak + + if(a .lt. 0.075d0) then +! expansion for small mu to avoid numerical problems +! denominator becomes zero for a approximately 0.4845801308 +! (and for one negative and two complex values of a) + berf = (-7d0+72.d0*a*a)/(27.d0*(-3d0-24.d0*a*a+32.d0*a**4+8d0*dsqrt(pi)*a)) + dberfda = (8d0*(-96.d0*a + 112.d0*a**3 - 576.d0*a**5 & + + 7d0*dsqrt(pi) + 72.d0*a**2*dsqrt(pi)))/ & + (27.d0*(3d0 + 24.d0*a**2 - 32.d0*a**4 - 8d0*a*dsqrt(pi))**2) + + else if(a .gt. 50.d0) then + berf = 1.d0/(72.d0*a*a)-1.d0/(17280.d0*a**4)- 23.d0/(358400.d0*a**6) + dberfda = - 1.d0/(36.d0*a**3) + 1.d0/(4320.d0*a**5)+ 69.d0/(179200.d0*a**7) + + + else + +! Code generated by Mathematica + berf_dexp=dexp(2.5d-1/a**2) + + berf = (1.851851851851851851851852d-2*(-1.d0 + 1.44d2*a**4*(-1.d0 + berf_dexp) - 2.d0*a**2*(1.1d1 + 7.d0*berf_dexp )))/(a**2*(3.2d1*a**4*(-1.d0 + berf_dexp) - 3.d0*berf_dexp + 1.417963080724412821838534d1*a*derf(5.d-1/a)*berf_dexp - 8.d0*a**2*(-2.d0 + 3.d0*berf_dexp))) + + tdexp=dexp(2.5d-1/a**2) + t1 = (1.851851851851851851851852d-2*(5.76d2*a**3*(-1.d0 + tdexp ) + (7.d0*tdexp)/a - 7.2d1*a*tdexp - 4.d0*a*(1.1d1 + 7.d0*tdexp)))/(a**2*(3.2d1*a**4*(-1.d0 + tdexp) - 3.d0*tdexp + 1.417963080724412821838534d1*a*derf(5.d-1/a)*tdexp - 8.d0*a**2*(-2.d0 + 3.d0*tdexp))) + t2 = -1.851851851851851851851852d-2/a**2 + t3 = -8.d0/a + 1.28d2*a**3*(-1.d0 + tdexp) + (1.5d0*tdexp)/a**3 + (1.2d1*tdexp)/a - 1.6d1*a* tdexp + 1.417963080724412821838534d1*derf(5.d-1/a)*tdexp - (7.08981540362206410919267d0*derf(5.d-1/a)*tdexp)/a**2 - 1.6d1*a*(-2.d0 + 3.d0*tdexp) + t4 = (-1.d0 + 1.44d2*a**4*(-1.d0 + tdexp) - 2.d0*a**2*(1.1d1 + 7.d0*tdexp))/(3.2d1*a**4*(-1.d0 + tdexp) - 3.d0*tdexp + 1.417963080724412821838534d1*a*derf(5.d-1/a)*tdexp - 8.d0*a**2*(-2.d0 + 3.d0*tdexp))**2 + t5 = (-3.703703703703703703703704d-2*(-1.d0 + 1.44d2*a**4*(-1.d0 + tdexp) - 2.d0*a**2*(1.1d1 + 7.d0*tdexp )))/(a**3*(3.2d1*a**4*(-1.d0 + tdexp) - 3.d0*tdexp+ 1.417963080724412821838534d1*a*derf(5.d-1/a)*tdexp- 8.d0*a**2*(-2.d0 + 3.d0*tdexp))) + dberfda = t1 + t2*t3*t4 + t5 + + end if + + dberfda=dberfda*fak+berf*dfakda + + return + end + + +subroutine ecorrlr(rs,z,mu,eclr) + !cc Hartree atomic units used + !cc for given density parameter rs, spin polarization z + !cc and cutoff parameter mu + !cc gives the correlation energy of the LR gas + !cc => eclr + implicit none + double precision rs,z,mu,eclr,ec,ecd,ecz + double precision pi,alpha,cf,phi + double precision g0f,dpol,d2anti,d3anti,Qrpa + double precision coe2,coe3,coe4,coe5 + double precision a1,a2,a3,a4,b0 + double precision q1a,q2a,q3a,t1a,t2a,t3a,adib + !SCD + double precision ecdd,eczd + !SCF + pi=dacos(-1.d0) + alpha=(4.d0/9.d0/pi)**(1.d0/3.d0) + cf=1.d0/alpha + + phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0 + !c parameters from the fit + adib = 0.784949d0 + q1a = -0.388d0 + q2a = 0.676d0 + q3a = 0.547d0 + t1a = -4.95d0 + t2a = 1.d0 + t3a = 0.31d0 + + b0=adib*rs + + d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2 + d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3 + + coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0) + + coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3) + + if(abs(z).eq.1.d0) then + + coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2) + coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs) + + else + + coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2* & + dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+ & + (1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0) & + +(1.-z)**(8.d0/3.d0))/rs**2) + + coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* & + d3anti) + end if + + ! call ecPW(rs,z,ec,ecd,ecz) + !SCD + call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd) + !SCF + + a1=4.d0*b0**6*coe3+b0**8*coe5 + a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec + a3=b0**8*coe3 + a4=b0**6*(b0**2*coe2+4.d0*ec) + + if(mu*sqrt(rs)/phi.lt.0.d0)then + print*,'phi',phi + print*,'mu ',mu + print*,'rs ',rs + stop -1 + endif + eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ & + a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4) + + return +end + +subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd) +!SCF +!cc Hartree atomic units used +!cc for given density parameter rs, spin polarization z +!cc and cutoff mu it gives the correlation LSD potential for LR interaction +!cc => vclrup (spin-up electrons), vclrdown (spin-down electrons) + implicit none + double precision rs,z,mu,eclr,eclrrs,eclrz,vclrup,vclrdown + double precision ec,ecd,ecz + double precision pi,alpha,cf,phi + double precision g0f,dpol,d2anti,d3anti,Qrpa + double precision g0d,dpold,d2antid,d3antid,Qrpad,x + double precision coe2,coe3,coe4,coe5 + double precision coe2rs,coe3rs,coe4rs,coe5rs + double precision coe2z,coe3z,coe4z,coe5z + double precision a1,a2,a3,a4,a5,b0,a1rs,a2rs,a3rs,a4rs,a5rs,b0rs,a1z,a2z,a3z,a4z,a5z,b0z + double precision q1a,q2a,q3a,t1a,t2a,t3a,adib +!SCD + double precision coe2rsd,coe3rsd,coe4rsd,coe5rsd,f23 + double precision coe2zd,coe3zd,coe4zd,coe5zd + double precision g0dd,dpoldd,d2antidd,d3antidd + double precision a1rsd,a2rsd,a3rsd,a4rsd,a5rsd,a1zd,a2zd,a3zd,a4zd,a5zd + double precision ecdd,eczd,eclrrsd,vclrupd,vclrdownd + double precision u,du,ddu,v,dv,ddv,Qrpadd,eclrzd +!SCF + double precision sqrt2pi + pi=dacos(-1.d0) + alpha=(4.d0/9.d0/pi)**(1.d0/3.d0) + cf=1.d0/alpha +! sqrt2pi=sqrt(2.d0*pi) + sqrt2pi=2.5066282746310002d0 + + phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0 +!c parameters from the fit + adib = 0.784949d0 + q1a = -0.388d0 + q2a = 0.676d0 + q3a = 0.547d0 + t1a = -4.95d0 + t2a = 1.d0 + t3a = 0.31d0 +!SCD + f23 = 2.d0/3.d0 +!SCF + + b0=adib*rs + + d2anti=(q1a+q2a*rs)*exp(-q3a*rs)/rs + d3anti=(t1a+t2a*rs)*exp(-t3a*rs)/rs**2 + + d2antid=-((q1a + q1a*q3a*rs + q2a*q3a*rs**2)/rs**2)*exp(-q3a*rs) + d3antid=-((rs*t2a*(1d0 + rs*t3a) + t1a*(2d0 + rs*t3a))/rs**3)*exp(-rs*t3a) + +!SCD + d2antidd = exp(-q3a*rs)/rs**3*( & + q3a**2*q1a*rs**2+q2a*q3a**2*rs**3 & + +2.d0*q3a*q1a*rs+2.d0*q1a) + d3antidd = exp(-t3a*rs)/rs**4* & + (2.d0*t3a*t2a*rs**2 + 2.d0*t2a*rs & + + t1a*t3a**2*rs**2 + t2a*t3a**2*rs**3 & + + 4.d0*t1a*t3a*rs + 6.d0*t1a) +!SCF + coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0) + coe2rs=-3.d0/8.d0/rs**3*(1.d0-z**2)*g0d(rs)+ & + 9.d0/8.d0/rs**4*(1.d0-z**2)*(g0f(rs)-0.5d0) + coe2z=-3.d0/8.d0/rs**3*(-2.d0*z)*(g0f(rs)-0.5d0) +!SCD + coe2rsd=(1.d0-z**2)*(9.d0/4.d0/rs**4*g0d(rs) & + -3.d0/8.d0/rs**3*g0dd(rs) & + -9.d0/2.d0/rs**5*(g0f(rs)-0.5d0)) +! coe2zd=3.d0/4.d0/rs**3*(g0f(rs)-0.5d0) + coe2zd=0.d0 +!SCF + + coe3=-(1.d0-z**2)*g0f(rs)/(sqrt2pi*rs**3) + coe3rs=-(1.d0-z**2)*g0d(rs)/(sqrt2pi*rs**3)+ & + 3.d0*(1.d0-z**2)*g0f(rs)/(sqrt2pi*rs**4) + coe3z=2.d0*z*g0f(rs)/(sqrt2pi*rs**3) +!SCD + coe3rsd=(1.d0-z**2)/(sqrt2pi*rs**5) & + *(6.d0*rs*g0d(rs)-12.d0*g0f(rs) & + - g0dd(rs)*rs**2) +! coe3zd=2.d0*g0f(rs)/(sqrt2pi*rs**3) + coe3zd=0.d0 +!SCF + + if(abs(z).eq.1.d0) then + + coe4=-9.d0/64.d0/rs**3*(dpol(rs) & + -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2) + coe4rs=-3.d0/rs*coe4-9.d0/64.d0/rs**3*(dpold(rs) & + +2.d0*cf**2*2d0**(5.d0/3.d0)/5.d0/rs**3) + coe4z=-9.d0/64.d0/rs**3*(dpol(rs)-rs/6.d0*dpold(rs)-2.d0*d2anti & + -4.d0/15.d0/rs**2*cf**2*2.d0**(5.d0/3.d0))*z + coe5=-9.d0/40.d0/(sqrt2pi*rs**3)*dpol(rs) + coe5rs=-3.d0/rs*coe5-9.d0/40.d0/(sqrt2pi*rs**3)*dpold(rs) + coe5z=-9.d0/40.d0/(sqrt2pi*rs**3)*(dpol(rs)-rs/6.d0* & + dpold(rs)-2.d0*d3anti)*z +!SCD + coe4rsd = -9.d0/64.d0/rs**7*(12.d0*dpol(rs)*rs**2 & + -12.d0*cf**2*2d0**(f23) & + -6.d0*dpold(rs)*rs**3 & + +dpoldd(rs)*rs**4) + coe4zd = 0.d0 + + coe5rsd = -9.d0/40.d0/sqrt(2.d0/pi)/rs**5* & + (12.d0*dpol(rs)-6.d0*rs*dpold(rs) & + +rs**2*dpoldd(rs)) + coe5zd = 0.d0 +!SCF + + else + + coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2* & + dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+ & + (1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0) & + +(1.-z)**(8.d0/3.d0))/rs**2) + coe4rs=-3.d0/rs*coe4-9.d0/64.d0/rs**3*( & + ((1.d0+z)/2.d0)**(5.d0/3.d0)*dpold(rs*(2d0/(1.d0+z))** & + (1.d0/3.d0))+((1.d0-z)/2.d0)**(5.d0/3.d0)* & + dpold(rs*(2d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* & + d2antid+cf**2/5.d0*((1.d0+z)**(8.d0/3.d0) & + +(1.d0-z)**(8.d0/3.d0))/rs**3) + coe4z=-9.d0/64.d0/rs**3*(1.d0/2.d0*(1.d0+z)* & + dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))-1.d0/2.d0*(1.d0-z)* & + dpol(rs*(2d0/(1.d0-z))**(1.d0/3.d0))-rs/6.d0* & + ((1.d0+z)/2.d0)**(2.d0/3.d0)*dpold(rs*(2d0/(1.d0+z)) & + **(1.d0/3.d0))+rs/6.d0*((1.d0-z)/2.d0)**(2.d0/3.d0) & + *dpold(rs*(2d0/(1.d0-z))**(1.d0/3.d0))-2.d0*z*d2anti- & + 4.d0/15.d0/rs**2*cf**2*((1.d0+z)**(5.d0/3.d0)- & + (1.d0-z)**(5.d0/3.d0))) + + coe5=-9.d0/40.d0/(sqrt2pi*rs**3)*(((1.d0+z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 & + *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* & + d3anti) + coe5rs=-3.d0/rs*coe5-9.d0/(40.d0*sqrt2pi*rs**3)*( & + ((1.d0+z)/2.d0)**(5.d0/3.d0)*dpold(rs*(2d0/(1.d0+z))** & + (1.d0/3.d0))+((1.d0-z)/2.d0)**(5.d0/3.d0)* & + dpold(rs*(2d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* & + d3antid) + coe5z=-9.d0/40.d0/(sqrt2pi*rs**3)*(1.d0/2.d0*(1.d0+z)* & + dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))-1.d0/2.d0*(1.d0-z)* & + dpol(rs*(2d0/(1.d0-z))**(1.d0/3.d0))-rs/6.d0* & + ((1.d0+z)/2.d0)**(2.d0/3.d0)*dpold(rs*(2d0/(1.d0+z)) & + **(1.d0/3.d0))+rs/6.d0*((1.d0-z)/2.d0)**(2.d0/3.d0) & + *dpold(rs*(2d0/(1.d0-z))**(1.d0/3.d0))-2.d0*z*d3anti) +!SCD +! coe4rsd=+3.d0/rs**2*coe4-3.d0/rs*coe4rs+27.d0/64.d0/rs**4*( +! S ((1.d0+z)/2.d0)**(5.d0/3.d0)*dpold(rs*(2/(1.d0+z))** +! S (1.d0/3.d0))+((1.d0-z)/2.d0)**(5.d0/3.d0)* +! S dpold(rs*(2/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* +! S d2antid+cf**2/5.d0*((1.d0+z)**(8.d0/3.d0) +! S +(1.d0-z)**(8.d0/3.d0))/rs**3)-9.d0/64.d0/rs**3*( +! S ((1.d0+z)/2.d0)**(4.d0/3.d0)*dpoldd(rs*(2/(1.d0+z))** +! S (1.d0/3.d0))+((1.d0-z)/2.d0)**(4.d0/3.d0)* +! S dpoldd(rs*(2/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* +! S d2antidd-3.d0*cf**2/5.d0*((1.d0+z)**(8.d0/3.d0) +! S +(1.d0-z)**(8.d0/3.d0))/rs**4) +! Case where z=0 + coe4rsd = -3.d0*coe4rs/rs + 3.d0*coe4/rs**2 & + + 27.d0/64.d0/rs**4*(2d0**(-2.d0/3.d0)* & + dpold(2d0**(1.d0/3.d0)*rs)+d2antid & + + 2.d0/5.d0/rs**3*cf**2) & + -9.d0/64.d0/rs**3*(2d0**(-1.d0/3.d0) & + * dpoldd(2d0**(1.d0/3.d0)*rs) & + +d2antidd - 6.d0/5.d0*cf**2/rs**4) + coe4zd = 0.d0 + +! coe5rsd = 3.d0/rs**2*coe5-3.d0/rs*coe5rs +! > +27.d0/40.d0/(sqrt2pi*rs**4)*( +! $ ((1.d0+z)/2.d0)**(5.d0/3.d0)*dpold(rs*(2/(1.d0+z))** +! $ (1.d0/3.d0))+((1.d0-z)/2.d0)**(5.d0/3.d0)* +! $ dpold(rs*(2/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* +! $ d3antid)-9.d0/40.d0/(sqrt2pi*rs**3)*( +! $ ((1.d0+z)/2.d0)**(4.d0/3.d0)*dpoldd(rs*(2/(1.d0+z))** +! $ (1.d0/3.d0))+((1.d0-z)/2.d0)**(4.d0/3.d0)* +! $ dpoldd(rs*(2/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* +! $ d3antidd) +! Case were z=0 + coe5rsd = -3.d0*coe5rs/rs + 3.d0*coe5/rs**2 & + +27.d0/(40.d0*sqrt2pi*rs**4)* & + (2d0**(-2.d0/3.d0)*dpold(2d0**(1.d0/3.d0)*rs)+d3antid) & + -9.d0/(40.d0*sqrt2pi*rs**3)*(2d0**(-1.d0/3.d0)* & + dpoldd(2d0**(1.d0/3.d0)*rs)+d3antidd) + coe5zd = 0.d0 +!SCF + + end if + +! call ecPW(rs,z,ec,ecd,ecz) +!SCD + call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd) +!SCF + + a1=4.d0*b0**6*coe3+b0**8*coe5 + a1rs=24.d0*adib*b0**5*coe3+4.d0*b0**6*coe3rs+8.d0*adib*b0**7* coe5+b0**8*coe5rs + a1z=4.d0*b0**6*coe3z+b0**8*coe5z + + a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec + a2rs=24.d0*adib*b0**5*coe2+4.d0*b0**6*coe2rs+8.d0*adib*b0**7* & + coe4+b0**8*coe4rs+24.d0*adib*b0**3*ec+6.d0*b0**4*ecd + a2z=4.d0*b0**6*coe2z+b0**8*coe4z+6.d0*b0**4*ecz + + a3=b0**8*coe3 + a3rs=8.d0*adib*b0**7*coe3+b0**8*coe3rs + a3z=b0**8*coe3z + + a4=b0**6*(b0**2*coe2+4.d0*ec) + a4rs=8.d0*adib*b0**7*coe2+b0**8*coe2rs+24.d0*adib*b0**5*ec+ & + 4.d0*b0**6*ecd + a4z=b0**6*(b0**2*coe2z+4.d0*ecz) + + a5=b0**8*ec + a5rs=8.d0*adib*b0**7*ec+b0**8*ecd + a5z=b0**8*ecz +!SCD + a1rsd = 120.d0*adib**2*b0**4*coe3 + 48.d0*adib*b0**5*coe3rs & + + 4.d0*b0**6*coe3rsd + 56.d0*adib**2*b0**6*coe5 & + + 16.d0*adib*b0**7*coe5rs + b0**8*coe5rsd +! a1zd = 4.d0*b0**6*coe3zd+b0**8*coe5zd + a1zd = 0.d0 +! + a2rsd = 120.d0*adib**2*b0**4*coe2 + 48.d0*adib*b0**5*coe2rs & + + 4.d0*b0**6*coe2rsd + 56.d0*b0**6*adib**2*coe4 & + + 16.d0*b0**7*adib*coe4rs + b0**8*coe4rsd & + + 72.d0*b0**2*adib**2*ec + 48.d0*b0**3*adib*ecd & + + 6.d0*b0**4*ecdd +! a2zd = 4.d0*b0**6*coe2zd+b0**8*coe4zd+6.d0*b0**4*eczd + a2zd = 0.d0 +! + a3rsd = 56.d0*adib**2*b0**6*coe3 + 16.d0*adib*b0**7*coe3rs & + + b0**8*coe3rsd +! a3zd = b0**8*coe3zd + a3zd = 0.d0 +! + a4rsd = 56.d0*adib**2*b0**6*coe2 + 16.d0*adib*b0**7*coe2rs & + + b0**8*coe2rsd + 120.d0*adib**2*b0**4*ec & + + 48.d0*adib*b0**5*ecd + 4.d0*b0**6*ecdd +! a4zd = b0**6*(b0**2*coe2zd+4.d0*eczd) + a4zd = 0.d0 +! + a5rsd = 56.d0*adib**2*b0**6*ec + 16.d0*adib*b0**7*ecd & + + b0**8*ecdd +! a5zd=b0**8*eczd + a5zd= 0.d0 +!SCF + + x=mu*sqrt(rs)/phi + + eclr=(phi**3*Qrpa(x)+a1*mu**3+a2*mu**4+a3*mu**5+ & + a4*mu**6+a5*mu**8)/((1.d0+b0**2*mu**2)**4) + + eclrrs=-4.d0/(1.d0+b0**2*mu**2)*2.d0*adib*b0*mu**2*eclr+ & + 1.d0/((1.d0+b0**2*mu**2)**4)*(phi**2*mu/(2.d0*sqrt(rs)) & + *Qrpad(x)+ & + a1rs*mu**3+a2rs*mu**4+a3rs*mu**5+a4rs*mu**6+a5rs*mu**8) +!SCD +! u= +! > (phi**2*mu/(2.d0*sqrt(rs)) +! > *Qrpad(x)+ +! > a1rs*mu**3+a2rs*mu**4+a3rs*mu**5+a4rs*mu**6+a5rs*mu**8) +! du= +! > (-phi**2*mu/(4.d0*rs**(3.d0/2.d0))*Qrpad(x) +! > +mu**2*phi/(4.d0*rs)*Qrpadd(x)*+ +! > a1rsd*mu**3+a2rsd*mu**4+a3rsd*mu**5+a4rsd*mu**6+a5rsd*mu**8) +! v = (1.d0+b0**2*mu**2)**4 +! dv= 8.d0*(1.d0+(b0*mu)**2)**3*b0*adib*mu**2 +! eclrrsd= -8.d0*adib*b0*mu**2*eclrrs/(1.d0+b0**2*mu**2) +! > -8.d0*(adib*mu)**2/(1.d0+b0**2*mu**2)*eclr +! > +16.d0*(adib*mu)**4*rs**2/((1.d0+(b0*mu)**2))**2*eclr +! > +du/v-u*dv/v**2 + u = (phi**3*Qrpa(x)+a1*mu**3+a2*mu**4+a3*mu**5+a4*mu**6+a5*mu**8) + du = (phi**2*mu/(2.d0*sqrt(rs))*Qrpad(x)+a1rs*mu**3+a2rs*mu**4 & + +a3rs*mu**5+a4rs*mu**6+a5rs*mu**8) + ddu = - phi**2*mu/(4.d0*rs**(3.d0/2.d0))*Qrpad(x) & + + phi*mu**2/(4.d0*rs)*Qrpadd(x)+a1rsd*mu**3+a2rsd*mu**4 & + + a3rsd*mu**5+a4rsd*mu**6+a5rsd*mu**8 + v = ((1.d0+b0**2*mu**2)**4) + dv = 8.d0*(1.d0+b0**2*mu**2)**3*(adib**2*mu**2*rs) + ddv = 48.d0*(1.d0+b0**2*mu**2)**2*(adib**2*mu**2*rs)**2 & + + 8.d0*(1.d0+b0**2*mu**2)**3*(adib**2*mu**2) +! eclrrsd = ddu/v - du*dv/v**2 - dv/v*eclrrs +! > - eclr*(ddv/v - (dv/v)**2) + eclrrsd = ddu/v - 2.d0*du*dv/v**2 - u*ddv/v**2 & + + 2.d0*u*dv**2/v**3 + +!SCF + + + if(z.eq.1.d0) then + vclrup=eclr-rs/3.d0*eclrrs + vclrdown=0.d0 +!SCD + vclrupd = eclrrs-1.d0/3.d0*eclrrs -rs/3.d0*eclrrsd + vclrdownd = 0.d0 +!SCF + elseif(z.eq.-1.d0) then + vclrup=0.d0 + vclrdown=eclr-rs/3.d0*eclrrs +!SCD + vclrupd = 0.d0 + vclrdownd = eclrrs-1.d0/3.d0*eclrrs & + -rs/3.d0*eclrrsd +!SCF + else + + eclrz=(phi**2*((1.d0+z)**(-1.d0/3.d0)-(1.d0-z)**(-1.d0/3.d0)) & + *Qrpa(x)-phi*Qrpad(x)*mu*sqrt(rs)*((1.d0+z)**(-1.d0/3.d0) & + -(1.d0-z)**(-1.d0/3.d0))/3.d0+ & + a1z*mu**3+a2z*mu**4+a3z*mu**5+ & + a4z*mu**6+a5z*mu**8)/((1.d0+b0**2*mu**2)**4) +!SCD + eclrzd=0.d0 +!CSF + + vclrup=eclr-rs/3.d0*eclrrs-(z-1.d0)*eclrz + vclrdown=eclr-rs/3.d0*eclrrs-(z+1.d0)*eclrz +!SCD + vclrupd = 2.d0/3.d0*eclrrs - rs/3.d0*eclrrsd + vclrdownd = 2.d0/3.d0*eclrrs - rs/3.d0*eclrrsd +!SCF + end if + return + end + + + double precision function g0f(x) +!cc on-top pair-distribution function +!cc Gori-Giorgi and Perdew, PRB 64, 155102 (2001) +!cc x -> rs + implicit none + double precision C0f,D0f,E0f,F0f,x + C0f = 0.0819306d0 + D0f = 0.752411d0 + E0f = -0.0127713d0 + F0f = 0.00185898d0 + g0f=(1.d0-(0.7317d0-D0f)*x+C0f*x**2+E0f*x**3+ & + F0f*x**4)*exp(-abs(D0f)*x)/2.d0 + return + end + + double precision function g0d(rs) +!cc derivative of on-top pair-distribution function +!cc Gori-Giorgi and Perdew, PRB 64, 155102 (2001) + implicit none + double precision Bg0,Cg0,Dg0,Eg0,Fg0,rs,expsum + Cg0 = 0.0819306d0 + Fg0 = 0.752411d0 + Dg0 = -0.0127713d0 + Eg0 = 0.00185898d0 + Bg0 =0.7317d0-Fg0 + expsum=exp(-Fg0*rs) + g0d=(-Bg0+2d0*Cg0*rs+3d0*Dg0*rs**2+4d0*Eg0*rs**3)/2.d0 & + *expsum & + - (Fg0*(1d0 - Bg0*rs + Cg0*rs**2 + Dg0*rs**3 + Eg0*rs**4))/ & + 2.d0*expsum + return + end +!SCD + double precision function g0dd(rs) +!cc derivative of g0d + implicit none + double precision Bg0,Cg0,Dg0,Eg0,Fg0,rs,expsum + Cg0 = 0.0819306d0 + Fg0 = 0.752411d0 + Dg0 = -0.0127713d0 + Eg0 = 0.00185898d0 + Bg0 = 0.7317d0-Fg0 + expsum=exp(-Fg0*rs) + g0dd = (2.d0*Cg0+6.d0*Dg0*rs+12.d0*Eg0*rs**2)/2.d0* & + expsum & + - (-Bg0+2.d0*Cg0*rs+3.d0*Dg0*rs**2+4.d0*Eg0*rs**3)*Fg0* & + expsum & + + (1.d0-Bg0*rs+Cg0*rs**2+Dg0*rs**3+Eg0*rs**4)*Fg0**2* & + expsum/(2.d0) + return + end +!SCF + + double precision function dpol(rs) + implicit none + double precision cf,pi,rs,p2p,p3p + pi=dacos(-1.d0) + cf=(9.d0*pi/4.d0)**(1.d0/3.d0) + p2p = 0.04d0 + p3p = 0.4319d0 + dpol=2.d0**(5.d0/3.d0)/5.d0*cf**2/rs**2*(1.d0+(p3p-0.454555d0)*rs) & + /(1.d0+p3p*rs+p2p*rs**2) + return + end + + double precision function dpold(rs) + implicit none + double precision cf,pi,rs,p2p,p3p + pi=dacos(-1.d0) + cf=(9.d0*pi/4.d0)**(1.d0/3.d0) + p2p = 0.04d0 + p3p = 0.4319d0 + dpold=2.d0**(5.d0/3.d0)/5.d0*cf**2* & + (-2.d0 + (0.454555d0 - 4.d0*p3p)*rs + & + (-4.d0*p2p + & + (0.90911d0 - 2.d0*p3p)*p3p)*rs**2 & + + p2p*(1.363665d0 - 3.d0*p3p)* & + rs**3)/ & + (rs**3*(1.d0 + p3p*rs + p2p*rs**2)**2) + return + end + +!SCD + double precision function dpoldd(rs) + implicit none + double precision cf,pi,rs,p2p,p3p,p4p + pi=dacos(-1.d0) + cf=(9.d0*pi/4.d0)**(1.d0/3.d0) + p2p = 0.04d0 + p3p = 0.4319d0 + p4p = 0.454555d0 + dpoldd = 4.d0/5.d0*2d0**(2.d0/3.d0)*cf**2*( & + 9.d0*p2p*rs**2 + 8.d0*p3p**2*rs**4*p2p & + + 6.d0*p3p*rs**5*p2p**2 - 3.d0*rs**3*p4p*p3p**2 & + - 6.d0*rs**5*p4p*p2p**2 - 3.d0*rs**2*p3p*p4p & + - 3.d0*rs**3*p2p*p4p + 10.d0*p2p**2*rs**4 & + + 9.d0*p3p*rs + 9.d0*p3p**2*rs**2 + 3.d0 & + + 3.d0*p3p**3*rs**3 - 8.d0*rs**4*p2p*p3p*p4p & + + 18.d0*p3p*p2p*rs**3 - rs*p4p)/ & + (rs**4*(1.d0+p3p*rs+p2p*rs**2)**3) + return + end +!SCF + double precision function Qrpa(x) + implicit none + double precision pi,a2,b2,c2,d2,x,Acoul + pi=dacos(-1.d0) + Acoul=2.d0*(log(2.d0)-1.d0)/pi**2 + a2 = 5.84605d0 + c2 = 3.91744d0 + d2 = 3.44851d0 + b2=d2-3.d0/(2.d0*pi*Acoul)*(4.d0/(9.d0*pi))**(1.d0/3.d0) + !if(((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2)).le.0.d0)then + ! print*,(1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2) + ! print*,(1.d0+a2*x+b2*x**2+c2*x**3),(1.d0+a2*x+d2*x**2) + ! print*,x + ! pause + !endif + !Qrpa=Acoul*log(dabs((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2))) + Qrpa=Acoul*log((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2)) + return + end + + double precision function Qrpad(x) + implicit none + double precision pi,a2,b2,c2,d2,x,Acoul + pi=dacos(-1.d0) + Acoul=2.d0*(log(2.d0)-1.d0)/pi**2 + a2 = 5.84605d0 + c2 = 3.91744d0 + d2 = 3.44851d0 + b2=d2-3.d0/(2.d0*pi*Acoul)*(4.d0/(9.d0*pi))**(1.d0/3.d0) + Qrpad=Acoul*((x*(b2*(2.d0 + a2*x) + & + c2*x*(3.d0 + 2.d0*a2*x) + & + d2*(-2.d0 - a2*x + c2*x**3)))/ & + ((1.d0 + a2*x + d2*x**2)* & + (1.d0 + a2*x + b2*x**2 + c2*x**3))) + return + end +!SCD + double precision function Qrpadd(x) + implicit none + double precision pi,a2,b2,c2,d2,x,Acoul + double precision uQ,duQ,dduQ,vQ,dvQ,ddvQ + pi=dacos(-1.d0) + Acoul=2.d0*(log(2.d0)-1.d0)/pi**2 + a2 = 5.84605d0 + c2 = 3.91744d0 + d2 = 3.44851d0 + b2=d2-3.d0/(2.d0*pi*Acoul)*(4.d0/(9.d0*pi))**(1.d0/3.d0) + uQ = 1.d0 + a2*x + b2*x**2 + c2*x**3 + duQ = a2 + 2.d0*b2*x + 3.d0*c2*x**2 + dduQ= 2.d0*b2 + 6.d0*c2*x + vQ = 1.d0 + a2*x + d2*x**2 + dvQ = a2 + 2.d0*d2*x + ddvQ= 2.d0*d2 + Qrpadd = Acoul*(dduQ/uQ - (duQ/uQ)**2 -ddvQ/vQ +(dvQ/vQ)**2) + return + end +!SCF + +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +! correlation energy and its derivative w.r.t. rs and z at mu=infinity +! Perdew & Wang PRB 45, 13244 (1992) +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +! subroutine ecPW(x,y,ec,ecd,ecz) +!SCD + subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd) +!SCF +! in Hartree; ec=ec(rs,zeta) +! x -> rs; y -> zeta +!cc ecd is d/drs ec +!cc ecz is d/dz ec + implicit none + double precision pi,f02,ff,x,y,ec,ecd,ec0,ec0d,ec1,ec1d,aaa,G,Gd,alfac,alfacd,ecz +!SCD + double precision alfacdd,ec0dd,ecdd,ec1dd,Gdd,eczd +!SCF + pi=dacos(-1.d0) + + f02=4.d0/(9.d0*(2.d0**(1.d0/3.d0)-1.d0)) + + ff=((1.d0+y)**(4.d0/3.d0)+(1.d0-y)**(4.d0/3.d0)- & + 2.d0)/(2.d0**(4.d0/3.d0)-2.d0) + + aaa=(1.d0-log(2.d0))/pi**2 + call GPW(x,aaa,0.21370d0,7.5957d0,3.5876d0, & + 1.6382d0,0.49294d0,G,Gd,Gdd) + ec0=G + ec0d=Gd + ec0dd=Gdd + + aaa=aaa/2.d0 + call GPW(x,aaa,0.20548d0,14.1189d0,6.1977d0, & + 3.3662d0,0.62517d0,G,Gd,Gdd) + ec1=G + ec1d=Gd + ec1dd=Gdd + call GPW(x,0.016887d0,0.11125d0,10.357d0,3.6231d0,0.88026d0,0.49671d0,G,Gd,Gdd) + alfac=-G + alfacd=-Gd + alfacdd=-Gdd + + ec=ec0+alfac*ff/f02*(1.d0-y**4)+(ec1-ec0)*ff*y**4 + ecd=ec0d+alfacd*ff/f02*(1.d0-y**4)+(ec1d-ec0d)* & + ff*y**4 + ecz=alfac*(-4.d0*y**3)*ff/f02+alfac*(1.d0-y**4)/f02* & + 4.d0/3.d0*((1.d0+y)**(1.d0/3.d0)-(1.d0-y)**(1.d0/3.d0))/ & + (2.d0**(4.d0/3.d0)-2.d0)+(ec1-ec0)*(4.d0*y**3*ff+ & + 4.d0/3.d0*((1.d0+y)**(1.d0/3.d0)-(1.d0-y)**(1.d0/3.d0))/ & + (2.d0**(4.d0/3.d0)-2.d0)*y**4) +!SCD + ecdd = ec0dd + alfacdd*ff/f02*(1.D0-y**4) + (ec1dd - ec0dd)*ff*y**4 + + eczd = 0.d0 +!SCF + + return + end + +! subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd) +!SCD + subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd) +!SCF +!cc Gd is d/drs G +!cc Gdd is d/drs Gd + implicit none + double precision G,Gd,Ac,alfa1,beta1,beta2,beta3,beta4,x +!SCD + double precision f32,f34,f12,f14,Gdd + double precision A,dA,ddA,B +!SCF + double precision sqrtx + sqrtx=sqrt(x) + G=-2.d0*Ac*(1.d0+alfa1*x)*dlog(1.d0+1.d0/(2.d0* & + Ac*(beta1*x**0.5d0+ & + beta2*x+beta3*x**1.5d0+beta4*x**2))) + Gd=(1.d0+alfa1*x)*(beta2+beta1/(2.d0*sqrtx)+3.d0*beta3* & + sqrtx/2.d0+2.d0*beta4*x)/((beta1*sqrtx+beta2*x+ & + beta3*x**(3.d0/2.d0)+beta4*x**2)**2*(1.d0+1.d0/ & + (2.d0*Ac*(beta1*sqrtx+beta2*x+beta3*x**(3.d0/2.d0)+& + beta4*x**2))))-2.d0*Ac*alfa1*dlog(1.d0+1.d0/(2.d0*Ac*& + (beta1*sqrtx+beta2*x+beta3*x**(3.d0/2.d0)+& + beta4*x**2))) +!SCD + f12=(1.d0)/(2.d0) + f14=(1.d0)/(4.d0) + f32=(3.d0)/(2.d0) + f34=(3.d0)/(4.d0) + A = beta1*sqrtx + beta2*x + beta3*x**(3.d0/2.d0) + beta4*x**2 + dA = f12*beta1/sqrtx + beta2 + f32*beta3*sqrtx + 2.d0*beta4*x + ddA = -f14*beta1*x**(-f32) + f34*beta3/sqrtx + 2.d0*beta4 + B = 1.d0 + 1.d0/(2.d0*Ac*A) + Gdd = 2.d0*alfa1*dA/(A**2*B) & + - 2.d0*(1.d0+alfa1*x)*dA**2/(A**3*B) & + + (1.d0+alfa1*x)*ddA/(A**2*B) & + + (1.d0+alfa1*x)*dA**2/(A**4*B**2*Ac*2.d0) + return + end diff --git a/src/dft_utils_one_e/exc_sr_pbe.irp.f b/src/dft_utils_one_e/exc_sr_pbe.irp.f new file mode 100644 index 00000000..5bb91246 --- /dev/null +++ b/src/dft_utils_one_e/exc_sr_pbe.irp.f @@ -0,0 +1,513 @@ +subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) + BEGIN_DOC +! Short-range PBE correlation energy functional for erf interaction +! +! input : ========== +! +! mu = range separated parameter +! +! rhoc, rhoo = total density and spin density +! +! sigmacc = square of the gradient of the total density +! +! sigmaco = square of the gradient of the spin density +! +! sigmaoo = scalar product between the gradient of the total density and the one of the spin density +! +! output: ========== +! +! ec = correlation energy +! +! all variables v** are energy derivatives with respect to components of the density +! +! vrhoc = derivative with respect to the total density +! +! vrhoo = derivative with respect to spin density +! +! vsigmacc = derivative with respect to the square of the gradient of the total density +! +! vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities +! +! vsigmaoo = derivative with respect to the square of the gradient of the psin density + END_DOC +include 'constants.include.F' + implicit none + double precision, intent(in) :: rhoc,rhoo,mu + double precision, intent(in) :: sigmacc,sigmaco,sigmaoo + double precision, intent(out) :: ec + double precision, intent(out) :: vrhoc,vrhoo + double precision, intent(out) :: vsigmacc,vsigmaco,vsigmaoo + double precision tol + parameter(tol=1d-12) + + character(len=30) namedummy + + double precision eccerflda + double precision vrhoccerflda + double precision vrhoocerflda + + double precision ecclda + double precision vrhocclda + double precision vrhooclda + + integer i,igrad + double precision rho,drho2,rhoa,rhob + double precision ecerflda,decerfldadrho + double precision eclda,decldadrho + double precision ecerfpbe,decerfpbedrho,decerfpbedrhoo + double precision decerfpbeddrho2 + double precision arglog,arglogs,arglogss,alpha,beta,betas,gamma + double precision Aa,Ab,Ac,Aas,tq,tqs,tqss,decerfpur,decpur + double precision t1,t2,t3,t4,t5,t6,t7,t8,t9,t10 + double precision t11,t12,t13,t14,t15,t16,t17,t18,t19 + double precision zeta,phi,phi2,phi3,phi4,phis,arglogsc + double precision dlogarglog + double precision, parameter :: f13=0.333333333333333d0 + + +! Parameter of the modified interaction + + ec = 0.d0 + vrhoc = 0.d0 + vrhoo = 0.d0 + vsigmacc = 0.d0 + vsigmaco = 0.d0 + vsigmaoo = 0.d0 + +! First-type gradient functional + igrad=1 + + alpha=2.78d0 + gamma=3.1091d-2 + + +! test on density + if (dabs(rhoc).lt.tol) return + double precision :: vc_a,vc_b +! Spin polarisation + rhoa=max((rhoc+rhoo)*.5d0,1.0d-15) + rhob=max((rhoc-rhoo)*.5d0,1.0d-15) + + call ec_lda_sr(mu,rhoa,rhob,eccerflda,vc_a,vc_b) + ecerflda = eccerflda + vrhoccerflda = 0.5d0 * (vc_a + vc_b) + vrhoocerflda = 0.5d0 * (vc_a - vc_b) + +! Density + rho = rhoc + +! Square of density gradient + drho2 = sigmacc + + zeta = (rhoa-rhob)/(rhoa+rhob) + +! LDA energy density + double precision :: vc_a_lda,vc_b_lda + call ec_lda(rhoa,rhob,ecclda,vc_a_lda,vc_b_lda) + eclda = ecclda + + if ((ecerflda/eclda).le.0d0) then + beta=0d0 + else + beta=6.6725d-2*(ecerflda/eclda)**alpha + endif + phi=((1d0+zeta)**(2d0/3d0)+(1d0-zeta)**(2d0/3d0))/2d0 + phi2=phi*phi + phi3=phi2*phi + phi4=phi3*phi + tq=drho2*6.346820607d-2*rho**(-7d0/3d0)/phi2 + Ab=dexp(-ecerflda/(rho*gamma*phi3))-1d0 + if (dabs(Ab).le.dabs(beta*tol)) then + ecerfpbe=ecerflda + else + Aa=beta/(gamma*Ab) + Ac=1d0+Aa*tq+Aa**2*tq**2 + if (Aa.lt.tol) Aa=tol + arglog=1d0+beta*(1d0-1d0/Ac)/(gamma*Aa) + ecerfpbe=ecerflda+rho*phi3*gamma*dlog(arglog) + end if + + ec = ecerfpbe + + +! Derive + + +! LDA energy density derivative + decerfldadrho = vrhoccerflda + decldadrho = 0.5d0 * (vc_a_lda+vc_b_lda) + + decerfpur=(decerfldadrho-ecerflda/rho)/rho + decpur=(decldadrho-eclda/rho)/rho + betas=alpha*beta*(decerfpur*rho/ecerflda-decpur*rho/eclda) + phis=((rhoa - rhob)*((rhoa/(rhoa + rhob))**f13 - (rhob/(rhoa + rhob))**f13))/(3d0*2d0**f13*(rhoa/(rhoa + rhob))**f13*(rhob/(rhoa + rhob))**f13*(rhoa + rhob)**2) + if (dabs(Ab).le.dabs(beta*tol)) then + decerfpbedrho=decerfldadrho + else + Aas=betas/(gamma*Ab)+Aa*(1d0+1d0/Ab)*(decerfpur/phi3-3d0*phis*ecerflda/(rho*phi4))/gamma + tqs=-7d0*tq/(3d0*rho)-2d0*tq*phis/phi + arglogs=betas*tq*(1d0+Aa*tq)/(Ac*gamma)+beta*tqs*(1d0+Aa*tq)/(Ac*gamma)-beta*tq*Aa*tq*(Aas*tq+Aa*tqs)*(2d0+Aa*tq)/(Ac**2*gamma) + dlogarglog=dlog(arglog) + decerfpbedrho=decerfldadrho+gamma*(phi3*dlogarglog+3d0*rho*phis*phi2*dlogarglog+rho*phi3*arglogs/arglog) + end if + + if (dabs(Ab).le.dabs(beta*tol)) then + decerfpbeddrho2=0.0d0 + else + arglogsc=Ab*(Aa+2d0*Aa*Aa*tq)/(Ac*Ac) + tqss=6.346820607d-2*rho**(-7d0/3d0)/phi2 + arglogss=tqss*arglogsc + decerfpbeddrho2=rho*gamma*phi3*arglogss/arglog + end if + +! LDA energy density derivative + decerfldadrho = vrhoocerflda + decldadrho = 0.5d0 * (vc_a_lda-vc_b_lda) + + decerfpur=decerfldadrho/rho + decpur=decldadrho/rho + betas=alpha*beta*(decerfpur*rho/ecerflda-decpur*rho/eclda) + phis=(rhob*(rhoa/(rhoa + rhob))**(2d0*f13)-rhoa*(rhob/(rhoa + rhob))**(2d0*f13))/(3d0*2d0**f13*rhoa*rhob) + + if (dabs(Ab).le.dabs(beta*tol)) then + decerfpbedrhoo=decerfldadrho + else + Aas=betas/(gamma*Ab)+Aa*(1d0+1d0/Ab)*(decerfpur/phi3-3d0*phis*ecerflda/(rho*phi4))/gamma + tqs=-2d0*tq*phis/phi + arglogs=betas*tq*(1d0+Aa*tq)/(Ac*gamma)+beta*tqs*(1d0+Aa*tq)/(Ac*gamma)-beta*tq*Aa*tq*(Aas*tq+Aa*tqs)*(2d0+Aa*tq)/(Ac**2*gamma) + decerfpbedrhoo=decerfldadrho+gamma*(3d0*rho*phis*phi2*dlog(arglog)+rho*phi3*arglogs/arglog) + end if + +! derivatives + vrhoc = vrhoc + decerfpbedrho + vrhoo = vrhoo + decerfpbedrhoo + vsigmacc = vsigmacc + decerfpbeddrho2 + + +end + +subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b) +BEGIN_DOC +!mu = range separation parameter +!rho_a = density alpha +!rho_b = density beta +!grd_rho_a_2 = (gradient rho_a)^2 +!grd_rho_b_2 = (gradient rho_b)^2 +!grd_rho_a_b = (gradient rho_a).(gradient rho_b) +!ex = exchange energy density at the density and corresponding gradients of the density +!vx_rho_a = d ex / d rho_a +!vx_rho_b = d ex / d rho_b +!vx_grd_rho_a_2 = d ex / d grd_rho_a_2 +!vx_grd_rho_b_2 = d ex / d grd_rho_b_2 +!vx_grd_rho_a_b = d ex / d grd_rho_a_b +END_DOC + + implicit none + +! input + double precision, intent(in) :: mu,rho_a, rho_b + double precision, intent(in) :: grd_rho_a_2, grd_rho_b_2, grd_rho_a_b + +! output + double precision, intent(out) :: ex + double precision, intent(out) :: vx_rho_a, vx_rho_b + double precision, intent(out) :: vx_grd_rho_a_2, vx_grd_rho_b_2, vx_grd_rho_a_b + +! function + double precision berf + double precision dberfda + +! local + double precision, parameter :: tol=1d-12 + double precision, parameter :: f13=0.333333333333333d0 + + double precision exerflda,vxerflda_a,vxerflda_b + double precision dexerfldadrho + double precision exerfpbe_a, exerfpbe_b + double precision dexerfpbedrho_a, dexerfpbedrho_b + double precision dexerfpbeddrho2_a, dexerfpbeddrho2_b + + double precision rho,drho2 + double precision rho_a_2, rho_b_2 + double precision t1,t2,t3,t4 + double precision kappa,sq,sqs,sqss,fx,fxs,ksig + +! Parameter of the modified interaction + +! initialization + ex=0.d0 + vx_rho_a=0.d0 + vx_rho_b=0.d0 + vx_grd_rho_a_2=0.d0 + vx_grd_rho_b_2=0.d0 + vx_grd_rho_a_b=0.d0 + + +! spin scaling relation Ex[rho_a,rho_b] = (1/2) (Ex[2rho_a,2rho_a] + Ex[2rho_b,2rho_b]) + +! two times spin alpha density + rho = max(rho_a,tol)*2.d0 + +! test on density + if (rho >= tol) then + +! call srLDA Ex[2*rho_a,2*rho_a] + call ex_lda_sr(mu,rho_a,rho_a,exerflda,vxerflda_a,vxerflda_b) + dexerfldadrho = (vxerflda_a + vxerflda_b)*0.5d0 + +! square of two times spin alpha density gradient + drho2=max(grd_rho_a_2,0d0)*4.0d0 + + kappa=0.804d0 + sq=drho2*2.6121172985233599567768d-2*rho**(-8d0/3d0) + fx=1d0+kappa-kappa/(1d0+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq/kappa) + exerfpbe_a=exerflda*fx + +! Derivatives + sqs=-8d0*sq/(3d0*rho) + fxs=kappa**2*(-1.616204596739954813d-1*mu*rho**(-4d0*f13)/3d0*dberfda(1.616204596739954813d-1*mu*rho**(-f13))*sq+berf(1.616204596739954813d-1*mu*rho**(-f13))*sqs)/(kappa+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq)**2 + dexerfpbedrho_a=dexerfldadrho*fx+exerflda*fxs + sqss=2.6121172985233599567768d-2*rho**(-8d0/3d0) + dexerfpbeddrho2_a=exerflda*berf(1.616204596739954813d-1*mu*rho**(-1.d0/3.d0))*sqss*kappa**2/(kappa+berf(1.616204596739954813d-1*mu*rho**(-1.d0/3.d0))*sq)**2 + + endif + + +! two times spin beta density + rho = max(rho_b,tol)*2.d0 + +! test on density + if (rho >= tol) then + +! call srLDA Ex[2*rho_b,2*rho_b] + call ex_lda_sr(mu,rho_b,rho_b,exerflda,vxerflda_a,vxerflda_b) + dexerfldadrho = (vxerflda_a + vxerflda_b)*0.5d0 + +! square of two times spin beta density gradient + drho2=max(grd_rho_b_2,0d0)*4.0d0 + + kappa=0.804d0 + sq=drho2*2.6121172985233599567768d-2*rho**(-8d0/3d0) + fx=1d0+kappa-kappa/(1d0+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq/kappa) + exerfpbe_b=exerflda*fx + +! Derivatives + sqs=-8d0*sq/(3d0*rho) + fxs=kappa**2*(-1.616204596739954813d-1*mu*rho**(-4d0*f13)/3d0*dberfda(1.616204596739954813d-1*mu*rho**(-f13))*sq+berf(1.616204596739954813d-1*mu*rho**(-f13))*sqs)/(kappa+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq)**2 + dexerfpbedrho_b=dexerfldadrho*fx+exerflda*fxs + sqss=2.6121172985233599567768d-2*rho**(-8d0/3d0) + dexerfpbeddrho2_b=exerflda*berf(1.616204596739954813d-1*mu*rho**(-1.d0/3.d0))*sqss*kappa**2/(kappa+berf(1.616204596739954813d-1*mu*rho**(-1.d0/3.d0))*sq)**2 + + endif + + + ex = (exerfpbe_a+exerfpbe_b)*0.5d0 + vx_rho_a = dexerfpbedrho_a + vx_rho_b = dexerfpbedrho_a + vx_grd_rho_a_2 = 2.d0*dexerfpbeddrho2_a + vx_grd_rho_b_2 = 2.d0*dexerfpbeddrho2_b + vx_grd_rho_a_b = 0.d0 + + end + +subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex) +BEGIN_DOC +!rho_a = density alpha +!rho_b = density beta +!grd_rho_a_2 = (gradient rho_a)^2 +!grd_rho_b_2 = (gradient rho_b)^2 +!grd_rho_a_b = (gradient rho_a).(gradient rho_b) +!ex = exchange energy density at point r +END_DOC + + implicit none + +! input + double precision, intent(in) :: mu,rho_a, rho_b + double precision, intent(in) :: grd_rho_a_2, grd_rho_b_2, grd_rho_a_b + +! output + double precision, intent(out) :: ex + +! function + double precision berf + +! local + double precision, parameter :: tol=1d-12 + double precision, parameter :: f13=0.333333333333333d0 + + double precision exerflda,vxerflda_a,vxerflda_b + double precision exerfpbe_a, exerfpbe_b + + double precision rho,drho2 + double precision kappa,sq,fx + + +! initialization + ex=0.d0 + + +! spin scaling relation Ex[rho_a,rho_b] = (1/2) (Ex[2rho_a,2rho_a] + Ex[2rho_b,2rho_b]) + +! two times spin alpha density + rho = max(rho_a,tol)*2.d0 + +! test on density + if (rho >= tol) then + +! call srLDA Ex[2*rho_a,2*rho_a] + call ex_lda_sr(mu,rho_a,rho_a,exerflda,vxerflda_a,vxerflda_b) + +! square of two times spin alpha density gradient + drho2=max(grd_rho_a_2,0d0)*4.0d0 + + kappa=0.804d0 + sq=drho2*2.6121172985233599567768d-2*rho**(-8d0/3d0) + fx=1d0+kappa-kappa/(1d0+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq/kappa) + exerfpbe_a=exerflda*fx + + endif + + +! two times spin beta density + rho = max(rho_b,tol)*2.d0 + +! test on density + if (rho >= tol) then + +! call srLDA Ex[2*rho_b,2*rho_b] + call ex_lda_sr(mu,rho_b,rho_b,exerflda,vxerflda_a,vxerflda_b) + +! square of two times spin beta density gradient + drho2=max(grd_rho_b_2,0d0)*4.0d0 + + kappa=0.804d0 + sq=drho2*2.6121172985233599567768d-2*rho**(-8d0/3d0) + fx=1d0+kappa-kappa/(1d0+berf(1.616204596739954813d-1*mu*rho**(-f13))*sq/kappa) + exerfpbe_b=exerflda*fx + + endif + + ex = (exerfpbe_a+exerfpbe_b)*0.5d0 + + end + + + +subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec) + BEGIN_DOC +! Short-range PBE correlation energy functional for erf interaction +! +! input : ========== +! +! mu = range separated parameter +! +! rhoc, rhoo = total density and spin density +! +! sigmacc = square of the gradient of the total density +! +! sigmaco = square of the gradient of the spin density +! +! sigmaoo = scalar product between the gradient of the total density and the one of the spin density +! +! output: ========== +! +! ec = correlation energy +! + END_DOC +include 'constants.include.F' + implicit none +! input + double precision, intent(in) :: rhoc,rhoo,mu + double precision, intent(in) :: sigmacc,sigmaco,sigmaoo +! output + double precision, intent(out) :: ec +! local + double precision tol + parameter(tol=1d-12) + + character(len=30) namedummy + + double precision eccerflda + double precision vrhoccerflda + double precision vrhoocerflda + + double precision ecclda + double precision vrhocclda + double precision vrhooclda + + integer i,igrad + double precision rho,drho2,rhoa,rhob + double precision ecerflda + double precision eclda,decldadrho + double precision ecerfpbe + double precision arglog,alpha,beta,gamma + double precision Aa,Ab,Ac,tq + double precision zeta,phi,phi2,phi3,phi4 + double precision, parameter :: f13=0.333333333333333d0 + + +! Parameter of the modified interaction + + ec = 0.d0 + +! First-type gradient functional + igrad=1 + + alpha=2.78d0 + gamma=3.1091d-2 + +! test on density + if (dabs(rhoc).lt.tol) return + double precision :: vc_a,vc_b +! Spin polarisation + rhoa=max((rhoc+rhoo)*.5d0,1.0d-15) + rhob=max((rhoc-rhoo)*.5d0,1.0d-15) + + call ec_lda_sr(mu,rhoa,rhob,eccerflda,vc_a,vc_b) + ecerflda = eccerflda + vrhoccerflda = 0.5d0 * (vc_a + vc_b) + vrhoocerflda = 0.5d0 * (vc_a - vc_b) + +! Density + rho = rhoc + rho = max(rho,1.d-10) + +! Square of density gradient + drho2 = sigmacc + + zeta = (rhoa-rhob)/(rhoa+rhob) + zeta = max(zeta,1.d-10) + +! LDA energy density + double precision :: vc_a_lda,vc_b_lda + call ec_lda(rhoa,rhob,ecclda,vc_a_lda,vc_b_lda) + eclda = ecclda + decldadrho = 0.5d0 * (vc_a_lda+vc_b_lda) + decldadrho = 0.5d0 * (vc_a_lda-vc_b_lda) + + if ((ecerflda/eclda).le.0d0) then + beta=0d0 + else + beta=6.6725d-2*(ecerflda/eclda)**alpha + endif + phi=((1d0+zeta)**(2d0/3d0)+(1d0-zeta)**(2d0/3d0))/2d0 + phi2=phi*phi + phi3=phi2*phi + phi4=phi3*phi + tq=drho2*6.346820607d-2*rho**(-7d0/3d0)/phi2 + Ab=dexp(-ecerflda/(rho*gamma*phi3))-1d0 + if (dabs(Ab).le.dabs(beta*tol)) then + ecerfpbe=ecerflda + else + Aa=beta/(gamma*Ab) + Ac=1d0+Aa*tq+Aa**2*tq**2 + if (Aa.lt.tol) Aa=tol + arglog=1d0+beta*(1d0-1d0/Ac)/(gamma*Aa) + arglog=max(arglog,1.d-10) + ecerfpbe=ecerflda+rho*phi3*gamma*dlog(arglog) + end if + + ec = ecerfpbe + +end diff --git a/src/dft_utils_one_e/mu_erf_dft.irp.f b/src/dft_utils_one_e/mu_erf_dft.irp.f new file mode 100644 index 00000000..3a3a2f28 --- /dev/null +++ b/src/dft_utils_one_e/mu_erf_dft.irp.f @@ -0,0 +1,8 @@ +BEGIN_PROVIDER [double precision, mu_erf_dft] + implicit none + BEGIN_DOC +! range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf + END_DOC + mu_erf_dft = mu_erf + +END_PROVIDER diff --git a/src/dft_utils_one_e/one_e_energy_dft.irp.f b/src/dft_utils_one_e/one_e_energy_dft.irp.f new file mode 100644 index 00000000..2c01aa24 --- /dev/null +++ b/src/dft_utils_one_e/one_e_energy_dft.irp.f @@ -0,0 +1,31 @@ + BEGIN_PROVIDER [double precision, psi_dft_energy_kinetic, (N_states) ] +&BEGIN_PROVIDER [double precision, psi_dft_energy_nuclear_elec, (N_states) ] +&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ] + implicit none + BEGIN_DOC +! kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft + END_DOC + integer :: i,j,istate + double precision :: accu + psi_dft_energy_kinetic = 0.d0 + psi_dft_energy_nuclear_elec = 0.d0 + do istate = 1, N_states + do i = 1, mo_num + do j = 1, mo_num + psi_dft_energy_kinetic(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i) + psi_dft_energy_nuclear_elec(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i) + enddo + enddo + enddo + accu = 0.d0 + do i = 1, N_states + do j = 1, mo_num + accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i) + enddo + accu = (elec_alpha_num + elec_beta_num ) / accu + psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu + psi_dft_energy_nuclear_elec(i) = psi_dft_energy_nuclear_elec(i) * accu + psi_dft_energy_h_core(i) = psi_dft_energy_nuclear_elec(i) + psi_dft_energy_kinetic(i) + enddo + +END_PROVIDER diff --git a/src/dft_utils_one_e/pot_ao.irp.f b/src/dft_utils_one_e/pot_ao.irp.f new file mode 100644 index 00000000..1cc7c51f --- /dev/null +++ b/src/dft_utils_one_e/pot_ao.irp.f @@ -0,0 +1,192 @@ + BEGIN_PROVIDER[double precision, aos_vc_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_vc_beta_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_beta_LDA_w, (n_points_final_grid,ao_num,N_states)] + implicit none + BEGIN_DOC +! aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + END_DOC + integer :: istate,i,j + double precision :: r(3) + double precision :: mu,weight + double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b + double precision, allocatable :: rhoa(:),rhob(:) + double precision :: mu_local + mu_local = 1.d-9 + allocate(rhoa(N_states), rhob(N_states)) + do istate = 1, N_states + do j =1, ao_num + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rhoa(istate) = one_e_dm_alpha_at_r(i,istate) + rhob(istate) = one_e_dm_beta_at_r(i,istate) + call ec_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b) + call ex_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b) + aos_vc_alpha_LDA_w(i,j,istate) = vc_a * aos_in_r_array_transp(i,j)*weight + aos_vc_beta_LDA_w(i,j,istate) = vc_b * aos_in_r_array_transp(i,j)*weight + aos_vx_alpha_LDA_w(i,j,istate) = vx_a * aos_in_r_array_transp(i,j)*weight + aos_vx_beta_LDA_w(i,j,istate) = vx_b * aos_in_r_array_transp(i,j)*weight + enddo + enddo + enddo + + END_PROVIDER + + + BEGIN_PROVIDER [double precision, potential_x_alpha_ao_LDA,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_x_beta_ao_LDA ,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_LDA,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_beta_ao_LDA ,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC +! short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + END_DOC + integer :: istate + double precision :: wall_1,wall_2 + call wall_time(wall_1) + do istate = 1, N_states + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vc_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_c_alpha_ao_LDA(1,1,istate),ao_num) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vc_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_c_beta_ao_LDA(1,1,istate),ao_num) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vx_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_x_alpha_ao_LDA(1,1,istate),ao_num) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_vx_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_x_beta_ao_LDA(1,1,istate),ao_num) + enddo + call wall_time(wall_2) + print*,'time to provide potential_x/c_alpha/beta_ao_LDA = ',wall_2 - wall_1 + + END_PROVIDER + + BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + implicit none + BEGIN_DOC +! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + END_DOC + integer :: istate,i,j,m + double precision :: r(3) + double precision :: mu,weight + double precision, allocatable :: ex(:), ec(:) + double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:) + double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:) + double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) + double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:) + allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states)) + allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states)) + + + allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states)) + allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states)) + allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states)) + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) + rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate) + grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) + grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) + grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) + grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) + enddo + + ! inputs + call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + vx_rho_a(istate) *= weight + vc_rho_a(istate) *= weight + vx_rho_b(istate) *= weight + vc_rho_b(istate) *= weight + do m= 1,3 + contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + enddo + do j = 1, ao_num + aos_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i) + aos_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i) + aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i) + aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i) + enddo + do m = 1,3 + do j = 1, ao_num + aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i) + aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i) + aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i) + aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i) + + grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(m,j,i) + grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(m,j,i) + grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(m,j,i) + grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(m,j,i) + enddo + enddo + enddo + enddo + + END_PROVIDER + + + BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC + ! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + END_DOC + integer :: istate, m + double precision :: wall_1,wall_2 + call wall_time(wall_1) + potential_c_alpha_ao_PBE = 0.d0 + potential_x_alpha_ao_PBE = 0.d0 + potential_c_beta_ao_PBE = 0.d0 + potential_x_beta_ao_PBE = 0.d0 + do istate = 1, N_states + ! correlation alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vc_alpha_PBE_w(1,1,istate),size(aos_vc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1)) + ! correlation beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vc_beta_PBE_w(1,1,istate),size(aos_vc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1)) + ! exchange alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vx_alpha_PBE_w(1,1,istate),size(aos_vx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1)) + ! exchange beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_vx_beta_PBE_w(1,1,istate),size(aos_vx_beta_PBE_w,1), aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate), size(potential_x_beta_ao_PBE,1)) + do m= 1,3 + ! correlation alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_alpha_PBE_w(1,1,m,istate),size(aos_dvc_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1)) + ! correlation beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_beta_PBE_w(1,1,m,istate),size(aos_dvc_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_beta_PBE_w(1,1,m,istate),size(grad_aos_dvc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1)) + ! exchange alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_alpha_PBE_w(1,1,m,istate),size(aos_dvx_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1)) + ! exchange beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_beta_PBE_w(1,1,m,istate),size(aos_dvx_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_beta_PBE_w(1,1,m,istate),size(grad_aos_dvx_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1)) + enddo + enddo + + call wall_time(wall_2) + +END_PROVIDER diff --git a/src/dft_utils_one_e/pot_general.irp.f b/src/dft_utils_one_e/pot_general.irp.f new file mode 100644 index 00000000..536c7aeb --- /dev/null +++ b/src/dft_utils_one_e/pot_general.irp.f @@ -0,0 +1,129 @@ + + BEGIN_PROVIDER [double precision, potential_x_alpha_ao,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_x_beta_ao,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC +! general providers for the alpha/beta exchange/correlation potentials on the AO basis + END_DOC + + if(trim(exchange_functional)=="short_range_LDA")then + potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA + potential_x_beta_ao = potential_sr_x_beta_ao_LDA + else if(exchange_functional.EQ."short_range_PBE")then + potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE + potential_x_beta_ao = potential_sr_x_beta_ao_PBE + else if(trim(exchange_functional)=="LDA")then + potential_x_alpha_ao = potential_x_alpha_ao_LDA + potential_x_beta_ao = potential_x_beta_ao_LDA + else if(exchange_functional.EQ."PBE")then + potential_x_alpha_ao = potential_x_alpha_ao_PBE + potential_x_beta_ao = potential_x_beta_ao_PBE + else if(exchange_functional.EQ."None")then + potential_x_alpha_ao = 0.d0 + potential_x_beta_ao = 0.d0 + else + print*, 'Exchange functional required does not exist ...' + print*,'exchange_functional',exchange_functional + stop + endif + + if(trim(correlation_functional)=="short_range_LDA")then + potential_c_alpha_ao = potential_sr_c_alpha_ao_LDA + potential_c_beta_ao = potential_sr_c_beta_ao_LDA + else if(trim(correlation_functional)=="LDA")then + potential_c_alpha_ao = potential_c_alpha_ao_LDA + potential_c_beta_ao = potential_c_beta_ao_LDA + else if(correlation_functional.EQ."short_range_PBE")then + potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE + potential_c_beta_ao = potential_sr_c_beta_ao_PBE + else if(correlation_functional.EQ."PBE")then + potential_c_alpha_ao = potential_c_alpha_ao_PBE + potential_c_beta_ao = potential_c_beta_ao_PBE + else if(correlation_functional.EQ."None")then + potential_c_alpha_ao = 0.d0 + potential_c_beta_ao = 0.d0 + else + print*, 'Correlation functional required does not ecist ...' + print*,'correlation_functional',correlation_functional + stop + endif + + +END_PROVIDER + + + + + + BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_x_beta_mo,(mo_num,mo_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_beta_mo,(mo_num,mo_num,N_states)] + implicit none + BEGIN_DOC +! general providers for the alpha/beta exchange/correlation potentials on the MO basis + END_DOC + integer :: istate + do istate = 1, N_states + call ao_to_mo( & + potential_x_alpha_ao(1,1,istate), & + size(potential_x_alpha_ao,1), & + potential_x_alpha_mo(1,1,istate), & + size(potential_x_alpha_mo,1) & + ) + + call ao_to_mo( & + potential_x_beta_ao(1,1,istate), & + size(potential_x_beta_ao,1), & + potential_x_beta_mo(1,1,istate), & + size(potential_x_beta_mo,1) & + ) + + + call ao_to_mo( & + potential_c_alpha_ao(1,1,istate), & + size(potential_c_alpha_ao,1), & + potential_c_alpha_mo(1,1,istate), & + size(potential_c_alpha_mo,1) & + ) + + call ao_to_mo( & + potential_c_beta_ao(1,1,istate), & + size(potential_c_beta_ao,1), & + potential_c_beta_mo(1,1,istate), & + size(potential_c_beta_mo,1) & + ) + + enddo + +END_PROVIDER + + BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)] +&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)] +&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)] + implicit none + integer :: i,j,istate + double precision :: dm + BEGIN_DOC +! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) +! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) +! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij} + END_DOC + do istate = 1, N_states + Trace_v_xc(istate) = 0.d0 + Trace_v_H(istate) = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_e_dm_mo_alpha_for_dft(j,i,istate) + Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate) + dm = one_e_dm_mo_alpha_for_dft(j,i,istate) + one_e_dm_mo_beta_for_dft(j,i,istate) + Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate) + enddo + enddo + Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate) + enddo + +END_PROVIDER + diff --git a/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f b/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f new file mode 100644 index 00000000..272a49bb --- /dev/null +++ b/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f @@ -0,0 +1,74 @@ +subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c) + implicit none + double precision, intent(in) :: rho_a,rho_b + double precision, intent(out) :: rho_o,rho_c + rho_c=rho_a+rho_b + rho_o=rho_a-rho_b +end + +subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b) + implicit none + double precision, intent(in) :: rho_o,rho_c + double precision, intent(out) :: rho_a,rho_b + rho_a= 0.5d0*(rho_c+rho_o) + rho_b= 0.5d0*(rho_c-rho_o) +end + + + +subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c) + implicit none + double precision, intent(in) :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b + double precision, intent(out) :: grad_rho_o_2,grad_rho_c_2,grad_rho_o_c + grad_rho_c_2 = grad_rho_a_2 + grad_rho_b_2 + 2d0*grad_rho_a_b + grad_rho_o_2 = grad_rho_a_2 + grad_rho_b_2 - 2d0*grad_rho_a_b + grad_rho_o_c = grad_rho_a_2 - grad_rho_b_2 +end + + + +subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c) + implicit none + double precision, intent(in) :: v_rho_a,v_rho_b + double precision, intent(out) :: v_rho_o,v_rho_c + v_rho_c = 0.5d0*(v_rho_a + v_rho_b) + v_rho_o = 0.5d0*(v_rho_a - v_rho_b) +end + +subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b) + implicit none + double precision, intent(in) :: v_rho_o,v_rho_c + double precision, intent(out) :: v_rho_a,v_rho_b + v_rho_a = v_rho_c + v_rho_o + v_rho_b = v_rho_c - v_rho_o +end + + + +subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b) + implicit none + double precision, intent(in) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c + double precision, intent(out) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b + v_grad_rho_a_2 = v_grad_rho_o_2 + v_grad_rho_c_2 + v_grad_rho_o_c + v_grad_rho_b_2 = v_grad_rho_o_2 + v_grad_rho_c_2 - v_grad_rho_o_c + v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2 +end + + + + + + + + + + + + + + + + + + + diff --git a/src/dft_utils_one_e/shifted_potential.irp.f b/src/dft_utils_one_e/shifted_potential.irp.f new file mode 100644 index 00000000..8cc1cf39 --- /dev/null +++ b/src/dft_utils_one_e/shifted_potential.irp.f @@ -0,0 +1,16 @@ +BEGIN_PROVIDER [double precision, shifting_constant, (N_states)] + implicit none + BEGIN_DOC + ! shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec + ! constant to add to the potential in order to obtain the variational energy as + ! the eigenvalue of the effective long-range Hamiltonian + ! (see original paper of Levy PRL 113, 113002 (2014), equation (17) ) + END_DOC + integer :: istate + do istate = 1, N_states + shifting_constant(istate) = energy_x(istate) + energy_c(istate) + short_range_Hartree(istate) - Trace_v_Hxc(istate) + enddo + shifting_constant = shifting_constant / dble(elec_num) + + +END_PROVIDER diff --git a/src/dft_utils_one_e/sr_coulomb.irp.f b/src/dft_utils_one_e/sr_coulomb.irp.f new file mode 100644 index 00000000..d9d001c4 --- /dev/null +++ b/src/dft_utils_one_e/sr_coulomb.irp.f @@ -0,0 +1,37 @@ + BEGIN_PROVIDER [double precision, short_range_Hartree_operator, (mo_num,mo_num,N_states)] +&BEGIN_PROVIDER [double precision, short_range_Hartree, (N_states)] + implicit none + BEGIN_DOC +! short_range_Hartree_operator(i,j) = $\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}$ +! +! short_range_Hartree = $1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)$ +! +! = $1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}$ + END_DOC + integer :: i,j,k,l,m,n,istate + double precision :: get_two_e_integral,get_mo_two_e_integral_erf + double precision :: integral, integral_erf, contrib + double precision :: integrals_array(mo_num,mo_num),integrals_erf_array(mo_num,mo_num) + short_range_Hartree_operator = 0.d0 + short_range_Hartree = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + if(dabs(one_e_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle + call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map) + call get_mo_two_e_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map) + do istate = 1, N_states + do k = 1, mo_num + do l = 1, mo_num + integral = integrals_array(l,k) + integral_erf = integrals_erf_array(l,k) + contrib = one_e_dm_mo_for_dft(i,j,istate) * (integral - integral_erf) + short_range_Hartree_operator(l,k,istate) += contrib + short_range_Hartree(istate) += contrib * one_e_dm_mo_for_dft(k,l,istate) + enddo + enddo + enddo + enddo + enddo + short_range_Hartree = short_range_Hartree * 0.5d0 + print*, 'short_range_Hartree',short_range_Hartree +END_PROVIDER diff --git a/src/dft_utils_one_e/sr_exc.irp.f b/src/dft_utils_one_e/sr_exc.irp.f new file mode 100644 index 00000000..43c78940 --- /dev/null +++ b/src/dft_utils_one_e/sr_exc.irp.f @@ -0,0 +1,86 @@ + + + BEGIN_PROVIDER[double precision, energy_sr_x_LDA, (N_states) ] +&BEGIN_PROVIDER[double precision, energy_sr_c_LDA, (N_states) ] + implicit none + BEGIN_DOC +! exchange/correlation energy with the short range LDA functional + END_DOC + integer :: istate,i,j + double precision :: r(3) + double precision :: mu,weight + double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b + double precision, allocatable :: rhoa(:),rhob(:) + allocate(rhoa(N_states), rhob(N_states)) + energy_sr_x_LDA = 0.d0 + energy_sr_c_LDA = 0.d0 + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rhoa(istate) = one_e_dm_alpha_at_r(i,istate) + rhob(istate) = one_e_dm_beta_at_r(i,istate) + call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b) + call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b) + energy_sr_x_LDA(istate) += weight * e_x + energy_sr_c_LDA(istate) += weight * e_c + enddo + enddo + + END_PROVIDER + + BEGIN_PROVIDER[double precision, energy_sr_x_PBE, (N_states) ] +&BEGIN_PROVIDER[double precision, energy_sr_c_PBE, (N_states) ] + implicit none + BEGIN_DOC +! exchange/correlation energy with the short range PBE functional + END_DOC + integer :: istate,i,j,m + double precision :: r(3) + double precision :: mu,weight + double precision, allocatable :: ex(:), ec(:) + double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:) + double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:) + double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) + double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:) + allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states)) + allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states)) + + + allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states)) + allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states)) + energy_sr_x_PBE = 0.d0 + energy_sr_c_PBE = 0.d0 + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) + rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate) + grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) + grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) + grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) + grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) + enddo + + ! inputs + call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + energy_sr_x_PBE += ex * weight + energy_sr_c_PBE += ec * weight + enddo + enddo + + +END_PROVIDER + diff --git a/src/dft_utils_one_e/sr_pot_ao.irp.f b/src/dft_utils_one_e/sr_pot_ao.irp.f new file mode 100644 index 00000000..19f02a3c --- /dev/null +++ b/src/dft_utils_one_e/sr_pot_ao.irp.f @@ -0,0 +1,235 @@ + BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_LDA_w, (n_points_final_grid,ao_num,N_states)] + implicit none + BEGIN_DOC +! aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) + END_DOC + integer :: istate,i,j + double precision :: r(3) + double precision :: mu,weight + double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b + double precision, allocatable :: rhoa(:),rhob(:) + allocate(rhoa(N_states), rhob(N_states)) + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight=final_weight_at_r_vector(i) + rhoa(istate) = one_e_dm_alpha_at_r(i,istate) + rhob(istate) = one_e_dm_beta_at_r(i,istate) + call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b) + call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b) + do j =1, ao_num + aos_sr_vc_alpha_LDA_w(i,j,istate) = sr_vc_a * aos_in_r_array(j,i)*weight + aos_sr_vc_beta_LDA_w(i,j,istate) = sr_vc_b * aos_in_r_array(j,i)*weight + aos_sr_vx_alpha_LDA_w(i,j,istate) = sr_vx_a * aos_in_r_array(j,i)*weight + aos_sr_vx_beta_LDA_w(i,j,istate) = sr_vx_b * aos_in_r_array(j,i)*weight + enddo + enddo + enddo + + END_PROVIDER + + + BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_LDA,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_LDA,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC + ! short range exchange alpha/beta potentials with LDA functional on the |AO| basis + END_DOC + ! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states. + call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, & + aos_in_r_array,size(aos_in_r_array,1), & + aos_sr_vx_alpha_LDA_w,size(aos_sr_vx_alpha_LDA_w,1),0.d0,& + potential_sr_x_alpha_ao_LDA,size(potential_sr_x_alpha_ao_LDA,1)) + call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, & + aos_in_r_array,size(aos_in_r_array,1), & + aos_sr_vx_beta_LDA_w,size(aos_sr_vx_beta_LDA_w,1),0.d0,& + potential_sr_x_beta_ao_LDA,size(potential_sr_x_beta_ao_LDA,1)) + +END_PROVIDER + + BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_LDA,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_LDA,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC +! short range correlation alpha/beta potentials with LDA functional on the |AO| basis + END_DOC + ! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states. + call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, & + aos_in_r_array,size(aos_in_r_array,1), & + aos_sr_vc_alpha_LDA_w,size(aos_sr_vc_alpha_LDA_w,1),0.d0,& + potential_sr_c_alpha_ao_LDA,size(potential_sr_c_alpha_ao_LDA,1)) + call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, & + aos_in_r_array,size(aos_in_r_array,1), & + aos_sr_vc_beta_LDA_w,size(aos_sr_vc_beta_LDA_w,1),0.d0,& + potential_sr_c_beta_ao_LDA,size(potential_sr_c_beta_ao_LDA,1)) + +END_PROVIDER + + BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)] + &BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)] + &BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)] + &BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)] + &BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + &BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] + implicit none + BEGIN_DOC + ! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + END_DOC + integer :: istate,i,j,m + double precision :: r(3) + double precision :: mu,weight + double precision, allocatable :: ex(:), ec(:) + double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:) + double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:) + double precision, allocatable :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:) + double precision, allocatable :: sr_vx_grad_rho_a_2(:), sr_vx_grad_rho_b_2(:), sr_vx_grad_rho_a_b(:), sr_vc_grad_rho_a_2(:), sr_vc_grad_rho_b_2(:), sr_vc_grad_rho_a_b(:) + allocate(sr_vc_rho_a(N_states), sr_vc_rho_b(N_states), sr_vx_rho_a(N_states), sr_vx_rho_b(N_states)) + allocate(sr_vx_grad_rho_a_2(N_states), sr_vx_grad_rho_b_2(N_states), sr_vx_grad_rho_a_b(N_states), sr_vc_grad_rho_a_2(N_states), sr_vc_grad_rho_b_2(N_states), sr_vc_grad_rho_a_b(N_states)) + + + allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states)) + allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states)) + allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states)) + do istate = 1, N_states + do i = 1, n_points_final_grid + r(1) = final_grid_points(1,i) + r(2) = final_grid_points(2,i) + r(3) = final_grid_points(3,i) + weight = final_weight_at_r_vector(i) + rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) + rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate) + grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) + grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) + grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) + grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) + enddo + + ! inputs + call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange + ex,sr_vx_rho_a,sr_vx_rho_b,sr_vx_grad_rho_a_2,sr_vx_grad_rho_b_2,sr_vx_grad_rho_a_b, & ! outputs correlation + ec,sr_vc_rho_a,sr_vc_rho_b,sr_vc_grad_rho_a_2,sr_vc_grad_rho_b_2,sr_vc_grad_rho_a_b ) + sr_vx_rho_a(istate) *= weight + sr_vc_rho_a(istate) *= weight + sr_vx_rho_b(istate) *= weight + sr_vc_rho_b(istate) *= weight + do m= 1,3 + contrib_grad_ca(m,istate) = weight * (2.d0 * sr_vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_xa(m,istate) = weight * (2.d0 * sr_vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_cb(m,istate) = weight * (2.d0 * sr_vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + contrib_grad_xb(m,istate) = weight * (2.d0 * sr_vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + enddo + do j = 1, ao_num + aos_sr_vc_alpha_PBE_w(j,i,istate) = sr_vc_rho_a(istate) * aos_in_r_array(j,i) + aos_sr_vc_beta_PBE_w (j,i,istate) = sr_vc_rho_b(istate) * aos_in_r_array(j,i) + aos_sr_vx_alpha_PBE_w(j,i,istate) = sr_vx_rho_a(istate) * aos_in_r_array(j,i) + aos_sr_vx_beta_PBE_w (j,i,istate) = sr_vx_rho_b(istate) * aos_in_r_array(j,i) + do m = 1,3 + aos_dsr_vc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i) + aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i) + aos_dsr_vx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i) + aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i) + + grad_aos_dsr_vc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m) + grad_aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m) + grad_aos_dsr_vx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m) + grad_aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m) + enddo + enddo + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC + ! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + END_DOC + integer :: istate, m + double precision :: wall_1,wall_2 + potential_sr_c_alpha_ao_PBE = 0.d0 + potential_sr_x_alpha_ao_PBE = 0.d0 + potential_sr_c_beta_ao_PBE = 0.d0 + potential_sr_x_beta_ao_PBE = 0.d0 + do istate = 1, N_states + ! correlation alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1)) + ! correlation beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1)) + ! exchange alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1)) + ! exchange beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_x_beta_ao_PBE(1,1,istate), size(potential_sr_x_beta_ao_PBE,1)) + do m= 1,3 + ! correlation alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vc_alpha_PBE_w,1),& + aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& + potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + grad_aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_alpha_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1)) + ! correlation beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(aos_dsr_vc_beta_PBE_w,1),& + aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& + potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + grad_aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_beta_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1)) + ! exchange alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vx_alpha_PBE_w,1),& + aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& + potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + grad_aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_alpha_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1)) + ! exchange beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(aos_dsr_vx_beta_PBE_w,1),& + aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& + potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + grad_aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_beta_PBE_w,1),& + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1)) + enddo + enddo + +END_PROVIDER diff --git a/src/dft_utils_one_e/utils.irp.f b/src/dft_utils_one_e/utils.irp.f new file mode 100644 index 00000000..f6d87011 --- /dev/null +++ b/src/dft_utils_one_e/utils.irp.f @@ -0,0 +1,110 @@ + +subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + implicit none + BEGIN_DOC + ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction + END_DOC + double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states) + double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states) + double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states) + integer :: istate + double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu + do istate = 1, N_states + if(exchange_functional.EQ."short_range_PBE")then + call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate)) + else if(exchange_functional.EQ."None")then + ex = 0.d0 + vx_rho_a = 0.d0 + vx_rho_b = 0.d0 + vx_grad_rho_a_2 = 0.d0 + vx_grad_rho_a_b = 0.d0 + vx_grad_rho_b_2 = 0.d0 + else + print*, 'Exchange functional required does not exist ...' + print*,'exchange_functional',exchange_functional + stop + endif + + double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo + if(correlation_functional.EQ."short_range_PBE")then + ! convertion from (alpha,beta) formalism to (closed, open) formalism + call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc) + call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco) + + call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) + + call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate)) + call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate)) + else if(correlation_functional.EQ."None")then + ec = 0.d0 + vc_rho_a = 0.d0 + vc_rho_b = 0.d0 + vc_grad_rho_a_2 = 0.d0 + vc_grad_rho_a_b = 0.d0 + vc_grad_rho_b_2 = 0.d0 + else + print*, 'Correlation functional required does not exist ...' + print*, 'correlation_functional',correlation_functional + stop + endif + enddo +end + + +subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & + ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & + ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) + implicit none + BEGIN_DOC + ! routine that helps in building the x/c potentials on the AO basis for a GGA functional + END_DOC + double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states) + double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states) + double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states) + integer :: istate + double precision :: r2(3),dr2(3), local_potential,r12,dx2 + double precision :: mu_local + mu_local = 1.d-9 + do istate = 1, N_states + if(exchange_functional.EQ."short_range_PBE")then + call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate)) + else if(exchange_functional.EQ."None")then + ex = 0.d0 + vx_rho_a = 0.d0 + vx_rho_b = 0.d0 + vx_grad_rho_a_2 = 0.d0 + vx_grad_rho_a_b = 0.d0 + vx_grad_rho_b_2 = 0.d0 + else + print*, 'Exchange functional required does not exist ...' + print*,'exchange_functional',exchange_functional + stop + endif + + double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo + if(correlation_functional.EQ."short_range_PBE")then + ! convertion from (alpha,beta) formalism to (closed, open) formalism + call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc) + call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco) + + call ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) + + call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate)) + call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate)) + else if(correlation_functional.EQ."None")then + ec = 0.d0 + vc_rho_a = 0.d0 + vc_rho_b = 0.d0 + vc_grad_rho_a_2 = 0.d0 + vc_grad_rho_a_b = 0.d0 + vc_grad_rho_b_2 = 0.d0 + else + print*, 'Correlation functional required does not exist ...' + print*, 'correlation_functional',correlation_functional + stop + endif + enddo +end + diff --git a/src/dressing/EZFIO.cfg b/src/dressing/EZFIO.cfg new file mode 100644 index 00000000..dbcdc0a9 --- /dev/null +++ b/src/dressing/EZFIO.cfg @@ -0,0 +1,18 @@ +[thresh_dressed_ci] +type: Threshold +doc: Threshold on the convergence of the dressed |CI| energy +interface: ezfio,provider,ocaml +default: 1.e-5 + +[n_it_max_dressed_ci] +type: Strictly_positive_int +doc: Maximum number of dressed |CI| iterations +interface: ezfio,provider,ocaml +default: 10 + +[dress_relative_error] +type: Normalized_float +doc: Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error` +interface: ezfio,provider,ocaml +default: 0.001 + diff --git a/src/dressing/EZFIO.cfg.example b/src/dressing/EZFIO.cfg.example new file mode 100644 index 00000000..9d9ddb2b --- /dev/null +++ b/src/dressing/EZFIO.cfg.example @@ -0,0 +1,18 @@ +[thresh_dressed_ci] +type: Threshold +doc: Threshold on the convergence of the dressed CI energy +interface: ezfio,provider,ocaml +default: 1.e-5 + +[n_it_max_dressed_ci] +type: Strictly_positive_int +doc: Maximum number of dressed CI iterations +interface: ezfio,provider,ocaml +default: 10 + +[dress_relative_error] +type: Normalized_float +doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error +interface: ezfio,provider,ocaml +default: 0.001 + diff --git a/src/dressing/NEED b/src/dressing/NEED new file mode 100644 index 00000000..8ae73d64 --- /dev/null +++ b/src/dressing/NEED @@ -0,0 +1 @@ +zmq diff --git a/src/dressing/README.rst b/src/dressing/README.rst new file mode 100644 index 00000000..a3854407 --- /dev/null +++ b/src/dressing/README.rst @@ -0,0 +1,7 @@ +========= +dress_zmq +========= + +Module to facilitate the construction of modules using dressed +Hamiltonians, parallelized with |ZeroMQ|. + diff --git a/src/dressing/alpha_factory.irp.f b/src/dressing/alpha_factory.irp.f new file mode 100644 index 00000000..92af94d6 --- /dev/null +++ b/src/dressing/alpha_factory.irp.f @@ -0,0 +1,1208 @@ +use bitmasks + + + +subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc) + use bitmasks + implicit none + integer, intent(in) :: i_generator, subset, csubset + double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) + integer, intent(in) :: iproc + + integer :: k,l + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + + + do l=1,N_generators_bitmask + call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc) + enddo +end subroutine + + +BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ] + implicit none + integer :: i,inpsisor + + psi_from_sorted_gen = 0 + + do i=1,N_det + psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i + inpsisor = psi_det_sorted_gen_order(i) + if(inpsisor <= 0) stop "idx_non_ref_from_sorted" + end do +END_PROVIDER + + +subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc) + use bitmasks + implicit none + BEGIN_DOC +! TODO + END_DOC + + double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) + integer, intent(in) :: i_generator, subset, csubset, bitmask_index + integer, intent(in) :: iproc + + + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + integer(bit_kind) :: mmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + logical, allocatable :: banned(:,:,:), bannedOrb(:,:) + integer, allocatable :: counted(:,:), countedOrb(:,:) + integer :: countedGlob, siz, lsiz + + integer, allocatable :: indexes_end(:,:), indexes(:,:) + + logical :: monoAdo, monoBdo + integer :: maskInd + + integer(bit_kind), allocatable:: preinteresting_det(:,:,:) + integer ,allocatable :: abuf(:), labuf(:) + + allocate(abuf(N_det*6), labuf(N_det)) + allocate(preinteresting_det(N_int,2,N_det)) + + + maskInd = -1 + + monoAdo = .true. + monoBdo = .true. + + + ! Masks adapted for MRCC + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) ) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) ) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) ) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) ) + enddo + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + integer :: l_a, nmax + integer, allocatable :: indices(:), exc_degree(:), iorder(:) + allocate (indices(N_det), & + exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) + + PROVIDE psi_det_sorted_gen_order + !PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + !PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order + !PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + !PROVIDE psi_bilinear_matrix_transp_order + + k=1 + do i=1,N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & + psi_det_generators(1,1,i_generator), exc_degree(i), N_int) + enddo + + do j=1,N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,j), & + psi_det_generators(1,2,i_generator), nt, N_int) + if (nt > 2) cycle + do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1 + i = psi_bilinear_matrix_rows(l_a) + if (nt + exc_degree(i) <= 4) then + indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a)) + k=k+1 + endif + enddo + enddo + + do i=1,N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,i), & + psi_det_generators(1,2,i_generator), exc_degree(i), N_int) + enddo + + do j=1,N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & + psi_det_generators(1,1,i_generator), nt, N_int) + if (nt > 1) cycle + do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1 + i = psi_bilinear_matrix_transp_columns(l_a) + if (exc_degree(i) < 3) cycle + if (nt + exc_degree(i) <= 4) then + indices(k) = psi_det_sorted_gen_order( & + psi_bilinear_matrix_order( & + psi_bilinear_matrix_transp_order(l_a))) + k=k+1 + endif + enddo + enddo + nmax=k-1 + + allocate(iorder(nmax)) + do i=1,nmax + iorder(i) = i + enddo + call isort(indices,iorder,nmax) + + allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), & + interesting(0:N_det_selectors), fullinteresting(0:N_det)) + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted" + do k=1,nmax + i = indices(k) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + preinteresting(0) += 1 + preinteresting(preinteresting(0)) = i + do j=1,N_int + preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i) + preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i) + enddo + else if(nt <= 2) then + prefullinteresting(0) += 1 + prefullinteresting(prefullinteresting(0)) = i + end if + end if + end do + + + allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) + allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2)) + allocate(counted(mo_num, mo_num), countedOrb(mo_num, 2)) + allocate (indexes(0:mo_num, 0:mo_num)) + allocate (indexes_end(0:mo_num, 0:mo_num)) + integer :: nb_count + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + negMask = not(pmask) + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + select case (N_int) + case (1) + mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii)) + mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + case (2) + mobMask(1:2,1) = iand(negMask(1:2,1), preinteresting_det(1:2,1,ii)) + mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + & + popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2)) + case (3) + mobMask(1:3,1) = iand(negMask(1:3,1), preinteresting_det(1:3,1,ii)) + mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii)) + nt = 0 + do j=3,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + case (4) + mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii)) + mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii)) + nt = 0 + do j=4,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + case default + mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii)) + mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii)) + nt = 0 + do j=N_int,1,-1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + end do + end select + + if(nt <= 4) then + i = preinteresting(ii) + interesting(0) += 1 + interesting(interesting(0)) = i + minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) + minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) + do j=2,N_int + minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii) + minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) + enddo + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) + fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) + do j=2,N_int + fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii) + fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii) + enddo + end if + end if + + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + if (nt > 2) cycle + do j=N_int,2,-1 + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i)) + nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + if (nt > 2) exit + end do + + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i) + fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i) + do j=2,N_int + fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i) + fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i) + enddo + end if + end do + + + + do s2=s1,2 + sp = s1 + + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + monoAdo = .true. + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + banned = .false. + do j=1,mo_num + bannedOrb(j, 1) = .true. + bannedOrb(j, 2) = .true. + enddo + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + if(s1 /= s2) then + if(monoBdo) then + bannedOrb(h1,s1) = .false. + end if + if(monoAdo) then + bannedOrb(h2,s2) = .false. + monoAdo = .false. + end if + end if + + maskInd += 1 + if(mod(maskInd, csubset) == (subset-1)) then + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + if(fullMatch) cycle + + call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting) + call create_indexes(countedGlob, countedOrb, counted, indexes, siz) + indexes_end = indexes + + + if(siz > size(abuf)) stop "buffer too small in alpha_factory" + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting) + call alpha_callback_mask(delta_ij_loc, i_generator, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc) + + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + enddo + enddo +end subroutine + + +subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc) + use bitmasks + implicit none + + double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) + integer, intent(in) :: sp, indexes(0:mo_num, 0:mo_num), siz, iproc, i_gen + integer, intent(in) :: indexes_end(0:mo_num, 0:mo_num), rabuf(*) + logical, intent(in) :: bannedOrb(mo_num,2), banned(mo_num, mo_num) + integer(bit_kind), intent(in) :: mask(N_int, 2) + integer(bit_kind) :: alpha(N_int, 2) + integer, allocatable :: labuf(:), abuf(:), iorder(:) + logical :: ok + integer :: i,j,k,s,st1,st2,st3,st4,t2 + integer :: lindex(mo_num,2), lindex_end(mo_num, 2) + integer :: s1, s2, stamo + integer(bit_kind), allocatable :: det_minilist(:,:,:) + + + lindex = 0 + lindex_end = 0 + allocate(abuf(siz), labuf(N_det), iorder(siz), det_minilist(N_int, 2, N_det)) + + do i=1,siz + abuf(i) = psi_from_sorted_gen(rabuf(i)) + end do + + + st1 = indexes_end(0,0)-1 !! + if(st1 > 0) then + labuf(:st1) = abuf(:st1) + do i=1,st1 + det_minilist(:,:,i) = psi_det(:,:,labuf(i)) + end do + end if + st1 += 1 + + if(sp == 3) then + s1 = 1 + s2 = 2 + lindex(:, 1) = indexes(1:,0) + lindex_end(:,1) = indexes_end(1:,0)-1 + lindex(:, 2) = indexes(0, 1:) + lindex_end(:, 2) = indexes_end(0, 1:)-1 + else if(sp == 2) then + s1 = 2 + s2 = 2 + lindex(:, 2) = indexes(0, 1:) + lindex_end(:, 2) = indexes_end(0, 1:)-1 + else if(sp == 1) then + s1 = 1 + s2 = 1 + lindex(:, 1) = indexes(1:, 0) + lindex_end(:,1) = indexes_end(1:, 0)-1 + end if + + do i=1,mo_num + do j=1,2 + if(lindex(i,j) > 0 .and. lindex_end(i,j) > lindex(i,j)) then + call isort(abuf(lindex(i,j)), iorder, lindex_end(i,j)-lindex(i,j)+1) + end if + end do + end do + + + do i=1,mo_num + if(bannedOrb(i,s1)) cycle + if(lindex(i,s1) /= 0) then + st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1) + labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1)) + do j=st1,st2-1 + det_minilist(:,:,j) = psi_det(:,:,labuf(j)) + end do + else + st2 = st1 + end if + + if(sp == 3) then + stamo = 1 + else + stamo = i+1 + end if + + do j=stamo,mo_num + if(bannedOrb(j,s2) .or. banned(i,j)) cycle + if(lindex(j,s2) /= 0) then + k = lindex(j,s2) + st3 = st2 + t2 = st1 + do while(k <= lindex_end(j,s2)) + if(t2 >= st2) then + labuf(st3) = abuf(k) + det_minilist(:,:,st3) = psi_det(:,:,abuf(k)) + st3 += 1 + k += 1 + else if(abuf(k) > labuf(t2)) then + t2 += 1 + else if(abuf(k) < labuf(t2)) then + labuf(st3) = abuf(k) + det_minilist(:,:,st3) = psi_det(:,:,abuf(k)) + st3 += 1 + k += 1 + else + k += 1 + t2 += 1 + end if + end do + else + st3 = st2 + end if + + if(indexes(i,j) /= 0) then + st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!! + labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !! + do k=st3, st4-1 + det_minilist(:,:,k) = psi_det(:,:,labuf(k)) + end do + else + st4 = st3 + end if + !APPLY PART + if(st4 > 1) then + call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int) + call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc) + end if + end do + end do +end subroutine + + +subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz) + use bitmasks + implicit none + + integer, intent(in) :: countedGlob, countedOrb(mo_num,2), counted(mo_num, mo_num) + integer, intent(out) :: indexes(0:mo_num, 0:mo_num), siz + integer :: tmp, i, j + + indexes(0, 0) = countedGlob + indexes(0, 1:) = countedOrb(:, 2) + indexes(1:, 0) = countedOrb(:, 1) + indexes(1:, 1:) = counted(:,:) + + siz = 1 + + do i=0, mo_num + do j=0, mo_num + if(indexes(i,j) == 0) cycle + tmp = indexes(i,j) + indexes(i,j) = siz + siz += tmp + end do + end do + + siz -= 1 +end subroutine + + +subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting) + use bitmasks + implicit none + + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2) + integer, intent(inout) :: countedGlob, countedOrb(mo_num, 2), counted(mo_num, mo_num) + + + integer :: i, s, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + + PROVIDE psi_selectors_coef_transp + countedGlob = 0 + countedOrb = 0 + counted = 0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel + !if (interesting(i) < 0) then + ! stop 'prefetch interesting(i)' + !endif + + mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + + + if(nt > 4) cycle + + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + if (interesting(i) == i_gen) then + do s=1,2 + do j=1,mo_num + if(bannedOrb(j, s)) then + if(sp == 3 .and. s == 1) then + banned(j, :, 1) = .true. + else if(sp == 3 .and. s == 2) then + banned(:, j, 1) = .true. + else if(s == sp) then + banned(j,:,1) = .true. + banned(:,j,1) = .true. + end if + end if + end do + end do + + if(sp == 3) then + do j=1,mo_num + do k=1,mo_num + banned(j,k,2) = banned(k,j,1) + enddo + enddo + else + do k=1,mo_num + do l=k+1,mo_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + + perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) + perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) + do j=2,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) + + if (interesting(i) >= i_gen) then + if(nt == 4) then + call count_d2(counted, p, sp) + else if(nt == 3) then + call count_d1(countedOrb, p) + else + countedGlob += 1 + end if + else + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + if(nt < 3) stop "past_d0 ?" + end if + end do + + do i=1,mo_num + if(bannedOrb(i,1)) countedOrb(i,1) = 0 + if(bannedOrb(i,2)) countedOrb(i,2) = 0 + do j=1,mo_num + if(banned(i,j,1)) counted(i,j) = 0 + end do + end do + + if(sp /= 3) then + countedOrb(:, mod(sp, 2)+1) = 0 + end if +end + + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting) + use bitmasks + implicit none + + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2) + integer, intent(inout) :: indexes(0:mo_num, 0:mo_num) + integer, intent(inout) :: abuf(*) + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + integer :: phasemask(2,N_int*bit_kind_size) + + PROVIDE psi_selectors_coef_transp + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + !if (interesting(i) < 0) then + ! stop 'prefetch interesting(i)' + !endif + if(interesting(i) < i_gen) cycle + + + mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + + if(nt > 4) cycle + + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + + perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) + perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) + do j=2,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) + + if (interesting(i) >= i_gen) then + if(nt == 4) then + call get_d2(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp) + else if(nt == 3) then + call get_d1(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp) + else + abuf(indexes(0,0)) = interesting(i) + indexes(0,0) += 1 + end if + end if + end do +end subroutine + + +subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer, intent(inout) :: abuf(*) + integer, intent(in) :: i_gen + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer, intent(inout) :: indexes(0:mo_num, 0:mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + !double precision, external :: get_phase_bi + double precision, external :: mo_two_e_integral + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + integer :: phasemask(2,N_int*bit_kind_size) + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + !i1 = turn3(1,i) + !i2 = turn3(2,i) + !p1 = p(i1, ma) + !p2 = p(i2, ma) + !h1 = h(1, ma) + !h2 = h(2, ma) + + !hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + if(ma == 1) then + abuf(indexes(putj, puti)) = i_gen + indexes(putj, puti) += 1 + else + abuf(indexes(puti, putj)) = i_gen + indexes(puti, putj) += 1 + end if + end do + else + !h1 = h(1,1) + !h2 = h(1,2) + do j = 1,2 + putj = p(j, 2) + !p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + + if(banned(puti,putj,bant)) cycle + !p1 = p(turn2(i), 1) + + !hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + + abuf(indexes(puti, putj)) = i_gen + indexes(puti, putj) += 1 + end do + end do + end if + + else + if(tip == 0) then + !h1 = h(1, ma) + !h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + !i1 = turn2d(1, i, j) + !i2 = turn2d(2, i, j) + !p1 = p(i1, ma) + !p2 = p(i2, ma) + !hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + abuf(indexes(puti, putj)) = i_gen + indexes(puti, putj) += 1 + end do + end do + else if(tip == 3) then + !h1 = h(1, mi) + !h2 = h(1, ma) + !p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + !p2 = p(i, ma) + + !hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + abuf(indexes(min(puti, putj), max(puti, putj))) = i_gen + indexes(min(puti, putj), max(puti, putj)) += 1 + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + !p1 = p(1, mi) + !p2 = p(2, mi) + !h1 = h(1, mi) + !h2 = h(2, mi) + !hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + + abuf(indexes(puti, putj)) = i_gen + indexes(puti, putj) += 1 + end if + end if + end if +end + + +subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer, intent(inout) :: abuf(*) + integer,intent(in) :: i_gen + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + integer, intent(inout) :: indexes(0:mo_num, 0:mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num) + !double precision, external :: get_phase_bi + double precision, external :: mo_two_e_integral + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + integer :: phasemask(2,N_int*bit_kind_size) + + + allocate (lbanned(mo_num, 2)) + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + !tmp_row = 0d0 + !do putj=1, hfix-1 + ! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + ! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + ! tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + !end do + !do putj=hfix+1, mo_num + ! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + ! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + ! tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + !end do + + if(ma == 1) then + !mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num) + abuf(indexes(0, puti)) = i_gen + indexes(0, puti) += 1 + !countedOrb(puti, 2) -= 1 + else + !mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num) + abuf(indexes(puti, 0)) = i_gen + indexes(puti, 0) += 1 + !countedOrb(puti, 1) -= 1 + end if + end if + + !MOVE MI + !pfix = p(1,mi) + !tmp_row = 0d0 + !tmp_row2 = 0d0 + !do puti=1,mo_num + ! if(lbanned(puti,mi)) cycle + !p1 fixed + ! putj = p1 + !if(.not. banned(putj,puti,bant)) then + ! hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + ! tmp_row(:,puti) += hij * coefs(:) + !end if + + ! putj = p2 + !if(.not. banned(putj,puti,bant)) then + ! hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + ! tmp_row2(:,puti) += hij * coefs(:) + !end if + !end do + + if(mi == 1) then + if(.not. bannedOrb(p1, 2)) then + abuf(indexes(0,p1)) = i_gen + indexes(0,p1) += 1 + end if + if(.not. bannedOrb(p2, 2)) then + abuf(indexes(0,p2)) = i_gen + indexes(0,p2) += 1 + end if + else + if(.not. bannedOrb(p1, 1)) then + abuf(indexes(p1,0)) = i_gen + indexes(p1,0) += 1 + end if + if(.not. bannedOrb(p2, 1)) then + abuf(indexes(p2,0)) = i_gen + indexes(p2,0) += 1 + end if + end if + else + if(p(0,ma) == 3) then + do i=1,3 + !hfix = h(1,ma) + puti = p(i, ma) + !p1 = p(turn3(1,i), ma) + !p2 = p(turn3(2,i), ma) + !tmp_row = 0d0 + !do putj=1,hfix-1 + ! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + ! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + ! tmp_row(:,putj) += hij * coefs(:) + !end do + !do putj=hfix+1,mo_num + ! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + ! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + ! tmp_row(:,putj) += hij * coefs(:) + !end do + + !mat(:, :puti-1, puti) += tmp_row(:,:puti-1) + !mat(:, puti, puti:) += tmp_row(:,puti:) + if(.not. bannedOrb(puti, sp)) then + if(sp == 1) then + abuf(indexes(puti, 0)) = i_gen + indexes(puti, 0) += 1 + else + abuf(indexes(0, puti)) = i_gen + indexes(0, puti) += 1 + end if + end if + end do + else + !hfix = h(1,mi) + !pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + !tmp_row = 0d0 + !tmp_row2 = 0d0 + !do puti=1,mo_num + ! if(lbanned(puti,ma)) cycle + ! putj = p2 + !if(.not. banned(puti,putj,1)) then + ! hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + ! tmp_row(:,puti) += hij * coefs(:) + !end if + + ! putj = p1 + !if(.not. banned(puti,putj,1)) then + ! hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + ! tmp_row2(:,puti) += hij * coefs(:) + !end if + !end do + if(.not. bannedOrb(p2, sp)) then + if(sp == 1) then + abuf(indexes(p2, 0)) = i_gen + indexes(p2, 0) += 1 + else + abuf(indexes(0, p2)) = i_gen + indexes(0, p2) += 1 + end if + end if + if(.not. bannedOrb(p1, sp)) then + if(sp == 1) then + abuf(indexes(p1, 0)) = i_gen + indexes(p1, 0) += 1 + else + abuf(indexes(0, p1)) = i_gen + indexes(0, p1) += 1 + end if + end if + end if + end if + + !! MONO + ! if(sp == 3) then + ! s1 = 1 + ! s2 = 2 + ! else + ! s1 = sp + ! s2 = sp + ! end if +! +! do i1=1,p(0,s1) +! ib = 1 +! if(s1 == s2) ib = i1+1 +! do i2=ib,p(0,s2) +! p1 = p(i1,s1) +! p2 = p(i2,s2) + ! if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + ! call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) +! call i_h_j(gen, det, N_int, hij) +! !mat(:, p1, p2) += coefs(:) * hij +! !!!!!!!! DUPLICTATE counted(p1, p2) !!!!!!!!!!!!!!!!!!!! +! end do +! end do +end + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_num, mo_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end + + +subroutine count_d1(countedOrb, p) + use bitmasks + implicit none + + integer, intent(inout) :: countedOrb(mo_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + countedOrb(p(i, s), s) += 1 + end do + end do +end + + +subroutine count_d2(counted, p, sp) + use bitmasks + implicit none + + integer, intent(inout) :: counted(mo_num, mo_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + counted(p(i,1), p(j,2)) += 1 + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + counted(p(j,sp), p(i,sp)) += 1 + end do + end do + end if +end + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: i_gen, N + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + logical, intent(inout) :: banned(mo_num, mo_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) + call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end + + +subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer, intent(out) :: list(Nint*bit_kind_size) + integer, intent(out) :: n_elements + + integer :: i, ishift + integer(bit_kind) :: l + + n_elements = 0 + ishift = 2 + do i=1,Nint + l = string(i) + do while (l /= 0_bit_kind) + n_elements = n_elements+1 + list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) + l = iand(l,l-1_bit_kind) + enddo + ishift = ishift + bit_kind_size + enddo + +end + + diff --git a/src/dressing/dress_general.irp.f b/src/dressing/dress_general.irp.f new file mode 100644 index 00000000..e4c9de77 --- /dev/null +++ b/src/dressing/dress_general.irp.f @@ -0,0 +1,70 @@ +subroutine run_dressing(N_st,energy) + implicit none + + integer, intent(in) :: N_st + double precision, intent(out) :: energy(N_st) + + integer :: i,j + + double precision :: E_new, E_old, delta_e + integer :: iteration + + integer :: n_it_dress_max + double precision :: thresh_dress, dummy + + thresh_dress = thresh_dressed_ci + n_it_dress_max = n_it_max_dressed_ci + if(n_it_dress_max == 1) then + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = CI_eigenvectors_dressed(i,j) + enddo + enddo + SOFT_TOUCH psi_coef ci_energy_dressed + call write_double(6,ci_energy_dressed(1),"Final dress energy") +! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1)) + call save_wavefunction + else + E_new = 0.d0 + delta_E = 1.d0 + iteration = 0 + do iteration=1,n_it_dress_max + print *, '===============================================' + print *, 'Iteration', iteration, '/', n_it_dress_max + print *, '===============================================' + print *, '' + E_old = sum(psi_energy(:)) + print *, 'Variational energy ' + do i=1,N_st + print *, i, psi_energy(i)+nuclear_repulsion + enddo + print *, 'Dressed energy ' + do i=1,N_st + print *, i, ci_energy_dressed(i) + enddo + energy(1:N_st) = ci_energy_dressed(1:N_st) + call diagonalize_ci_dressed + E_new = sum(psi_energy(:)) + + delta_E = (E_new - E_old)/dble(N_states) + print *, '' + call write_double(6,thresh_dress,"thresh_dress") + call write_double(6,delta_E,"delta_E (undressed)") + delta_E = dabs(delta_E) + call save_wavefunction + if (delta_E < thresh_dress) then + exit + endif + enddo + print *, 'Variational energy ' + do i=1,N_st + print *, i, psi_energy(i)+nuclear_repulsion + enddo + print *, 'Dressed energy ' + do i=1,N_st + print *, i, ci_energy_dressed(i) + enddo + endif + +end + diff --git a/src/dressing/dress_slave.irp.f b/src/dressing/dress_slave.irp.f new file mode 100644 index 00000000..7401d0ba --- /dev/null +++ b/src/dressing/dress_slave.irp.f @@ -0,0 +1,77 @@ +subroutine dress_slave + implicit none + BEGIN_DOC +! Helper subroutine to compute the dress in distributed mode. + END_DOC + read_wf = .False. + distributed_davidson = .False. + threshold_generators = 1d0 + SOFT_TOUCH read_wf distributed_davidson threshold_generators + + + call provide_everything + call switch_qp_run_to_master + call run_wf +end + +subroutine provide_everything + PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context +end + +subroutine run_wf + use f77_zmq + implicit none + + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision :: energy(N_states_diag) + character*(64) :: states(1) + integer :: rc, i + integer, external :: zmq_get_dvector, zmq_get_N_det_generators + integer, external :: zmq_get_psi, zmq_get_N_det_selectors + integer, external :: zmq_get_N_states_diag + double precision :: tmp + + + call provide_everything + + zmq_context = f77_zmq_ctx_new () + states(1) = 'dress' + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + do + call wait_for_states(states,zmq_state,1) + if(zmq_state(:7) == 'Stopped') then + + exit + + else if (zmq_state(:5) == 'dress') then + ! Dress + ! --------- + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle + dress_stoch_istate = int(tmp) + psi_energy(1:N_states) = energy(1:N_states) + TOUCH psi_energy dress_stoch_istate state_average_weight + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order + call dress_slave_tcp(0, energy) + endif + end do +end + +subroutine dress_slave_tcp(i,energy) + implicit none + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: i + call run_dress_slave(0,i,energy) +end + diff --git a/src/dressing/dress_stoch_routines.irp.f b/src/dressing/dress_stoch_routines.irp.f new file mode 100644 index 00000000..6b37fad1 --- /dev/null +++ b/src/dressing/dress_stoch_routines.irp.f @@ -0,0 +1,728 @@ +BEGIN_PROVIDER [ integer, dress_stoch_istate ] + implicit none + BEGIN_DOC + ! State for stochatsic dressing + END_DOC + dress_stoch_istate = 1 +END_PROVIDER + + BEGIN_PROVIDER [ integer, pt2_N_teeth ] +&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ] +&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ] +&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] + implicit none + logical, external :: testTeethBuilding + integer :: i + integer :: e + e = elec_num - n_core_orb * 2 + pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10) + pt2_F(:) = 1 + do i=1,min(10000,N_det_generators) + pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))) + enddo + + if(N_det_generators < 128) then + pt2_minDetInFirstTeeth = 1 + pt2_N_teeth = 1 + else + pt2_minDetInFirstTeeth = min(5, N_det_generators) + do pt2_N_teeth=50,2,-1 + if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit + end do + end if + call write_int(6,pt2_N_teeth,'Number of comb teeth') +END_PROVIDER + + +logical function testTeethBuilding(minF, N) + implicit none + integer, intent(in) :: minF, N + integer :: n0, i + double precision :: u0, Wt, r + + double precision, allocatable :: tilde_w(:), tilde_cW(:) + integer, external :: dress_find_sample + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + do i=1,N_det_generators + tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + + n0 = 0 + testTeethBuilding = .false. + do + u0 = tilde_cW(n0) + r = tilde_cW(n0 + minF) + Wt = (1d0 - u0) / dble(N) + if (dabs(Wt) <= 1.d-3) then + return + endif + if(Wt >= r - u0) then + testTeethBuilding = .true. + return + end if + n0 += 1 + if(N_det_generators - n0 < minF * N) then + return + end if + end do + stop "exited testTeethBuilding" +end function + +BEGIN_PROVIDER[ integer, dress_N_cp_max ] + dress_N_cp_max = 28 +END_PROVIDER + + BEGIN_PROVIDER[integer, pt2_J, (N_det_generators)] +&BEGIN_PROVIDER [integer, dress_R1, (0:N_det_generators) ] + implicit none + integer :: m,j + integer :: l,nmov + integer, allocatable :: iorder(:) + allocate(iorder(N_det_generators)) + + pt2_J = pt2_J_ + dress_R1 = dress_R1_ +!return + + do m=1,dress_N_cp + nmov = 0 + l=dress_R1(m-1)+1 + do j=l, dress_R1(m) + if(dress_M_mi(m, pt2_J(j)) == 0 .and. pt2_J(j) > dress_dot_n_0(m)) then + pt2_J(j) += N_det_generators + nmov += 1 + end if + end do + if(dress_R1(m)-dress_R1(m-1) > 0) then + call isort(pt2_J(l), iorder, dress_R1(m)-dress_R1(m-1)) + end if + dress_R1(m) -= nmov + do j=dress_R1(m)+1, dress_R1(m) + nmov + pt2_J(j) -= N_det_generators + end do + end do +END_PROVIDER + + BEGIN_PROVIDER[ integer, dress_M_m, (dress_N_cp_max)] +&BEGIN_PROVIDER[ integer, pt2_J_, (N_det_generators)] +&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)] +&BEGIN_PROVIDER[ integer, dress_R1_, (0:N_det_generators)] +&BEGIN_PROVIDER[ double precision, dress_M_mi, (dress_N_cp_max, N_det_generators+1)] +&BEGIN_PROVIDER [ integer, dress_T, (N_det_generators) ] +&BEGIN_PROVIDER [ integer, dress_N_cp ] + implicit none + integer :: N_c, N_j, U, t, i, m + double precision :: v, dt + double precision, allocatable :: tilde_M(:) + logical, allocatable :: d(:) + integer, external :: dress_find_sample + + allocate(d(N_det_generators), tilde_M(N_det_generators)) + + dress_M_mi = 0d0 + tilde_M = 0d0 + dress_R1_(:) = 0 + N_c = 0 + N_j = pt2_n_0(1) + d(:) = .false. + +! Set here the positions of the checkpoints +! U = N_det_generators/((dress_N_cp_max**2+dress_N_cp_max)/2)+1 +! do i=1, dress_N_cp_max-1 +! dress_M_m(i) = U * (((i*i)+i)/2) + 10 +! end do +! dress_M_m(dress_N_cp_max) = N_det_generators+1 + do i=1, dress_N_cp_max-1 + dress_M_m(i) = shiftl(1,i+3) + end do + dress_M_m(dress_N_cp_max) = N_det_generators+1 + + do i=1,N_j + d(i) = .true. + pt2_J_(i) = i + end do + + integer, allocatable :: seed(:) + call random_seed(size=m) + allocate(seed(m)) + do i=1,m + seed(i) = i + enddo + call random_seed(put=seed) + deallocate(seed) + + call RANDOM_NUMBER(pt2_u) + call RANDOM_NUMBER(pt2_u) + + U = 0 + + m = 1 + ! TODO Slow loop : to optimize + do while(N_j < N_det_generators) + !ADD_COMB + N_c += 1 + dt = 0.d0 + do t=0, pt2_N_teeth-1 + v = pt2_u_0 + pt2_W_T * (dt + pt2_u(N_c)) + i = dress_find_sample(v, pt2_cW) + tilde_M(i) += 1d0 + if(.not. d(i)) then + N_j += 1 + pt2_J_(N_j) = i + d(i) = .true. + end if + dt = dt + 1.d0 + end do + + !FILL_TOOTH + do while(U < N_det_generators) + U += 1 + if(.not. d(U)) then + N_j += 1 + pt2_J_(N_j) = U + d(U) = .true. + exit + end if + end do + + if(N_c == dress_M_m(m)) then + dress_R1_(m) = N_j + dress_M_mi(m, :N_det_generators) = tilde_M(:) + m += 1 + end if + enddo + + dress_N_cp = m-1 + if (dress_N_cp == 0) then + dress_N_cp = 1 + endif + + dress_R1_(dress_N_cp) = N_j + dress_M_m(dress_N_cp) = N_c + !!!!!!!!!!!!!! + + do i=1, pt2_n_0(1) + dress_T(i) = 0 + end do + + do t=2,pt2_N_teeth+1 + do i=pt2_n_0(t-1)+1, pt2_n_0(t) + dress_T(i) = t-1 + end do + end do + !!!!!!!!!!!!! +END_PROVIDER + + +subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error) + use f77_zmq + + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + integer, external :: omp_get_thread_num + double precision, intent(in) :: E(N_states), relative_error + double precision, intent(out) :: dress(N_states) + double precision, intent(out) :: delta_out(N_states, N_det) + double precision, intent(out) :: delta_s2_out(N_states, N_det) + + double precision, allocatable :: delta(:,:) + double precision, allocatable :: delta_s2(:,:) + + integer :: i, j, k, Ncp + + double precision :: state_average_weight_save(N_states) + character(100000) :: task + PROVIDE Nproc + task(:) = CHAR(0) + allocate(delta(N_states,N_det), delta_s2(N_states, N_det)) + state_average_weight_save(:) = state_average_weight(:) + do dress_stoch_istate=1,N_states + state_average_weight(:) = 0.d0 + state_average_weight(dress_stoch_istate) = 1.d0 + TOUCH state_average_weight dress_stoch_istate + + provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m + + print *, '========== ================= ================= =================' + print *, ' Samples Energy Stat. Error Seconds ' + print *, '========== ================= ================= =================' + + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress') + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + integer, external :: zmq_put_int + + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,"state_average_weight",state_average_weight,N_states) == -1) then + stop 'Unable to put state_average_weight on ZMQ server' + endif + if (zmq_put_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) then + stop 'Unable to put dress_stoch_istate on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif + + if (zmq_put_int(zmq_to_qp_run_socket, 1, 'ending', (-1)) == -1) then + stop 'Unable to put initial ending' + endif + + + + call write_int(6,pt2_n_tasks_max,'Max number of task fragments') + + + integer, external :: add_task_to_taskserver + integer :: ipos + ipos=0 + do i=1,N_det_generators + if (pt2_F(i) > 1) then + ipos += 1 + endif + enddo + call write_int(6,ipos,'Number of fragmented tasks') + + + ipos=1 + + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i) + ipos += 20 + if (ipos > len(task)-20) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + + + integer :: nproc_target + nproc_target = nproc + double precision :: mem + mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3) + call write_double(6,mem,'Estimated memory/thread (Gb)') + if (qp_max_mem > 0) then + nproc_target = max(1,int(dble(qp_max_mem)/mem)) + nproc_target = min(nproc_target,nproc) + endif + + !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) & + !$OMP PRIVATE(i) + i = omp_get_thread_num() + if (i==0) then + call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,& + dress_stoch_istate) + else + call dress_slave_inproc(i) + endif + !$OMP END PARALLEL + + delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det) + delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det) + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress') + + print *, '========== ================= ================= =================' + enddo + FREE dress_stoch_istate + state_average_weight(:) = state_average_weight_save(:) + TOUCH state_average_weight + deallocate(delta,delta_s2) + +end subroutine + + +subroutine dress_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_dress_slave(1,i,dress_e0_denominator) +end + + BEGIN_PROVIDER [integer, dress_dot_F, (dress_N_cp)] +&BEGIN_PROVIDER [ integer, dress_P, (N_det_generators) ] + implicit none + integer :: m,i + + do m=1,dress_N_cp + do i=dress_R1(m-1)+1, dress_R1(m) + dress_P(pt2_J(i)) = m + end do + end do + + dress_dot_F = 0 + do m=1,dress_N_cp + do i=dress_R1(m-1)+1,dress_R1(m) + dress_dot_F(m) += pt2_F(pt2_J(i)) + end do + end do + do m=2,dress_N_cp + dress_dot_F(m) += dress_dot_F(m-1) + end do +END_PROVIDER + +BEGIN_PROVIDER [double precision, dress_e, (N_det_generators, dress_N_cp)] +&BEGIN_PROVIDER [integer, dress_dot_t, (0:dress_N_cp)] +&BEGIN_PROVIDER [integer, dress_dot_n_0, (0:dress_N_cp)] + implicit none + + logical, allocatable :: d(:) + integer :: U, m, t, i + + allocate(d(N_det_generators+1)) + + dress_e(:,:) = 0d0 + dress_dot_t(:) = 0 + dress_dot_n_0(:) = 0 + d(:) = .false. + U=0 + + do m=1,dress_N_cp + do i=dress_R1_(m-1)+1,dress_R1_(m) + !dress_dot_F(m) += pt2_F(pt2_J_(i)) + d(pt2_J_(i)) = .true. + end do + + do while(d(U+1)) + U += 1 + end do + + dress_dot_t(m) = pt2_N_teeth + 1 + dress_dot_n_0(m) = N_det_generators + + do t = 2, pt2_N_teeth+1 + if(U < pt2_n_0(t)) then + dress_dot_t(m) = t-1 + dress_dot_n_0(m) = pt2_n_0(t-1) + exit + end if + end do + do i=dress_dot_n_0(m)+1, N_det_generators !pt2_n_0(t+1) + dress_e(i,m) = pt2_W_T * dress_M_mi(m,i) / pt2_w(i) + end do + end do + + do m=dress_N_cp, 2, -1 + dress_e(:,m) -= dress_e(:,m-1) + end do +END_PROVIDER + + +subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate) + use f77_zmq + use bitmasks + implicit none + + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer, intent(in) :: istate + + double precision, intent(in) :: relative_error, E(N_states) + double precision, intent(out) :: dress(N_states) + + double precision, intent(out) :: delta(N_states, N_det) + double precision, intent(out) :: delta_s2(N_states, N_det) + double precision, allocatable :: breve_delta_m(:,:,:), S(:), S2(:) + double precision, allocatable :: edI(:), edI_task(:) + integer, allocatable :: edI_index(:) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket, zmq_abort + integer, allocatable :: task_id(:) + integer :: i, c, j, k, f, t, m, p, m_task + integer :: more, n_tasks + double precision :: E0, error, x, v, time, time0 + double precision :: avg, eqt + double precision, external :: omp_get_wtime + integer, allocatable :: dot_f(:) + integer, external :: zmq_delete_tasks, dress_find_sample + logical :: do_exit + integer :: worker_id + worker_id=1 + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + + do_exit = .false. + delta = 0d0 + delta_s2 = 0d0 + allocate(task_id(pt2_n_tasks_max)) + allocate(edI(N_det_generators)) + allocate(edI_task(N_det_generators), edI_index(N_det_generators)) + allocate(breve_delta_m(N_states, N_det, 2)) + allocate(dot_f(dress_N_cp+1)) + allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) + edI = 0d0 + + dot_f(:dress_N_cp) = dress_dot_F(:) + dot_f(dress_N_cp+1) = 1 + more = 1 + m = 1 + c = 0 + S(:) = 0d0 + S2(:) = 0d0 + time = omp_get_wtime() + time0 = -1d0 ! omp_get_wtime() + more = 1 + + do + if(dot_f(m) == 0) then + E0 = 0 + do i=dress_dot_n_0(m),1,-1 + E0 += edI(i) + end do + do while(c < dress_M_m(m)) + c = c+1 + x = 0d0 + do p=pt2_N_teeth, 1, -1 + v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) + i = dress_find_sample(v, pt2_cW) + x += edI(i) * pt2_W_T / pt2_w(i) + S(p) += x + S2(p) += x**2 + end do + end do + t = dress_dot_t(m) + avg = E0 + S(t) / dble(c) + if ((avg /= 0.d0) .or. (m == dress_N_cp) ) then + do_exit = .true. + endif + if (c > 2) then + eqt = dabs((S2(t) / c) - (S(t)/c)**2) + error = sqrt(eqt / (dble(c)-1.5d0)) + time = omp_get_wtime() + print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), error, time-time0, '' + else + error =1.d0 + endif + if ( m>=dress_N_cp ) then + m = dress_N_cp + error = 0.d0 + endif + m += 1 + if(do_exit .and. (dabs(error) / (1.d-20 + dabs(avg) ) <= relative_error)) then + integer, external :: zmq_put_dvector + integer, external :: zmq_put_int + do while (zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1)) == -1) + print *, 'Unable to put ending. Retrying...' + call sleep(1) + enddo + exit + end if + else + do + call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks) + if(time0 == -1d0) then + time0 = omp_get_wtime() + end if + if(m_task == 0) then + if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then + stop 'Unable to delete tasks' + endif + else +! if(task_id(1) /= 0) stop "TASKID" +! i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) + exit + end if + end do + do i=1,n_tasks + edI(edI_index(i)) += edI_task(i) + end do + dot_f(m_task) -= f + end if + end do + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + call sleep(10) + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Error in sending abort signal (2)' + endif + endif + + integer :: ff + + ff = dress_dot_F(m-1) + delta= 0d0 + delta_s2 = 0d0 + + do while(more /= 0) + call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks) + + !if(task_id(0) == 0) cycle + if(m_task == 0) then + i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + else if(m_task < 0) then + i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) + end if + + + if(m_task >= 0) cycle + ff = ff - f + delta(:,:) += breve_delta_m(:,:,1) + delta_s2(:,:) += breve_delta_m(:,:,2) + end do + dress(istate) = E(istate)+E0+avg + if(ff /= 0) stop "WRONG NUMBER OF FRAGMENTS COLLECTED" + !double precision :: tmp + + !tmp = 0d0 + + !do i=1,N_det + ! if(edi(i) == 0d0) stop "EMPTY" + ! tmp += psi_coef(i, 1) * delta(1, i) + !end do + !print *, "SUM", E(1)+sum(edi(:)) + !print *, "DOT", E(1)+tmp + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) +end subroutine + + +integer function dress_find_sample(v, w) + implicit none + double precision, intent(in) :: v, w(0:N_det_generators) + integer :: i,l,r + + l = 0 + r = N_det_generators + + do while(r-l > 1) + i = shiftr(r+l,1) + if(w(i) < v) then + l = i + else + r = i + end if + end do + i = r + do r=i+1,N_det_generators + if (w(r) /= w(i)) then + exit + endif + enddo + dress_find_sample = r-1 +end function + + + + BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_W_T ] +&BEGIN_PROVIDER [ double precision, pt2_u_0 ] +&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ] + implicit none + integer :: i, t + double precision, allocatable :: tilde_w(:), tilde_cW(:) + double precision :: r, tooth_width + integer, external :: dress_find_sample + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + do i=1,N_det_generators + tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20 + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + + pt2_n_0(1) = 0 + do + pt2_u_0 = tilde_cW(pt2_n_0(1)) + r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth) + pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth) + if(pt2_W_T >= r - pt2_u_0) then + exit + end if + pt2_n_0(1) += 1 + if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then + stop "teeth building failed" + end if + end do + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + do t=2, pt2_N_teeth + r = pt2_u_0 + pt2_W_T * dble(t-1) + pt2_n_0(t) = dress_find_sample(r, tilde_cW) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) + do t=1, pt2_N_teeth + tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) + if (tooth_width == 0.d0) then + tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))) + endif + ASSERT(tooth_width > 0.d0) + do i=pt2_n_0(t)+1, pt2_n_0(t+1) + pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width + end do + end do + + pt2_cW(0) = 0d0 + do i=1,N_det_generators + pt2_cW(i) = pt2_cW(i-1) + pt2_w(i) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators +END_PROVIDER + + + + + diff --git a/src/dressing/dress_zmq_routines.irp.f b/src/dressing/dress_zmq_routines.irp.f new file mode 100644 index 00000000..cbc0a727 --- /dev/null +++ b/src/dressing/dress_zmq_routines.irp.f @@ -0,0 +1,22 @@ +subroutine dress_zmq() + implicit none + double precision, allocatable :: energy(:) + allocate (energy(N_states)) + threshold_generators = 1d0 + + read_wf = .True. + SOFT_TOUCH read_wf threshold_generators + + if (.True.) then + integer :: i,j + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = CI_eigenvectors(i,j) + enddo + enddo + SOFT_TOUCH psi_coef + endif + call run_dressing(N_states,energy) + deallocate(energy) +end + diff --git a/src/dressing/dressing.irp.f b/src/dressing/dressing.irp.f new file mode 100644 index 00000000..72d17059 --- /dev/null +++ b/src/dressing/dressing.irp.f @@ -0,0 +1,44 @@ +use bitmasks + + +BEGIN_PROVIDER [ integer , N_det_delta_ij ] + implicit none + N_det_delta_ij = N_det +END_PROVIDER + +BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ] + implicit none + if(.true.) then + delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:) + endif + delta_ij(:,N_det_delta_ij+1:,:) = 0d0 +END_PROVIDER + +BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ] + use bitmasks + implicit none + + integer :: i,j,k + + double precision, allocatable :: dress(:), del(:,:), del_s2(:,:) + double precision :: E_CI_before(N_states) + integer :: cnt = 0 + + allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det)) + + delta_ij_tmp = 0d0 + + E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion + + call write_double(6,dress_relative_error,"Convergence of the stochastic algorithm") + + call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(dress_relative_error)) + delta_ij_tmp(:,1:N_det_delta_ij,1) = del(:,1:N_det_delta_ij) + delta_ij_tmp(:,1:N_det_delta_ij,2) = del_s2(:,1:N_det_delta_ij) + + + deallocate(dress, del, del_s2) +END_PROVIDER + + + diff --git a/src/dressing/dressing_vector.irp.f b/src/dressing/dressing_vector.irp.f new file mode 100644 index 00000000..2c1bd2f9 --- /dev/null +++ b/src/dressing/dressing_vector.irp.f @@ -0,0 +1,28 @@ + BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ] +&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ] + implicit none + BEGIN_DOC + ! \Delta_{state-specific}. \Psi + END_DOC + + integer :: i,ii,k,j, l + double precision :: f, tmp + double precision, external :: u_dot_v + logical, external :: detEq + + dressing_column_h(:,:) = 0.d0 + dressing_column_s(:,:) = 0.d0 + + do k=1,N_states + l = dressed_column_idx(k) + do j = 1, n_det + dressing_column_h(j,k) = delta_ij(k,j,1) + dressing_column_s(j,k) = delta_ij(k,j,2) + dressing_column_h(l,k) -= 0.5d0 * psi_coef(j,k) * delta_ij(k,j,1) /psi_coef(l,k) + dressing_column_s(l,k) -= 0.5d0 * psi_coef(j,k) * delta_ij(k,j,2) /psi_coef(l,k) + enddo + enddo +END_PROVIDER + + + diff --git a/src/dressing/energy.irp.f b/src/dressing/energy.irp.f new file mode 100644 index 00000000..66db2fd5 --- /dev/null +++ b/src/dressing/energy.irp.f @@ -0,0 +1,32 @@ +BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ] + implicit none + BEGIN_DOC + ! If true, initialize dress_E0_denominator + END_DOC + initialize_dress_E0_denominator = .True. +END_PROVIDER + +BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ] + implicit none + BEGIN_DOC + ! E0 in the denominator of the dress + END_DOC + integer :: i + if (initialize_dress_E0_denominator) then + if (h0_type == "EN") then + dress_E0_denominator(1:N_states) = psi_energy(1:N_states) + else if (h0_type == "Barycentric") then +! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) + dress_E0_denominator(1:N_states) = minval(diagonal_H_matrix_on_psi_det(1:N_det)) + else + print *, h0_type, ' not implemented' + stop + endif + call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator') + else + dress_E0_denominator = -huge(1.d0) + endif +END_PROVIDER + + + diff --git a/src/dressing/extra_functions.irp.f.example b/src/dressing/extra_functions.irp.f.example new file mode 100644 index 00000000..f6d196be --- /dev/null +++ b/src/dressing/extra_functions.irp.f.example @@ -0,0 +1,58 @@ + BEGIN_PROVIDER [ integer, N_dress_int_buffer ] +&BEGIN_PROVIDER [ integer, N_dress_double_buffer ] +&BEGIN_PROVIDER [ integer, N_dress_det_buffer ] + implicit none + N_dress_int_buffer = 1 + N_dress_double_buffer = 1 + N_dress_det_buffer = 1 +END_PROVIDER + + + +subroutine delta_ij_done() + BEGIN_DOC + ! This subroutine is executed on the master when the dressing has been computed, + ! before the diagonalization. + END_DOC +end + +subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf) + use bitmasks + implicit none + BEGIN_DOC + ! Dress the contributions pulled from the slave. + END_DOC + + integer, intent(in) :: ind, N_buf(3) + integer, intent(in) :: int_buf(*) + double precision, intent(in) :: double_buf(*) + integer(bit_kind), intent(in) :: det_buf(N_int,2,*) +end + +subroutine generator_start(i_gen, iproc) + implicit none + BEGIN_DOC + ! This subroutine is executed on the slave before computing the contribution of a generator. + END_DOC + + integer, intent(in) :: i_gen, iproc + integer :: i +end + +subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc) + implicit none + BEGIN_DOC + ! This subroutine is executed on the slave after computing the contribution of a generator. + END_DOC + integer, intent(in) :: i_gen, iproc + integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3) + double precision, intent(out) :: double_buf(N_dress_double_buffer) + integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer) + N_buf(:) = 1 + int_buf(:) = 0 + double_buf(:) = 0.d0 + det_buf(:,:,:) = 0 +end + + + diff --git a/src/dressing/run_dress_slave.irp.f b/src/dressing/run_dress_slave.irp.f new file mode 100644 index 00000000..8a92962c --- /dev/null +++ b/src/dressing/run_dress_slave.irp.f @@ -0,0 +1,397 @@ +use bitmasks + + +subroutine run_dress_slave(thread,iproce,energy) + use f77_zmq + use omp_lib + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproce + integer :: rc, i, j, subset, i_generator + + integer :: worker_id, ctask, ltask + character*(512) :: task(Nproc) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + double precision,allocatable :: breve_delta_m(:,:,:) + integer :: i_state,m,l,t,p,sum_f + !integer, external :: omp_get_thread_num + double precision, allocatable :: delta_det(:,:,:,:), cp(:,:,:,:), edI(:) + double precision, allocatable :: edI_task(:) + integer, allocatable :: edI_index(:), edI_taskID(:) + integer :: n_tasks + + integer :: iproc + integer, allocatable :: f(:) + integer :: cp_sent, cp_done + integer :: cp_max(Nproc) + integer :: will_send, task_id, purge_task_id, ntask_buf + integer, allocatable :: task_buf(:) +! integer(kind=OMP_LOCK_KIND) :: lck_det(0:pt2_N_teeth+1) +! integer(kind=OMP_LOCK_KIND) :: lck_sto(dress_N_cp) + double precision :: fac + integer :: ending, ending_tmp + integer, external :: zmq_get_dvector, zmq_get_int_nompi +! double precision, external :: omp_get_wtime + double precision :: time, time0 + integer :: ntask_tbd, task_tbd(Nproc), i_gen_tbd(Nproc), subset_tbd(Nproc) + logical :: interesting + + PROVIDE dress_dot_F psi_coef dress_stoch_istate dress_e N_int + + allocate(delta_det(N_states, N_det, 0:pt2_N_teeth+1, 2)) + allocate(cp(N_states, N_det, dress_N_cp, 2)) + allocate(edI(N_det_generators), f(N_det_generators)) + allocate(edI_index(N_det_generators), edI_task(N_det_generators)) + edI = 0d0 + f = 0 + delta_det = 0d0 + cp = 0d0 + task = CHAR(0) + +! do i=1,dress_N_cp +! call omp_init_lock(lck_sto(i)) +! end do +! do i=0,pt2_N_teeth+1 +! call omp_init_lock(lck_det(i)) +! end do + + cp_done = 0 + cp_sent = 0 + will_send = 0 + cp_max(:) = 0 + + double precision :: hij, sij, tmp + purge_task_id = 0 + provide psi_energy + ending = dress_N_cp+1 + ntask_tbd = 0 + call omp_set_nested(.true.) + + !$OMP PARALLEL DEFAULT(SHARED) & + !$OMP PRIVATE(interesting, breve_delta_m, task_id) & + !$OMP PRIVATE(tmp,fac,m,l,t,sum_f,n_tasks) & + !$OMP PRIVATE(i,p,will_send, i_generator, subset, iproc) & + !$OMP PRIVATE(zmq_to_qp_run_socket, zmq_socket_push, worker_id) & + !$OMP PRIVATE(task_buf, ntask_buf,time, time0) + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_push = new_zmq_push_socket(thread) + integer, external :: connect_to_taskserver + !$OMP CRITICAL + call omp_set_nested(.false.) + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + print *, irp_here, ': Unable to connect to task server' + stop -1 + endif + if(worker_id == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + stop "WORKER -1" + end if + iproc = omp_get_thread_num()+1 + allocate(breve_delta_m(N_states,N_det,2)) + allocate(task_buf(pt2_n_tasks_max)) + ntask_buf = 0 + + if(iproc==1) then + call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf) + end if + !$OMP END CRITICAL + + m=0 + !$OMP MASTER + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + IRP_ENDIF + !$OMP END MASTER + + !$OMP BARRIER + + do while( (cp_done > cp_sent) .or. (m /= dress_N_cp+1) ) + !$OMP CRITICAL (send) + if(ntask_tbd == 0) then + ntask_tbd = size(task_tbd) + call get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_tbd, task, ntask_tbd) + !task = task//" 0" + end if + + task_id = task_tbd(1) + if(task_id /= 0) then + read (task(1),*) subset, i_generator + do i=1,size(task_tbd)-1 + task_tbd(i) = task_tbd(i+1) + task(i) = task(i+1) + end do + m = dress_P(i_generator) + ntask_tbd -= 1 + else + m = dress_N_cp + 1 + do while (zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, "ending", ending) == -1) + print *, 'unable to get ending. Retrying....' + call sleep(1) + enddo + end if + will_send = 0 + + cp_max(iproc) = m + cp_done = minval(cp_max)-1 + if(cp_done > cp_sent) then + will_send = cp_sent + 1 + cp_sent = will_send + end if + if(purge_task_id == 0) then + purge_task_id = task_id + task_id = 0 + else if(task_id /= 0) then + ntask_buf += 1 + task_buf(ntask_buf) = task_id + end if + + if(will_send /= 0 .and. will_send <= ending) then + n_tasks = 0 + sum_f = 0 + do i=1,N_det_generators + if(dress_P(i) <= will_send) sum_f = sum_f + f(i) + if(dress_P(i) == will_send .and. f(i) /= 0) then + n_tasks += 1 + edI_task(n_tasks) = edI(i) + edI_index(n_tasks) = i + end if + end do + call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, & + breve_delta_m, task_buf, n_tasks) + end if + !$OMP END CRITICAL (send) + + if(m /= dress_N_cp+1) then + !UPDATE i_generator + + breve_delta_m(:,:,:) = 0d0 + call generator_start(i_generator, iproc, interesting) + + time0 = omp_get_wtime() + if(interesting) then + call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator), iproc) + end if + time = omp_get_wtime() + t = dress_T(i_generator) + + !$OMP CRITICAL(t_crit) + do j=1,N_det + do i=1,N_states + delta_det(i,j,t, 1) = delta_det(i,j,t, 1) + breve_delta_m(i,j,1) + delta_det(i,j,t, 2) = delta_det(i,j,t, 2) + breve_delta_m(i,j,2) + enddo + enddo + !$OMP END CRITICAL(t_crit) + + do p=1,dress_N_cp + if(dress_e(i_generator, p) /= 0d0) then + fac = dress_e(i_generator, p) + !$OMP CRITICAL(p_crit) + do j=1,N_det + do i=1,N_states + cp(i,j,p,1) = cp(i,j,p,1) + breve_delta_m(i,j,1) * fac + cp(i,j,p,2) = cp(i,j,p,2) + breve_delta_m(i,j,2) * fac + enddo + enddo + !$OMP END CRITICAL(p_crit) + end if + end do + + tmp = 0d0 + do i=N_det,1,-1 + tmp += psi_coef(i, dress_stoch_istate)*breve_delta_m(dress_stoch_istate, i, 1) + end do + !$OMP ATOMIC + edI(i_generator) += tmp + !$OMP ATOMIC + f(i_generator) += 1 + !push bidon + if(ntask_buf == size(task_buf)) then + call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf) + ntask_buf = 0 + end if + end if + end do + + if(ntask_buf /= 0) then + call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf) + ntask_buf = 0 + end if + !$OMP BARRIER + + !$OMP MASTER + if(purge_task_id /= 0) then + ending = -1 + do while (ending == -1) + i = zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, "ending", ending) + call sleep(1) + enddo + + will_send = ending + breve_delta_m = 0d0 + + double precision :: fu + fu = 1.d0/dble(dress_M_m(will_send)) + do l=will_send, 1,-1 + do j=1,N_det + do i=1,N_states + breve_delta_m(i,j,1) = breve_delta_m(i,j,1) + cp(i,j,l,1)*fu + breve_delta_m(i,j,2) = breve_delta_m(i,j,2) + cp(i,j,l,2)*fu + end do + end do + end do + + do t=dress_dot_t(will_send)-1,0,-1 + do j=1,N_det + do i=1,N_states + breve_delta_m(i,j,1) = breve_delta_m(i,j,1) + delta_det(i,j,t,1) + breve_delta_m(i,j,2) = breve_delta_m(i,j,2) + delta_det(i,j,t,2) + end do + end do + end do + + sum_f = 0 + do i=1,N_det_generators + if(dress_P(i) <= will_send) sum_f = sum_f + f(i) + end do + task_buf(1) = purge_task_id + call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, task_buf, 1) + end if + + !$OMP END MASTER + !$OMP BARRIER + + !$OMP MASTER + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + IRP_ENDIF + !$OMP END MASTER + + !$OMP CRITICAL + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + print *, irp_here, ': Unable to disconnect from task server' + stop -1 + endif + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + !$OMP END CRITICAL + + !$OMP END PARALLEL + call omp_set_nested(.false.) +! do i=0,dress_N_cp+1 +! call omp_destroy_lock(lck_sto(i)) +! end do +! do i=0,pt2_N_teeth+1 +! call omp_destroy_lock(lck_det(i)) +! end do +end subroutine + + + +subroutine push_dress_results(zmq_socket_push, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks) + use f77_zmq + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer, intent(in) :: m_task, f, edI_index(n_tasks) + double precision, intent(in) :: breve_delta_m(N_states, N_det, 2), edI_task(n_tasks) + integer, intent(in) :: task_id(pt2_n_tasks_max), n_tasks + integer :: rc, i, j, k + rc = f77_zmq_send( zmq_socket_push, m_task, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push3" + + if(m_task > 0) then + rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push1" + rc = f77_zmq_send( zmq_socket_push, f, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push4" + rc = f77_zmq_send( zmq_socket_push, edI_task, 8*n_tasks, ZMQ_SNDMORE) + if(rc /= 8*n_tasks) stop "push5" + rc = f77_zmq_send( zmq_socket_push, edI_index, 4*n_tasks, 0) + if(rc /= 4*n_tasks) stop "push6" + else if(m_task == 0) then + rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push1" + rc = f77_zmq_send( zmq_socket_push, task_id, 4*n_tasks, 0) + if(rc /= 4*n_tasks) stop "push2" + else + rc = f77_zmq_send( zmq_socket_push, f, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push4" + rc = f77_zmq_send( zmq_socket_push, breve_delta_m, 8*N_det*N_states*2, ZMQ_SNDMORE) + if(rc /= 8*N_det*N_states*2) stop "push6" + rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) + if(rc /= 4) stop "push6" + end if +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) +IRP_ENDIF +end subroutine + + + + +subroutine pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks) + use f77_zmq + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer, intent(out) :: m_task, f, edI_index(N_det_generators) + double precision, intent(out) :: breve_delta_m(N_states, N_det, 2), edI_task(N_det_generators) + integer, intent(out) :: task_id(pt2_n_tasks_max), n_tasks + integer :: rc, i, j, k + + rc = f77_zmq_recv( zmq_socket_pull, m_task, 4, 0) + if(rc /= 4) stop "pullc" + + if(m_task > 0) then + rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0) + if(rc /= 4) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, f, 4, 0) + if(rc /= 4) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, edI_task, 8*n_tasks, 0) + if(rc /= 8*n_tasks) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, edI_index, 4*n_tasks, 0) + if(rc /= 4*n_tasks) stop "pullc" + else if(m_task==0) then + rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0) + if(rc /= 4) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4*n_tasks, 0) + if(rc /= 4*n_tasks) stop "pull4" + else + rc = f77_zmq_recv( zmq_socket_pull, f, 4, 0) + if(rc /= 4) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, breve_delta_m, 8*N_det*N_states*2, 0) + if(rc /= 8*N_det*N_states*2) stop "pullc" + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + if(rc /= 4) stop "pull4" + end if +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) +IRP_ENDIF + +end subroutine + + + diff --git a/src/dummy/NEED b/src/dummy/NEED new file mode 100644 index 00000000..58588475 --- /dev/null +++ b/src/dummy/NEED @@ -0,0 +1,47 @@ +ao_basis +ao_one_e_ints +ao_two_e_erf_ints +ao_two_e_ints +aux_quantities +becke_numerical_grid +bitmask +cipsi +cis +cisd +davidson +davidson_dressed +davidson_undressed +density_for_dft +determinants +dft_keywords +dft_utils_in_r +dft_utils_one_e +dressing +electrons +ezfio_files +fci +generators_cas +generators_full +hartree_fock +iterations +kohn_sham +kohn_sham_rs +mo_basis +mo_guess +mo_one_e_ints +mo_two_e_erf_ints +mo_two_e_ints +mpi +nuclei +perturbation +pseudo +psiref_cas +psiref_utils +scf_utils +selectors_cassd +selectors_full +selectors_utils +single_ref_method +tools +utils +zmq diff --git a/src/dummy/README.rst b/src/dummy/README.rst new file mode 100644 index 00000000..6bdb2ca7 --- /dev/null +++ b/src/dummy/README.rst @@ -0,0 +1,6 @@ +===== +dummy +===== + +Module necessary to avoid the ``xxx is a root module but does not contain a main file`` message. + diff --git a/src/dummy/dummy.main.irp.f b/src/dummy/dummy.main.irp.f new file mode 100644 index 00000000..0b789ea1 --- /dev/null +++ b/src/dummy/dummy.main.irp.f @@ -0,0 +1,7 @@ +program dummy + implicit none + BEGIN_DOC +! Dummy test file + END_DOC + print *, 'OK' +end diff --git a/src/electrons/EZFIO.cfg b/src/electrons/EZFIO.cfg new file mode 100644 index 00000000..9bcf3817 --- /dev/null +++ b/src/electrons/EZFIO.cfg @@ -0,0 +1,15 @@ +[elec_alpha_num] +type: Positive_int +doc: Numbers of electrons alpha ("up") +interface: ezfio, provider + +[elec_beta_num] +type: Positive_int +doc: Numbers of electrons beta ("down") +interface: ezfio, provider + +[elec_num] +type: Positive_int +doc: Numbers total of electrons (alpha + beta) +default: = electrons.elec_alpha_num + electrons.elec_beta_num +interface: ezfio diff --git a/src/electrons/NEED b/src/electrons/NEED new file mode 100644 index 00000000..5a3182ed --- /dev/null +++ b/src/electrons/NEED @@ -0,0 +1 @@ +ezfio_files diff --git a/src/electrons/README.rst b/src/electrons/README.rst new file mode 100644 index 00000000..251b2c66 --- /dev/null +++ b/src/electrons/README.rst @@ -0,0 +1,17 @@ +========= +electrons +========= + +Describes the electrons. For the moment, only the number of alpha +and beta electrons are provided by this module. + + +Assumptions +=========== + +* `elec_num` >= 0 +* `elec_alpha_num` >= 0 +* `elec_beta_num` >= 0 +* `elec_alpha_num` >= `elec_beta_num` + + diff --git a/src/electrons/electrons.irp.f b/src/electrons/electrons.irp.f new file mode 100644 index 00000000..30529c8c --- /dev/null +++ b/src/electrons/electrons.irp.f @@ -0,0 +1,15 @@ + BEGIN_PROVIDER [ integer, elec_num ] +&BEGIN_PROVIDER [ integer, elec_num_tab, (2)] + + implicit none + BEGIN_DOC + ! Numbers of alpha ("up") , beta ("down") and total electrons + END_DOC + PROVIDE ezfio_filename + + elec_num_tab(1) = elec_alpha_num + elec_num_tab(2) = elec_beta_num + elec_num = elec_alpha_num+elec_beta_num + +END_PROVIDER + diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats new file mode 100644 index 00000000..59bdad18 --- /dev/null +++ b/src/ezfio_files/00.create.bats @@ -0,0 +1,106 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run { + local INPUT=$1 + local EZ=${INPUT/.xyz/.ezfio} + local EZ=${EZ/.zmt/.ezfio} + local MULT=$2 + local CHARGE=$3 + local BASIS=$4 + if [[ -n $5 ]] ; then + local PSEUDO="-p $5" + fi + cp ${QP_ROOT}/tests/input/$INPUT . + rm -rf $EZ + qp create_ezfio \ + $INPUT --basis="$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ + qp edit --check + qp set scf_utils thresh_scf 1.e-12 + qp set ao_two_e_ints io_ao_two_e_integrals "Write" + qp set mo_two_e_ints io_mo_two_e_integrals "Write" +} + + +@test "C2H2" { + run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd +} + +@test "ClO" { + run clo.xyz 2 0 cc-pvdz +} + +@test "DHNO" { + run dhno.xyz 2 0 "chipman-dzp" +} + +@test "H3COH" { + run h3coh.xyz 1 0 6-31g +} + +@test "HCN" { + run hcn.xyz 1 0 aug-cc-pvdz +} + +@test "N2" { + run n2.xyz 1 0 cc-pvtz +} + +@test "SiH2_3B1" { + run sih2_3b1.xyz 3 0 6-31g +} + +@test "SO" { + run so.xyz 3 0 cc-pvdz_ecp_bfd bfd +} + +@test "CH4" { + run ch4.xyz 1 0 aug-cc-pvdz +} + +@test "CO2" { + run co2.xyz 1 0 cc-pvdz +} + +@test "F2" { + run f2.zmt 1 0 def2-tzvp +} + +@test "HCO" { + run hco.xyz 2 0 vdz_ahlrichs +} + +@test "NH3" { + run nh3.xyz 1 0 cc-pvtz +} + +@test "SiH3" { + run sih3.xyz 2 0 cc-pvdz_ecp_bfd bfd +} + +@test "ClF" { + run clf.xyz 1 0 cc-pvdz +} + +@test "H2O2" { + run h2o2.zmt 1 0 cc-pvdz +} + +@test "H2S" { + run h2s.xyz 1 0 cc-pvdz +} + +@test "N2H4" { + run n2h4.zmt 1 0 cc-pvdz +} + +@test "OH" { + run oh.xyz 2 0 aug-ano-pvdz_roos +} + +@test "SO2" { + run so2.xyz 1 0 cc-pvtz_ecp_bfd bfd +} + diff --git a/src/ezfio_files/01.convert.bats b/src/ezfio_files/01.convert.bats new file mode 100644 index 00000000..691ec340 --- /dev/null +++ b/src/ezfio_files/01.convert.bats @@ -0,0 +1,27 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run { + local INPUT=$1 + local EZ=$2 + cp ${QP_ROOT}/tests/input/$INPUT . + qp convert_output_to_ezfio $INPUT -o $EZ + qp set_file $EZ + qp edit --check + qp set scf_utils thresh_scf 1.e-12 +} + +@test "HBO GAMESS" { # 1.14107s + run hbo.gms.out hbo.ezfio +} + +@test "H2O G09" { # 1.19319s + run h2o.log h2o.ezfio +} + +@test "[Cu(NH3)4]2+ GAMESS" { # 1.38541s + run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio + qp set scf_utils thresh_scf 1.e-10 +} diff --git a/src/ezfio_files/NEED b/src/ezfio_files/NEED new file mode 100644 index 00000000..1a6f5980 --- /dev/null +++ b/src/ezfio_files/NEED @@ -0,0 +1 @@ +mpi diff --git a/src/ezfio_files/README.rst b/src/ezfio_files/README.rst new file mode 100644 index 00000000..bf3166de --- /dev/null +++ b/src/ezfio_files/README.rst @@ -0,0 +1,8 @@ +=========== +ezfio_files +=========== + +This modules essentially contains the name of the |EZFIO| directory in the +:c:data:`ezfio_filename` variable. This is read as the first argument of the +command-line, or as the :envvar:`QP_INPUT` environment variable. + diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f new file mode 100644 index 00000000..70277992 --- /dev/null +++ b/src/ezfio_files/ezfio.irp.f @@ -0,0 +1,52 @@ +BEGIN_PROVIDER [ character*(128), ezfio_filename ] + implicit none + BEGIN_DOC + ! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment + ! variable if it is set, or as the 1st argument of the command line. + END_DOC + + PROVIDE mpi_initialized + + ! Get the QPACKAGE_INPUT environment variable + call getenv('QPACKAGE_INPUT',ezfio_filename) + if (ezfio_filename == '') then + ! Get from the command line + integer :: iargc + call getarg(0,ezfio_filename) + if (iargc() /= 1) then + print *, 'Missing EZFIO file name in the command line:' + print *, trim(ezfio_filename)//' ' + stop 1 + endif + call getarg(1,ezfio_filename) + endif + + ! Check that file exists + logical :: exists + inquire(file=trim(ezfio_filename)//'/ezfio/creation',exist=exists) + if (.not.exists) then + print *, 'Error: file '//trim(ezfio_filename)//' does not exist' + stop 1 + endif + + call ezfio_set_file(ezfio_filename) + + ! Adjust out-of-memory killer flag such that the current process will be + ! killed first by the OOM killer, allowing compute nodes to survive + integer :: getpid + character*(64) :: command, pidc + write(pidc,*) getpid() + write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' + call system(command) + +END_PROVIDER + +BEGIN_PROVIDER [ character*(128), ezfio_work_dir ] + implicit none + BEGIN_DOC + ! EZFIO/work/ + END_DOC + call ezfio_set_work_empty(.False.) + ezfio_work_dir = trim(ezfio_filename)//'/work/' +END_PROVIDER + diff --git a/src/ezfio_files/get_unit_and_open.irp.f b/src/ezfio_files/get_unit_and_open.irp.f new file mode 100644 index 00000000..71bbc76c --- /dev/null +++ b/src/ezfio_files/get_unit_and_open.irp.f @@ -0,0 +1,59 @@ + +integer function getUnitAndOpen(f,mode) + implicit none + + BEGIN_DOC +! :f: +! file name +! +! :mode: +! 'R' : READ, UNFORMATTED +! 'W' : WRITE, UNFORMATTED +! 'r' : READ, FORMATTED +! 'w' : WRITE, FORMATTED +! 'a' : APPEND, FORMATTED +! 'x' : READ/WRITE, FORMATTED +! + END_DOC + + character*(*) :: f + character*(128) :: new_f + integer :: iunit + logical :: is_open, exists + character :: mode + + is_open = .True. + iunit = 20 + new_f = f + do while (is_open) + inquire(unit=iunit,opened=is_open) + if (.not.is_open) then + getUnitAndOpen = iunit + endif + iunit = iunit+1 + enddo + if (mode.eq.'r') then + inquire(file=f,exist=exists) + if (.not.exists) then + open(unit=getUnitAndOpen,file=f,status='NEW',action='WRITE',form='FORMATTED') + close(unit=getUnitAndOpen) + endif + open(unit=getUnitAndOpen,file=f,status='OLD',action='READ',form='FORMATTED') + else if (mode.eq.'R') then + inquire(file=f,exist=exists) + if (.not.exists) then + open(unit=getUnitAndOpen,file=f,status='NEW',action='WRITE',form='UNFORMATTED') + close(unit=getUnitAndOpen) + endif + open(unit=getUnitAndOpen,file=f,status='OLD',action='READ',form='UNFORMATTED') + else if (mode.eq.'W') then + open(unit=getUnitAndOpen,file=new_f,status='UNKNOWN',action='WRITE',form='UNFORMATTED') + else if (mode.eq.'w') then + open(unit=getUnitAndOpen,file=new_f,status='UNKNOWN',action='WRITE',form='FORMATTED') + else if (mode.eq.'a') then + open(unit=getUnitAndOpen,file=new_f,status='UNKNOWN',action='WRITE',position='APPEND',form='FORMATTED') + else if (mode.eq.'x') then + open(unit=getUnitAndOpen,file=new_f,form='FORMATTED') + endif +end function getUnitAndOpen + diff --git a/src/ezfio_files/lock.irp.f b/src/ezfio_files/lock.irp.f new file mode 100644 index 00000000..53a99254 --- /dev/null +++ b/src/ezfio_files/lock.irp.f @@ -0,0 +1,12 @@ +use omp_lib + +BEGIN_PROVIDER [ integer(omp_lock_kind), file_lock ] + use f77_zmq + implicit none + BEGIN_DOC + ! OpenMP Lock for I/O + END_DOC + call omp_init_lock(file_lock) +END_PROVIDER + + diff --git a/src/ezfio_files/output.irp.f b/src/ezfio_files/output.irp.f new file mode 100644 index 00000000..5526fae2 --- /dev/null +++ b/src/ezfio_files/output.irp.f @@ -0,0 +1,85 @@ + BEGIN_PROVIDER [ double precision, output_wall_time_0 ] +&BEGIN_PROVIDER [ double precision, output_cpu_time_0 ] + implicit none + BEGIN_DOC + ! Initial CPU and wall times when printing in the output files + END_DOC + call cpu_time(output_wall_time_0) + call wall_time(output_wall_time_0) +END_PROVIDER + + +subroutine write_time(iunit) + implicit none + BEGIN_DOC + ! Write a time stamp in the output for chronological reconstruction + END_DOC + integer, intent(in) :: iunit + double precision :: wt, ct + if (.not.mpi_master) then + return + endif + write(6,*) + call print_memory_usage() + call cpu_time(ct) + call wall_time(wt) + write(6,'(A,F14.6,A,F14.6,A)') & + '.. >>>>> [ WALL TIME: ', wt-output_wall_time_0, & + ' s ] [ CPU TIME: ', ct-output_cpu_time_0, ' s ] <<<<< ..' + write(6,*) +end + +subroutine write_double(iunit,value,label) + implicit none + BEGIN_DOC + ! Write a double precision value in output + END_DOC + if (.not.mpi_master) then + return + endif + integer, intent(in) :: iunit + double precision :: value + character*(*) :: label + character*(64), parameter :: f = '(A50,G24.16)' + character*(50) :: newlabel + write(newlabel,'(A,A)') '* ',trim(label) + write(6,f) newlabel, value +end + + +subroutine write_int(iunit,value,label) + implicit none + BEGIN_DOC + ! Write an integer value in output + END_DOC + if (.not.mpi_master) then + return + endif + integer, intent(in) :: iunit + integer :: value + character*(*) :: label + character*(64), parameter :: f = '(A50,I16)' + character*(50) :: newlabel + write(newlabel,'(A,A)') '* ',trim(label) + write(6,f) newlabel, value +end + + +subroutine write_bool(iunit,value,label) + implicit none + BEGIN_DOC + ! Write an logical value in output + END_DOC + if (.not.mpi_master) then + return + endif + integer, intent(in) :: iunit + logical :: value + character*(*) :: label + character*(64), parameter :: f = '(A50,L1)' + character*(50) :: newlabel + write(newlabel,'(A,A)') '* ',trim(label) + write(6,f) newlabel, value +end + + diff --git a/src/ezfio_files/q_package.ezfio_config b/src/ezfio_files/q_package.ezfio_config new file mode 100644 index 00000000..8c64c790 --- /dev/null +++ b/src/ezfio_files/q_package.ezfio_config @@ -0,0 +1,6 @@ +work + empty logical + +save + empty logical + diff --git a/src/ezfio_files/qp_stop.irp.f b/src/ezfio_files/qp_stop.irp.f new file mode 100644 index 00000000..c9bd9409 --- /dev/null +++ b/src/ezfio_files/qp_stop.irp.f @@ -0,0 +1,43 @@ + BEGIN_PROVIDER [ character*(128), qp_stop_filename ] +&BEGIN_PROVIDER [ character*(128), qp_kill_filename ] +&BEGIN_PROVIDER [ integer, qp_stop_variable ] + implicit none + BEGIN_DOC + ! Name of the file to check for qp stop + END_DOC + qp_stop_filename = trim(ezfio_filename)//'/work/qpstop' + qp_kill_filename = trim(ezfio_filename)//'/work/qpkill' + qp_stop_variable = 0 +END_PROVIDER + +logical function qp_stop() + implicit none + BEGIN_DOC +! Checks if the qp_stop command was invoked for the clean termination of the program + END_DOC + integer :: iunit + integer, external :: getUnitAndOpen + + if (qp_stop_variable == 0) then + + INQUIRE(FILE=trim(qp_kill_filename), EXIST=qp_stop) + if (qp_stop) then + qp_stop_variable = 1 + return + endif + + INQUIRE(FILE=trim(qp_stop_filename), EXIST=qp_stop) + if (qp_stop) then + iunit = getUnitAndOpen(trim(qp_stop_filename),'r') + close(iunit, STATUS='DELETE') + endif + + else + + qp_stop = .True. + + endif +end + + + diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats new file mode 100644 index 00000000..d6d63ff3 --- /dev/null +++ b/src/fci/40.fci.bats @@ -0,0 +1,168 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run() { + thresh=$2 + test_exe fci || skip + qp edit --check + qp set perturbation do_pt2 False + qp set determinants n_det_max 8000 + qp set determinants n_states 1 + qp set davidson threshold_davidson 1.e-10 + qp set davidson n_states_diag 8 + qp run fci + energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" + eq $energy1 $1 $thresh +} + + + + +@test "NH3" { # 10.6657s + qp set_file nh3.ezfio + qp set_mo_class --core="[1-4]" --act="[5-72]" + run -56.244753429144986 1.e-5 +} + +@test "DHNO" { # 11.4721s + qp set_file dhno.ezfio + qp set_mo_class --core="[1-7]" --act="[8-64]" + run -130.458875747063 1.e-5 +} + +@test "HCO" { # 12.2868s + qp set_file hco.ezfio + run -113.296806579881 1.e-05 +} + +@test "H2O2" { # 12.9214s + qp set_file h2o2.ezfio + qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" + run -151.004935161155 1.e-5 +} + +@test "HBO" { # 13.3144s + [[ -n $TRAVIS ]] && skip + qp set_file hbo.ezfio + run -100.212729100021 1.e-5 +} + +@test "H2O" { # 11.3727s + [[ -n $TRAVIS ]] && skip + qp set_file h2o.ezfio + run -76.2359268957699 1.e-5 +} + +@test "ClO" { # 13.3755s + [[ -n $TRAVIS ]] && skip + qp set_file clo.ezfio + run -534.546053053143 1.e-5 +} + +@test "SO" { # 13.4952s + [[ -n $TRAVIS ]] && skip + qp set_file so.ezfio + run -26.0083256834896 1.e-5 +} + +@test "H2S" { # 13.6745s + [[ -n $TRAVIS ]] && skip + qp set_file h2s.ezfio + run -398.859480581924 1.e-5 +} + +@test "OH" { # 13.865s + [[ -n $TRAVIS ]] && skip + qp set_file oh.ezfio + run -75.6119887538831 1.e-05 +} + +@test "SiH2_3B1" { # 13.938ss + [[ -n $TRAVIS ]] && skip + qp set_file sih2_3b1.ezfio + run -290.017539006762 1.e-5 +} + +@test "H3COH" { # 14.7299s + [[ -n $TRAVIS ]] && skip + qp set_file h3coh.ezfio + run -115.205054063687 1.e-5 +} + +@test "SiH3" { # 15.99s + [[ -n $TRAVIS ]] && skip + qp set_file sih3.ezfio + run -5.57267383364177 1.e-05 +} + +@test "CH4" { # 16.1612s + [[ -n $TRAVIS ]] && skip + qp set_file ch4.ezfio + qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" + run -40.2409672510721 1.e-5 +} + +@test "ClF" { # 16.8864s + [[ -n $TRAVIS ]] && skip + qp set_file clf.ezfio + run -559.168731496312 1.e-5 +} + +@test "SO2" { # 17.5645s + [[ -n $TRAVIS ]] && skip + qp set_file so2.ezfio + qp set_mo_class --core="[1-8]" --act="[9-87]" + run -41.5746938811597 1.e-5 +} + +@test "C2H2" { # 17.6827s + [[ -n $TRAVIS ]] && skip + qp set_file c2h2.ezfio + qp set_mo_class --act="[1-30]" --del="[31-36]" + run -12.365788387909 1.e-5 +} + +@test "N2" { # 18.0198s + [[ -n $TRAVIS ]] && skip + qp set_file n2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" + run -109.316843972685 1.e-5 +} + +@test "N2H4" { # 18.5006s + [[ -n $TRAVIS ]] && skip + qp set_file n2h4.ezfio + qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]" + run -111.367234092521 1.e-5 +} + +@test "CO2" { # 21.1748s + [[ -n $TRAVIS ]] && skip + qp set_file co2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" + run -187.968860407394 1.e-5 +} + +@test "F2" { # 21.331s + [[ -n $TRAVIS ]] && skip + qp set_file f2.ezfio + qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]" + run -199.068219028883 1.e-5 +} + +@test "[Cu(NH3)4]2+" { # 25.0417s + [[ -n $TRAVIS ]] && skip + qp set_file cu_nh3_4_2plus.ezfio + qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" + run -1862.98610987882 1.e-05 +} + +@test "HCN" { # 20.3273s + [[ -n $TRAVIS ]] && skip + qp set_file hcn.ezfio + qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" + run -93.0806630964871 1.e-5 +} + diff --git a/src/fci/EZFIO.cfg b/src/fci/EZFIO.cfg new file mode 100644 index 00000000..d5526673 --- /dev/null +++ b/src/fci/EZFIO.cfg @@ -0,0 +1,13 @@ +[energy] +type: double precision +doc: Calculated Selected |FCI| energy +interface: ezfio +size: (determinants.n_states) + +[energy_pt2] +type: double precision +doc: Calculated |FCI| energy + |PT2| +interface: ezfio +size: (determinants.n_states) + + diff --git a/src/fci/NEED b/src/fci/NEED new file mode 100644 index 00000000..f096d7ef --- /dev/null +++ b/src/fci/NEED @@ -0,0 +1,3 @@ +cipsi +selectors_full +generators_full diff --git a/src/fci/README.rst b/src/fci/README.rst new file mode 100644 index 00000000..603d492c --- /dev/null +++ b/src/fci/README.rst @@ -0,0 +1,50 @@ +=== +fci +=== + + +|CIPSI| algorithm in the full configuration interaction space. + + +The user point of view +---------------------- + +* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution, +* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO| + database. + + +The main keywords/options for this module are: + +* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`. + +* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops. + +* :option:`determinants n_states` : number of states to consider in the CIPSI calculation. + +* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder. + +.. note:: + For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` + wave functions as a guess. + +* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`. + +.. note:: + For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` + wave functions as a guess. + +* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity. + + + +The programmer point of view +---------------------------- + +This module have been created with the :ref:`cipsi` module. + +.. seealso:: + + The documentation of the :ref:`cipsi` module. + + diff --git a/src/fci/class.irp.f b/src/fci/class.irp.f new file mode 100644 index 00000000..425691ae --- /dev/null +++ b/src/fci/class.irp.f @@ -0,0 +1,10 @@ + BEGIN_PROVIDER [ logical, do_only_1h1p ] +&BEGIN_PROVIDER [ logical, do_ddci ] + implicit none + BEGIN_DOC + ! In the FCI case, all those are always false + END_DOC + do_only_1h1p = .False. + do_ddci = .False. +END_PROVIDER + diff --git a/src/fci/fci.irp.f b/src/fci/fci.irp.f new file mode 100644 index 00000000..40f683b2 --- /dev/null +++ b/src/fci/fci.irp.f @@ -0,0 +1,54 @@ +program fci + implicit none + BEGIN_DOC + ! Selected Full Configuration Interaction with stochastic selection + ! and PT2. + ! + ! This program performs a |CIPSI|-like selected |CI| using a + ! stochastic scheme for both the selection of the important Slater + ! determinants and the computation of the |PT2| correction. This + ! |CIPSI|-like algorithm will be performed for the lowest states of + ! the variational space (see :option:`determinants n_states`). The + ! |FCI| program will stop when reaching at least one the two following + ! conditions: + ! + ! * number of Slater determinants > :option:`determinants n_det_max` + ! * |PT2| < :option:`perturbation pt2_max` + ! + ! The following other options can be of interest: + ! + ! :option:`determinants read_wf` + ! When set to |false|, the program starts with a ROHF-like Slater + ! determinant as a guess wave function. When set to |true|, the + ! program starts with the wave function(s) stored in the |EZFIO| + ! directory as guess wave function(s). + ! + ! :option:`determinants s2_eig` + ! When set to |true|, the selection will systematically add all the + ! necessary Slater determinants in order to have a pure spin wave + ! function with an |S^2| value corresponding to + ! :option:`determinants expected_s2`. + ! + ! For excited states calculations, it is recommended to start with + ! :ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in + ! a restricted set of |MOs|, and to set :option:`determinants s2_eig` + ! to |true|. + ! + END_DOC + + if (.not.is_zmq_slave) then + PROVIDE psi_det psi_coef mo_two_e_integrals_in_map + + if (do_pt2) then + call run_stochastic_cipsi + else + call run_cipsi + endif + + else + PROVIDE mo_two_e_integrals_in_map + + call run_slave_cipsi + + endif +end diff --git a/src/fci/pt2.irp.f b/src/fci/pt2.irp.f new file mode 100644 index 00000000..4a555d69 --- /dev/null +++ b/src/fci/pt2.irp.f @@ -0,0 +1,52 @@ +program pt2 + implicit none + BEGIN_DOC + ! Second order perturbative correction to the wave function contained in the EZFIO directory. + ! + ! This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`). + ! + ! The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic + ! + ! error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`) + END_DOC + if (.not. is_zmq_slave) then + read_wf = .True. + threshold_generators = 1.d0 + SOFT_TOUCH read_wf threshold_generators + PROVIDE mo_two_e_integrals_in_map + PROVIDE psi_energy + call run + else + call run_slave_cipsi + endif +end + +subroutine run + implicit none + integer :: i,j,k + logical, external :: detEq + + double precision :: pt2(N_states) + integer :: degree + integer :: n_det_before, to_select + double precision :: threshold_davidson_in + + double precision :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm(N_states), rpt2(N_states) + + pt2(:) = 0.d0 + + E_CI_before(:) = psi_energy(:) + nuclear_repulsion + relative_error=PT2_relative_error + + call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & + norm,0) ! Stochastic PT2 + do k=1,N_states + rpt2(:) = pt2(:)/(1.d0 + norm(k)) + enddo + + call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + + call save_energy(E_CI_before,pt2) +end + + diff --git a/src/fci/save_energy.irp.f b/src/fci/save_energy.irp.f new file mode 100644 index 00000000..5dac8da9 --- /dev/null +++ b/src/fci/save_energy.irp.f @@ -0,0 +1,9 @@ +subroutine save_energy(E,pt2) + implicit none + BEGIN_DOC +! Saves the energy in |EZFIO|. + END_DOC + double precision, intent(in) :: E(N_states), pt2(N_states) + call ezfio_set_fci_energy(E(1:N_states)) + call ezfio_set_fci_energy_pt2(E(1:N_states)+pt2(1:N_states)) +end diff --git a/src/generators_cas/NEED b/src/generators_cas/NEED new file mode 100644 index 00000000..d3d4d2c7 --- /dev/null +++ b/src/generators_cas/NEED @@ -0,0 +1 @@ +determinants diff --git a/src/generators_cas/README.rst b/src/generators_cas/README.rst new file mode 100644 index 00000000..7a363c3c --- /dev/null +++ b/src/generators_cas/README.rst @@ -0,0 +1,12 @@ +============== +generators_cas +============== + +Module defining the generator determinants as those belonging to a |CAS|. +The |MOs| belonging to the |CAS| are those which were set as active with +the :ref:`qp_set_mo_class` command. + +This module is intended to be included in the :file:`NEED` file to define +the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance). + + diff --git a/src/generators_cas/generators.irp.f b/src/generators_cas/generators.irp.f new file mode 100644 index 00000000..c22eab51 --- /dev/null +++ b/src/generators_cas/generators.irp.f @@ -0,0 +1,83 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_generators ] + implicit none + BEGIN_DOC + ! Number of generator detetrminants + END_DOC + integer :: i,k,l + logical :: good + integer, external :: number_of_holes,number_of_particles + call write_time(6) + N_det_generators = 0 + do i=1,N_det + good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 ) + if (good) then + N_det_generators += 1 + endif + enddo + N_det_generators = max(N_det_generators,1) + call write_int(6,N_det_generators,'Number of generators') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] +&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] +&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + integer :: i, k, l, m + logical :: good + integer, external :: number_of_holes,number_of_particles + integer, allocatable :: nongen(:) + integer :: inongen + + allocate(nongen(N_det)) + + inongen = 0 + m=0 + do i=1,N_det + good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 ) + if (good) then + m = m+1 + psi_det_sorted_gen_order(i) = m + do k=1,N_int + psi_det_generators(k,1,m) = psi_det_sorted(k,1,i) + psi_det_generators(k,2,m) = psi_det_sorted(k,2,i) + enddo + psi_coef_generators(m,:) = psi_coef_sorted(i,:) + else + inongen += 1 + nongen(inongen) = i + endif + enddo + + psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators) + psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :) + do i=1,inongen + psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i + psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i)) + psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:) + end do +END_PROVIDER + +BEGIN_PROVIDER [ integer, size_select_max] + implicit none + BEGIN_DOC + ! Size of the select_max array + END_DOC + size_select_max = 10000 +END_PROVIDER + +BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] + implicit none + BEGIN_DOC + ! Memo to skip useless selectors + END_DOC + select_max = huge(1.d0) +END_PROVIDER + diff --git a/src/generators_full/NEED b/src/generators_full/NEED new file mode 100644 index 00000000..0cf7d3aa --- /dev/null +++ b/src/generators_full/NEED @@ -0,0 +1,2 @@ +determinants +hartree_fock diff --git a/src/generators_full/README.rst b/src/generators_full/README.rst new file mode 100644 index 00000000..4e59ee3b --- /dev/null +++ b/src/generators_full/README.rst @@ -0,0 +1,9 @@ +=============== +generators_full +=============== + +Module defining the generator determinants as all the determinants of the +variational space. + +This module is intended to be included in the :file:`NEED` file to define +a full set of generators. diff --git a/src/generators_full/generators.irp.f b/src/generators_full/generators.irp.f new file mode 100644 index 00000000..7f18947f --- /dev/null +++ b/src/generators_full/generators.irp.f @@ -0,0 +1,82 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_generators ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of generators is 1 : the + ! Hartree-Fock determinant + END_DOC + integer :: i + double precision :: norm + call write_time(6) + norm = 1.d0 + N_det_generators = N_det + do i=1,N_det + norm = norm - psi_average_norm_contrib_sorted(i) + if (norm - 1.d-10 < 1.d0 - threshold_generators) then + N_det_generators = i + exit + endif + enddo + N_det_generators = max(N_det_generators,1) + call write_int(6,N_det_generators,'Number of generators') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det) + psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states) + +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] +&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] + + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + psi_det_sorted_gen = psi_det_sorted + psi_coef_sorted_gen = psi_coef_sorted + psi_det_sorted_gen_order = psi_det_sorted_order +END_PROVIDER + + +BEGIN_PROVIDER [integer, degree_max_generators] + implicit none + BEGIN_DOC +! Max degree of excitation (respect to HF) of the generators + END_DOC + integer :: i,degree + degree_max_generators = 0 + do i = 1, N_det_generators + call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int) + if(degree .gt. degree_max_generators)then + degree_max_generators = degree + endif + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer, size_select_max] + implicit none + BEGIN_DOC + ! Size of the select_max array + END_DOC + size_select_max = 10000 +END_PROVIDER + +BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] + implicit none + BEGIN_DOC + ! Memo to skip useless selectors + END_DOC + select_max = huge(1.d0) +END_PROVIDER + diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats new file mode 100644 index 00000000..ae78309a --- /dev/null +++ b/src/hartree_fock/10.hf.bats @@ -0,0 +1,118 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + + +function run() { + thresh=1.e-8 + test_exe scf || skip + qp set_file $1 + qp edit --check + qp reset --mos + qp run scf + qp set_frozen_core + energy="$(ezfio get hartree_fock energy)" + eq $energy $2 $thresh +} + + +@test "SiH2_3B1" { # 0.539000 1.51094s + run sih2_3b1.ezfio -289.9654718650881 +} + +@test "SO" { # 0.539000 5.70403s + run so.ezfio -25.7175263371941 +} + +@test "HCO" { # 0.636700 1.55279s + run hco.ezfio -113.0862778269114 +} + +@test "HBO" { # 0.805600 1.4543s + run hbo.ezfio -100.018582259096 +} + +@test "H2S" { # 1.655600 4.21402s + run h2s.ezfio -398.6944130421982 +} + +@test "H3COH" { # 1.751000 2.13527s + run h3coh.ezfio -114.9865030596373 +} + +@test "H2O" { # 1.811100 1.84387s + run h2o.ezfio -0.760270218692179E+02 +} + +@test "H2O2" { # 2.217000 8.50267s + run h2o2.ezfio -150.7806608469964 +} + +@test "ClF" { # 2.797000 6.92182s + run clf.ezfio -558.8442570663570 +} + +@test "CO2" { # 2.811100 7.0952s + run co2.ezfio -187.6507108861204 +} + +@test "N2H4" { # 4.054600 10.0174s + run n2h4.ezfio -111.1799916679009 +} + +@test "ClO" { # 4.927400 7.63417s + run clo.ezfio -534.2496714154559 +} + +@test "F2" { # 5.070800 12.6665s + run f2.ezfio -198.7643578233773 +} + +@test "CH4" { # 5.994000 13.3753s + run ch4.ezfio -40.19961807784367 +} + +@test "HCN" { # 7.792500 8.51926s + run hcn.ezfio -92.88717500035233 +} + +@test "N2" { # 8.648100 13.754s + run n2.ezfio -108.9834897852979 +} + +@test "DHNO" { # 12.856700 16.5908s + run dhno.ezfio -130.427877782432 +} + +@test "NH3" { # 13.632200 34.7981s + run nh3.ezfio -56.21783428976567 +} + +@test "C2H2" { # 19.599000 37.7923s + run c2h2.ezfio -12.12144019495306 +} + + +@test "SiH3" { # 20.316100 54.0861s + [[ -n $TRAVIS ]] && skip + run sih3.ezfio -5.455398769158780 +} + +@test "OH" { # 32.042200 1.36478m + [[ -n $TRAVIS ]] && skip + run oh.ezfio -75.42025413469165 +} + +@test "[Cu(NH3)4]2+" { # 59.610100 4.18766m + [[ -n $TRAVIS ]] && skip + qp set_file cu_nh3_4_2plus.ezfio + qp set scf_utils thresh_scf 1.e-10 + run cu_nh3_4_2plus.ezfio -1862.97590358903 +} + +@test "SO2" { # 71.894900 3.22567m + [[ -n $TRAVIS ]] && skip + run so2.ezfio -41.55800190733211 +} + diff --git a/src/hartree_fock/EZFIO.cfg b/src/hartree_fock/EZFIO.cfg new file mode 100644 index 00000000..fcee8830 --- /dev/null +++ b/src/hartree_fock/EZFIO.cfg @@ -0,0 +1,5 @@ +[energy] +type: Threshold +doc: Energy HF +interface: ezfio + diff --git a/src/hartree_fock/NEED b/src/hartree_fock/NEED new file mode 100644 index 00000000..2b3fa238 --- /dev/null +++ b/src/hartree_fock/NEED @@ -0,0 +1,3 @@ +ao_one_e_ints +ao_two_e_ints +scf_utils diff --git a/src/hartree_fock/README.rst b/src/hartree_fock/README.rst new file mode 100644 index 00000000..213ae209 --- /dev/null +++ b/src/hartree_fock/README.rst @@ -0,0 +1,16 @@ +============ +hartree_fock +============ + + +The :ref:`scf` program performs *Restricted* Hartree-Fock +calculations (the spatial part of the |MOs| is common for alpha and beta +spinorbitals). + +The Hartree-Fock algorithm is a |SCF| and therefore is based on the +:ref:`module_scf_utils`` module. + +The Fock matrix is defined in :file:`hartree_fock fock_matrix_hf.irp.f`. + + + diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f new file mode 100644 index 00000000..fdc7a6e4 --- /dev/null +++ b/src/hartree_fock/fock_matrix_hf.irp.f @@ -0,0 +1,171 @@ + + BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ] + use map_module + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + double precision :: integral, c0, c1, c2 + double precision :: ao_two_e_integral, local_threshold + double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:) + double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:) + + ao_two_e_integral_alpha = 0.d0 + ao_two_e_integral_beta = 0.d0 + if (do_direct_integrals) then + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,keys,values,p,q,r,s,i0,j0,k0,l0, & + !$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, & + !$OMP local_threshold)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & + !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + allocate(keys(1), values(1)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + q = ao_num*ao_num*ao_num*ao_num + !$OMP DO SCHEDULE(static,64) + do p=1_8,q + call two_e_integrals_index_reverse(kk,ii,ll,jj,p) + if ( (kk(1)>ao_num).or. & + (ii(1)>ao_num).or. & + (jj(1)>ao_num).or. & + (ll(1)>ao_num) ) then + cycle + endif + k = kk(1) + i = ii(1) + l = ll(1) + j = jj(1) + + if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & + < ao_integrals_threshold) then + cycle + endif + local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) + if (local_threshold < ao_integrals_threshold) then + cycle + endif + i0 = i + j0 = j + k0 = k + l0 = l + values(1) = 0.d0 + local_threshold = ao_integrals_threshold/local_threshold + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l) + c1 = SCF_density_matrix_ao_alpha(k,i) + c2 = SCF_density_matrix_ao_beta(k,i) + if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then + cycle + endif + if (values(1) == 0.d0) then + values(1) = ao_two_e_integral(k0,l0,i0,j0) + endif + integral = c0 * values(1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + integral = values(1) + ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral + ao_two_e_integral_beta_tmp (l,j) -= c2 * integral + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + else + PROVIDE ao_two_e_integrals_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer(map_size_kind) :: i8 + integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer(cache_map_size_kind) :: n_elements_max, n_elements + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & + !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + !$OMP DO SCHEDULE(static,1) + do i8=0_8,ao_integrals_map%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) + do k1=1,n_elements + call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + integral = values(k1) + ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral + ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + + endif + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_ao_alpha(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j) + Fock_matrix_ao_beta (i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j) + enddo + enddo + +END_PROVIDER diff --git a/src/hartree_fock/hf_energy.irp.f b/src/hartree_fock/hf_energy.irp.f new file mode 100644 index 00000000..591a1e71 --- /dev/null +++ b/src/hartree_fock/hf_energy.irp.f @@ -0,0 +1,32 @@ +BEGIN_PROVIDER [double precision, extra_e_contrib_density] + implicit none + BEGIN_DOC +! Extra contribution to the SCF energy coming from the density. +! +! For a Hartree-Fock calculation: extra_e_contrib_density = 0 +! +! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential + END_DOC + extra_e_contrib_density = 0.D0 + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, HF_energy] +&BEGIN_PROVIDER [ double precision, HF_two_electron_energy] +&BEGIN_PROVIDER [ double precision, HF_one_electron_energy] + implicit none + BEGIN_DOC + ! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components. + END_DOC + integer :: i,j + HF_energy = nuclear_repulsion + do j=1,ao_num + do i=1,ao_num + HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) & + +ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) ) + HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) ) + enddo + enddo + HF_energy += HF_two_electron_energy + HF_one_electron_energy +END_PROVIDER + diff --git a/src/hartree_fock/scf.irp.f b/src/hartree_fock/scf.irp.f new file mode 100644 index 00000000..6ebb1b80 --- /dev/null +++ b/src/hartree_fock/scf.irp.f @@ -0,0 +1,86 @@ +program scf + BEGIN_DOC +! +! The :ref:`scf` program performs *Restricted* Hartree-Fock +! calculations (the spatial part of the |MOs| is common for alpha and beta +! spinorbitals). +! +! It performs the following actions: +! +! #. Compute/Read all the one- and two-electron integrals, and store them +! in memory +! #. Check in the |EZFIO| database if there is a set of |MOs|. +! If there is, it will read them as initial guess. Otherwise, it will +! create a guess. +! #. Perform the |SCF| iterations +! +! For the keywords related to the |SCF| procedure, see the ``scf_utils`` +! directory where you will find all options. +! +! At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, +! if the calculation crashes for any unexpected reason, the calculation +! can be restarted by running again the |SCF| with the same |EZFIO| +! database. +! +! To start again a fresh |SCF| calculation, the |MOs| can be reset by +! running the :ref:`qp_reset` command. +! +! The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ +! method. If the |SCF| does not converge, try again with a higher value of +! :option:`level_shift`. +! +! .. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +! .. _level-shifting: https://doi.org/10.1002/qua.560070407 +! + END_DOC + call create_guess + call orthonormalize_mos + call run +end + +subroutine create_guess + implicit none + BEGIN_DOC +! Create a MO guess if no MOs are present in the EZFIO directory + END_DOC + logical :: exists + PROVIDE ezfio_filename + call ezfio_has_mo_basis_mo_coef(exists) + if (.not.exists) then + if (mo_guess_type == "HCore") then + mo_coef = ao_ortho_lowdin_coef + TOUCH mo_coef + mo_label = 'Guess' + call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, & + size(mo_one_e_integrals,1), & + size(mo_one_e_integrals,2), & + mo_label,1,.false.) + SOFT_TOUCH mo_coef mo_label + else if (mo_guess_type == "Huckel") then + call huckel_guess + else + print *, 'Unrecognized MO guess type : '//mo_guess_type + stop 1 + endif + endif +end + +subroutine run + + BEGIN_DOC +! Run SCF calculation + END_DOC + + use bitmasks + implicit none + + integer :: i_it, i, j, k + + mo_label = "Orthonormalized" + + call Roothaan_Hall_SCF + call ezfio_set_hartree_fock_energy(SCF_energy) + +end + + diff --git a/src/iterations/EZFIO.cfg b/src/iterations/EZFIO.cfg new file mode 100644 index 00000000..2a5e94a7 --- /dev/null +++ b/src/iterations/EZFIO.cfg @@ -0,0 +1,24 @@ +[n_iter] +interface: ezfio +doc: Number of saved iterations +type:integer +default: 1 + +[n_det_iterations] +interface: ezfio, provider +doc: Number of determinants at each iteration +type: integer +size: (100) + +[energy_iterations] +interface: ezfio, provider +doc: The variational energy at each iteration +type: double precision +size: (determinants.n_states,100) + +[pt2_iterations] +interface: ezfio, provider +doc: The |PT2| correction at each iteration +type: double precision +size: (determinants.n_states,100) + diff --git a/src/iterations/NEED b/src/iterations/NEED new file mode 100644 index 00000000..e69de29b diff --git a/src/iterations/README.rst b/src/iterations/README.rst new file mode 100644 index 00000000..8ebd7231 --- /dev/null +++ b/src/iterations/README.rst @@ -0,0 +1,6 @@ +========== +iterations +========== + +Module which saves the computed energies for an extrapolation to +the |FCI| limit. diff --git a/src/iterations/io.irp.f b/src/iterations/io.irp.f new file mode 100644 index 00000000..821f5e84 --- /dev/null +++ b/src/iterations/io.irp.f @@ -0,0 +1,37 @@ +BEGIN_PROVIDER [ integer, n_iter ] + implicit none + BEGIN_DOC +! number of iterations + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + double precision :: zeros(N_states,100) + integer :: izeros(100) + zeros = 0.d0 + izeros = 0 + call ezfio_set_iterations_n_iter(0) + call ezfio_set_iterations_energy_iterations(zeros) + call ezfio_set_iterations_pt2_iterations(zeros) + call ezfio_set_iterations_n_det_iterations(izeros) + n_iter = 1 + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read n_iter with MPI' + endif + IRP_ENDIF + + call write_time(6) + +END_PROVIDER + diff --git a/src/iterations/iterations.irp.f b/src/iterations/iterations.irp.f new file mode 100644 index 00000000..f4c90769 --- /dev/null +++ b/src/iterations/iterations.irp.f @@ -0,0 +1,36 @@ +BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ] + implicit none + BEGIN_DOC + ! Extrapolated energy, using E_var = f(PT2) where PT2=0 + END_DOC + integer :: i + do i=1,min(N_states,N_det) + call extrapolate_data(N_iter, & + energy_iterations(i,1:N_iter), & + pt2_iterations(i,1:N_iter), & + extrapolated_energy(1:N_iter,i)) + enddo +END_PROVIDER + + +subroutine save_iterations(e_, pt2_,n_) + implicit none + BEGIN_DOC +! Update the energy in the EZFIO file. + END_DOC + integer, intent(in) :: n_ + double precision, intent(in) :: e_(N_states), pt2_(N_states) + + if (N_iter > 100) then + return + endif + + energy_iterations(1:N_states,N_iter) = e_(1:N_states) + pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states) + n_det_iterations(N_iter) = n_ + call ezfio_set_iterations_N_iter(N_iter) + call ezfio_set_iterations_energy_iterations(energy_iterations) + call ezfio_set_iterations_pt2_iterations(pt2_iterations) + call ezfio_set_iterations_n_det_iterations(n_det_iterations) +end + diff --git a/src/iterations/print_extrapolation.irp.f b/src/iterations/print_extrapolation.irp.f new file mode 100644 index 00000000..cb46fb67 --- /dev/null +++ b/src/iterations/print_extrapolation.irp.f @@ -0,0 +1,46 @@ +subroutine print_extrapolated_energy + implicit none + BEGIN_DOC +! Print the extrapolated energy in the output + END_DOC + + integer :: i,k + + if (N_iter< 2) then + return + endif + write(*,'(A)') '' + write(*,'(A)') 'Extrapolated energies' + write(*,'(A)') '------------------------' + write(*,'(A)') '' + + print *, '' + print *, 'State ', 1 + print *, '' + write(*,*) '=========== ', '===================' + write(*,*) 'minimum PT2 ', 'Extrapolated energy' + write(*,*) '=========== ', '===================' + do k=2,min(N_iter,8) + write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1) + enddo + write(*,*) '=========== ', '===================' + + do i=2, min(N_states,N_det) + print *, '' + print *, 'State ', i + print *, '' + write(*,*) '=========== ', '=================== ', '=================== ', '===================' + write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) ' + write(*,*) '=========== ', '=================== ', '=================== ', '===================' + do k=2,min(N_iter,8) + write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), & + extrapolated_energy(k,i) - extrapolated_energy(k,1), & + (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0 + enddo + write(*,*) '=========== ', '=================== ', '=================== ', '===================' + enddo + + print *, '' + +end subroutine + diff --git a/src/iterations/print_summary.irp.f b/src/iterations/print_summary.irp.f new file mode 100644 index 00000000..a8037982 --- /dev/null +++ b/src/iterations/print_summary.irp.f @@ -0,0 +1,101 @@ +subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_) + implicit none + BEGIN_DOC +! Print the extrapolated energy in the output + END_DOC + + integer, intent(in) :: n_det_, n_occ_pattern_, n_st + double precision, intent(in) :: e_(n_st), pt2_(n_st), variance_(n_st), norm_(n_st), error_(n_st), s2_(n_st) + integer :: i, k + integer :: N_states_p + character*(9) :: pt2_string + character*(512) :: fmt + double precision :: f(n_st) + + if (do_pt2) then + pt2_string = ' ' + else + pt2_string = '(approx)' + endif + + N_states_p = min(N_det_,n_st) + + do i=1,N_states_p + f(i) = 1.d0/(1.d0+norm_(i)) + enddo + + print *, '' + print '(A,I12)', 'Summary at N_det = ', N_det_ + print '(A)', '-----------------------------------' + print *, '' + + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' + write(*,fmt) ('State',k, k=1,N_states_p) + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' + write(*,fmt) '# E ', e_(1:N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) + write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 + endif + write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))' + write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p) + write(*,'(A)') '#' + write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p) + write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), & + dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p) + write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1))*27.211396641308d0, & + dsqrt(error_(k)*error_(k)+error_(1)*error_(1))*27.211396641308d0, k=1,N_states_p) + endif + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + print *, '' + + print *, 'N_det = ', N_det_ + print *, 'N_states = ', n_st + if (s2_eig) then + print *, 'N_sop = ', N_occ_pattern_ + endif + print *, '' + + do k=1, N_states_p + print*,'* State ',k + print *, '< S^2 > = ', s2_(k) + print *, 'E = ', e_(k) + print *, 'Variance = ', variance_(k) + print *, 'PT norm = ', dsqrt(norm_(k)) + print *, 'PT2 = ', pt2_(k) + print *, 'rPT2 = ', pt2_(k)*f(k) + print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k) + print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(k) + print *, '' + enddo + + print *, '-----' + if(n_st.gt.1)then + print *, 'Variational Energy difference (au | eV)' + do i=2, N_states_p + print*,'Delta E = ', (e_(i) - e_(1)), & + (e_(i) - e_(1)) * 27.211396641308d0 + enddo + print *, '-----' + print*, 'Variational + perturbative Energy difference (au | eV)' + do i=2, N_states_p + print*,'Delta E = ', (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))), & + (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0 + enddo + print *, '-----' + print*, 'Variational + renormalized perturbative Energy difference (au | eV)' + do i=2, N_states_p + print*,'Delta E = ', (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))), & + (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))) * 27.211396641308d0 + enddo + endif + +end subroutine + diff --git a/src/kohn_sham/NEED b/src/kohn_sham/NEED new file mode 100644 index 00000000..e0831072 --- /dev/null +++ b/src/kohn_sham/NEED @@ -0,0 +1,2 @@ +dft_utils_one_e +scf_utils diff --git a/src/kohn_sham/README.rst b/src/kohn_sham/README.rst new file mode 100644 index 00000000..a6dba495 --- /dev/null +++ b/src/kohn_sham/README.rst @@ -0,0 +1,41 @@ +========= +kohn_sham +========= + + +The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. +It performs the following actions: + +#. Compute/Read all the one- and two-electron integrals, and store them in memory +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations + +The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f` +For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. +The main are: + +#. :option:`scf_utils thresh_scf` +#. :option:`scf_utils level_shift` + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + + + + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + diff --git a/src/kohn_sham/fock_matrix_ks.irp.f b/src/kohn_sham/fock_matrix_ks.irp.f new file mode 100644 index 00000000..449fcef3 --- /dev/null +++ b/src/kohn_sham/fock_matrix_ks.irp.f @@ -0,0 +1,201 @@ + + + BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ] + use map_module + implicit none + BEGIN_DOC + ! Alpha Fock matrix in ao basis set + END_DOC + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + double precision :: integral, c0, c1, c2 + double precision :: ao_two_e_integral, local_threshold + double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:) + double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_beta_tmp + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_alpha_tmp + + ao_two_e_integral_alpha = 0.d0 + ao_two_e_integral_beta = 0.d0 + if (do_direct_integrals) then + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & + !$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, & + !$OMP local_threshold)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & + !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + allocate(keys(1), values(1)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + q = ao_num*ao_num*ao_num*ao_num + !$OMP DO SCHEDULE(dynamic) + do p=1_8,q + call two_e_integrals_index_reverse(kk,ii,ll,jj,p) + if ( (kk(1)>ao_num).or. & + (ii(1)>ao_num).or. & + (jj(1)>ao_num).or. & + (ll(1)>ao_num) ) then + cycle + endif + k = kk(1) + i = ii(1) + l = ll(1) + j = jj(1) + + if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & + < ao_integrals_threshold) then + cycle + endif + local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) + if (local_threshold < ao_integrals_threshold) then + cycle + endif + i0 = i + j0 = j + k0 = k + l0 = l + values(1) = 0.d0 + local_threshold = ao_integrals_threshold/local_threshold + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l) + c1 = SCF_density_matrix_ao_alpha(k,i) + c2 = SCF_density_matrix_ao_beta(k,i) + if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then + cycle + endif + if (values(1) == 0.d0) then + values(1) = ao_two_e_integral(k0,l0,i0,j0) + endif + integral = c0 * values(1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + integral = values(1) + ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral + ao_two_e_integral_beta_tmp (l,j) -= c2 * integral + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + !$OMP END CRITICAL + !$OMP CRITICAL + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + else + PROVIDE ao_two_e_integrals_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer*8 :: i8 + integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer(cache_map_size_kind) :: n_elements_max, n_elements + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + + + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & + !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta,HF_exchange) + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + !$OMP DO SCHEDULE(dynamic,64) + !DIR$ NOVECTOR + do i8=0_8,ao_integrals_map%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) + do k1=1,n_elements + call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + integral = values(k1) + ao_two_e_integral_alpha_tmp(l,j) -= HF_exchange * (SCF_density_matrix_ao_alpha(k,i) * integral) + ao_two_e_integral_beta_tmp (l,j) -= HF_exchange * (SCF_density_matrix_ao_beta (k,i) * integral) + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + !$OMP END CRITICAL + !$OMP CRITICAL + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + + endif + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Alpha Fock matrix in ao basis set + END_DOC + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_ao_alpha(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j) + Fock_matrix_ao_beta(i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Mono electronic an Coulomb matrix in ao basis set + END_DOC + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j) + Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j) + enddo + enddo + +END_PROVIDER + diff --git a/src/kohn_sham/ks_enery.irp.f b/src/kohn_sham/ks_enery.irp.f new file mode 100644 index 00000000..9d329614 --- /dev/null +++ b/src/kohn_sham/ks_enery.irp.f @@ -0,0 +1,43 @@ + BEGIN_PROVIDER [ double precision, KS_energy] +&BEGIN_PROVIDER [ double precision, two_e_energy] +&BEGIN_PROVIDER [ double precision, one_e_energy] +&BEGIN_PROVIDER [ double precision, Fock_matrix_energy] +&BEGIN_PROVIDER [ double precision, trace_potential_xc ] + implicit none + BEGIN_DOC + ! Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + END_DOC + + integer :: i,j + double precision :: accu_mono,accu_fock + KS_energy = nuclear_repulsion + one_e_energy = 0.d0 + two_e_energy = 0.d0 + Fock_matrix_energy = 0.d0 + trace_potential_xc = 0.d0 + do j=1,ao_num + do i=1,ao_num + Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + & + Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j) + two_e_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) & + +ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) ) + one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) ) + trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j) + enddo + enddo + + KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_e_energy +END_PROVIDER + +BEGIN_PROVIDER [double precision, extra_e_contrib_density] + implicit none + BEGIN_DOC +! Extra contribution to the SCF energy coming from the density. +! +! For a Hartree-Fock calculation: extra_e_contrib_density = 0 +! +! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential + END_DOC + extra_e_contrib_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc +END_PROVIDER + diff --git a/src/kohn_sham/ks_scf.irp.f b/src/kohn_sham/ks_scf.irp.f new file mode 100644 index 00000000..891a1285 --- /dev/null +++ b/src/kohn_sham/ks_scf.irp.f @@ -0,0 +1,97 @@ +program ks_scf + BEGIN_DOC +! Produce `Kohn_Sham` MO orbital +! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +! output: kohn_sham.energy +! optional: mo_basis.mo_coef + END_DOC + + io_mo_one_e_integrals = "None" + touch io_mo_one_e_integrals + io_ao_one_e_integrals = "None" + touch io_ao_one_e_integrals + density_for_dft ="KS" + touch density_for_dft + print*, '**************************' + print*, 'mu_erf_dft = ',mu_erf_dft + print*, '**************************' + call check_coherence_functional + call create_guess + call orthonormalize_mos + call run +end + +subroutine check_coherence_functional + implicit none + integer :: ifound_x,ifound_c + if(exchange_functional.eq."None")then + ifound_x = 1 + else + ifound_x = index(exchange_functional,"short_range") + endif + + if(correlation_functional.eq."None")then + ifound_c = 1 + else + ifound_c = index(correlation_functional,"short_range") + endif + print*,ifound_x,ifound_c + if(ifound_x .eq.0 .or. ifound_c .eq. 0)then + print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR ' + print*,'exchange_functional is ',exchange_functional + print*,'correlation_functional is ',correlation_functional + print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals' + print*,'or switch to the KS_SCF program that uses regular functionals' + stop + endif + +end + + + +subroutine create_guess + implicit none + BEGIN_DOC +! Create a MO guess if no MOs are present in the EZFIO directory + END_DOC + logical :: exists + PROVIDE ezfio_filename + call ezfio_has_mo_basis_mo_coef(exists) + if (.not.exists) then + if (mo_guess_type == "HCore") then + mo_coef = ao_ortho_lowdin_coef + TOUCH mo_coef + mo_label = 'Guess' + call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.) + SOFT_TOUCH mo_coef mo_label + else if (mo_guess_type == "Huckel") then + call huckel_guess + else + print *, 'Unrecognized MO guess type : '//mo_guess_type + stop 1 + endif + endif +end + +subroutine run + + BEGIN_DOC +! Run SCF calculation + END_DOC + + use bitmasks + implicit none + + double precision :: EHF + + EHF = KS_energy + + mo_label = "Orthonormalized" + +! Choose SCF algorithm + + call Roothaan_Hall_SCF + +end + + diff --git a/src/kohn_sham/pot_functionals.irp.f b/src/kohn_sham/pot_functionals.irp.f new file mode 100644 index 00000000..f89ffa18 --- /dev/null +++ b/src/kohn_sham/pot_functionals.irp.f @@ -0,0 +1,25 @@ + BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)] +&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)] + implicit none + integer :: i,j,k,l + ao_potential_alpha_xc = 0.d0 + ao_potential_beta_xc = 0.d0 + do i = 1, ao_num + do j = 1, ao_num + ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1) + ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_exchange_dft] + implicit none + e_exchange_dft = energy_x(1) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_correlation_dft] + implicit none + e_correlation_dft = energy_c(1) + +END_PROVIDER diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats new file mode 100644 index 00000000..27ef2084 --- /dev/null +++ b/src/kohn_sham_rs/61.rsks.bats @@ -0,0 +1,41 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + + +function run() { + thresh=1.e-8 + functional=$2 + qp set_file $1 + qp edit --check + qp set determinants n_states 1 + qp set scf_utils thresh_scf 1.e-10 + qp set dft_keywords exchange_functional $functional + qp set dft_keywords correlation_functional $functional + qp set ao_two_e_erf_ints mu_erf 0.5 + qp set becke_numerical_grid grid_type_sgn 1 + qp_reset --mos $1 + qp run rs_ks_scf + energy="$(ezfio get kohn_sham_rs energy)" + eq $energy $3 $thresh +} + + +@test "H3COH" { + run h3coh.ezfio short_range_PBE -115.50238225208 +} + +@test "HCN" { + run hcn.ezfio short_range_PBE -93.26674673761752 +} + +@test "N2" { + run n2.ezfio short_range_PBE -109.404692225719 +} + +@test "SiH2_3B1" { + run sih2_3b1.ezfio short_range_LDA -289.4398733527755 +} + + diff --git a/src/kohn_sham_rs/EZFIO.cfg b/src/kohn_sham_rs/EZFIO.cfg new file mode 100644 index 00000000..020d6564 --- /dev/null +++ b/src/kohn_sham_rs/EZFIO.cfg @@ -0,0 +1,5 @@ +[energy] +type: Threshold +doc: Energy range separated hybrid +interface: ezfio + diff --git a/src/kohn_sham_rs/NEED b/src/kohn_sham_rs/NEED new file mode 100644 index 00000000..8f54ae12 --- /dev/null +++ b/src/kohn_sham_rs/NEED @@ -0,0 +1,2 @@ +dft_utils_one_e +scf_utils diff --git a/src/kohn_sham_rs/README.rst b/src/kohn_sham_rs/README.rst new file mode 100644 index 00000000..78082a79 --- /dev/null +++ b/src/kohn_sham_rs/README.rst @@ -0,0 +1,40 @@ +============ +kohn_sham_rs +============ + + +The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange. +The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals. + +The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. +It performs the following actions: + +#. Compute/Read all the one- and two-electron integrals, and store them in memory +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations + +The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f` +For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. +The main are: +# :option:`scf_utils thresh_scf` +# :option:`scf_utils level_shift` + + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + + + diff --git a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f new file mode 100644 index 00000000..6bc0a715 --- /dev/null +++ b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f @@ -0,0 +1,241 @@ + BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ] + use map_module + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + double precision :: integral, c0, c1, c2 + double precision :: ao_two_e_integral, local_threshold + double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:) + double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_beta_tmp + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_two_e_integral_alpha_tmp + + ao_two_e_integral_alpha = 0.d0 + ao_two_e_integral_beta = 0.d0 + if (do_direct_integrals) then + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & + !$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, & + !$OMP local_threshold)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & + !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + allocate(keys(1), values(1)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + q = ao_num*ao_num*ao_num*ao_num + !$OMP DO SCHEDULE(static,64) + do p=1_8,q + call two_e_integrals_index_reverse(kk,ii,ll,jj,p) + if ( (kk(1)>ao_num).or. & + (ii(1)>ao_num).or. & + (jj(1)>ao_num).or. & + (ll(1)>ao_num) ) then + cycle + endif + k = kk(1) + i = ii(1) + l = ll(1) + j = jj(1) + + if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & + < ao_integrals_threshold) then + cycle + endif + local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) + if (local_threshold < ao_integrals_threshold) then + cycle + endif + i0 = i + j0 = j + k0 = k + l0 = l + values(1) = 0.d0 + local_threshold = ao_integrals_threshold/local_threshold + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l) + c1 = SCF_density_matrix_ao_alpha(k,i) + c2 = SCF_density_matrix_ao_beta(k,i) + if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then + cycle + endif + if (values(1) == 0.d0) then + values(1) = ao_two_e_integral(k0,l0,i0,j0) + endif + integral = c0 * values(1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + integral = values(1) + ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral + ao_two_e_integral_beta_tmp (l,j) -= c2 * integral + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + else + PROVIDE ao_two_e_integrals_in_map + PROVIDE ao_two_e_integrals_erf_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer*8 :: i8 + integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer(cache_map_size_kind) :: n_elements_max, n_elements + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + integer(cache_map_size_kind) :: n_elements_max_erf, n_elements_erf + integer(key_kind), allocatable :: keys_erf(:) + double precision, allocatable :: values_erf(:) + + !$OMP PARALLEL DEFAULT(NONE) if (ao_num > 100) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & + !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + !$OMP DO SCHEDULE(static,1) + !DIR$ NOVECTOR + do i8=0_8,ao_integrals_map%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) + do k1=1,n_elements + call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1) + ao_two_e_integral_alpha_tmp(i,j) += integral + ao_two_e_integral_beta_tmp (i,j) += integral + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + + !$OMP PARALLEL DEFAULT(NONE) if (ao_num > 100) & + !$OMP PRIVATE(i,j,l,k1,k,integral_erf,ii,jj,kk,ll,i8,keys_erf,values_erf,n_elements_max_erf, & + !$OMP n_elements_erf,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& + !$OMP ao_integrals_erf_map, ao_two_e_integral_alpha, ao_two_e_integral_beta) + + + call get_cache_map_n_elements_max(ao_integrals_erf_map,n_elements_max_erf) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + allocate(keys_Erf(n_elements_max_erf), values_erf(n_elements_max_erf)) + + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + !$OMP DO SCHEDULE(static,1) + !DIR$ NOVECTOR + do i8=0_8,ao_integrals_erf_map%map_size + n_elements_erf = n_elements_max_erf + call get_cache_map(ao_integrals_erf_map,i8,keys_erf,values_erf,n_elements_erf) + do k1=1,n_elements_erf + call two_e_integrals_index_reverse(kk,ii,ll,jj,keys_erf(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + double precision :: integral_erf + integral_erf = values_erf(k1) + ao_two_e_integral_alpha_tmp(l,j) -= (SCF_density_matrix_ao_alpha(k,i) * integral_erf) + ao_two_e_integral_beta_tmp (l,j) -= (SCF_density_matrix_ao_beta (k,i) * integral_erf) + enddo + enddo + enddo + + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha = ao_two_e_integral_alpha + ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta = ao_two_e_integral_beta + ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + deallocate(keys_erf,values_erf) + !$OMP END PARALLEL + + endif + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_ao_alpha(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j) + Fock_matrix_ao_beta (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Mono electronic an Coulomb matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_alpha_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_alpha(i,j) + Fock_matrix_beta_no_xc_ao(i,j) = ao_one_e_integrals(i,j) + ao_two_e_integral_beta (i,j) + enddo + enddo + +END_PROVIDER + diff --git a/src/kohn_sham_rs/pot_functionals.irp.f b/src/kohn_sham_rs/pot_functionals.irp.f new file mode 100644 index 00000000..f89ffa18 --- /dev/null +++ b/src/kohn_sham_rs/pot_functionals.irp.f @@ -0,0 +1,25 @@ + BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)] +&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)] + implicit none + integer :: i,j,k,l + ao_potential_alpha_xc = 0.d0 + ao_potential_beta_xc = 0.d0 + do i = 1, ao_num + do j = 1, ao_num + ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1) + ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_exchange_dft] + implicit none + e_exchange_dft = energy_x(1) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_correlation_dft] + implicit none + e_correlation_dft = energy_c(1) + +END_PROVIDER diff --git a/src/kohn_sham_rs/rs_ks_energy.irp.f b/src/kohn_sham_rs/rs_ks_energy.irp.f new file mode 100644 index 00000000..420ff768 --- /dev/null +++ b/src/kohn_sham_rs/rs_ks_energy.irp.f @@ -0,0 +1,42 @@ + BEGIN_PROVIDER [ double precision, RS_KS_energy ] +&BEGIN_PROVIDER [ double precision, two_e_energy] +&BEGIN_PROVIDER [ double precision, one_e_energy] +&BEGIN_PROVIDER [ double precision, Fock_matrix_energy] +&BEGIN_PROVIDER [ double precision, trace_potential_xc ] + implicit none + BEGIN_DOC + ! Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + END_DOC + RS_KS_energy = nuclear_repulsion + + integer :: i,j + double precision :: accu_mono,accu_fock + one_e_energy = 0.d0 + two_e_energy = 0.d0 + Fock_matrix_energy = 0.d0 + trace_potential_xc = 0.d0 + do j=1,ao_num + do i=1,ao_num + Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + & + Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j) + two_e_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) & + +ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) ) + one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) ) + trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j) + enddo + enddo + RS_KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_e_energy +END_PROVIDER + +BEGIN_PROVIDER [double precision, extra_e_contrib_density] + implicit none + BEGIN_DOC +! Extra contribution to the SCF energy coming from the density. +! +! For a Hartree-Fock calculation: extra_e_contrib_density = 0 +! +! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential + END_DOC + extra_e_contrib_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc +END_PROVIDER + diff --git a/src/kohn_sham_rs/rs_ks_scf.irp.f b/src/kohn_sham_rs/rs_ks_scf.irp.f new file mode 100644 index 00000000..89ea324c --- /dev/null +++ b/src/kohn_sham_rs/rs_ks_scf.irp.f @@ -0,0 +1,108 @@ +program rs_ks_scf + BEGIN_DOC +! Produce `Range_separated_Kohn_Sham` MO orbital +! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +! output: kohn_sham.energy +! optional: mo_basis.mo_coef + END_DOC + + io_mo_one_e_integrals = "None" + touch io_mo_one_e_integrals + io_ao_one_e_integrals = "None" + touch io_ao_one_e_integrals + + read_wf = .False. + density_for_dft ="KS" + touch density_for_dft + print*, '**************************' + print*, 'mu_erf_dft = ',mu_erf_dft + print*, '**************************' + call check_coherence_functional + call create_guess + call orthonormalize_mos + call run +end + +subroutine check_coherence_functional + implicit none + integer :: ifound_x,ifound_c + if(exchange_functional.eq."None")then + ifound_x = 1 + else + ifound_x = index(exchange_functional,"short_range") + endif + + if(correlation_functional.eq."None")then + ifound_c = 1 + else + ifound_c = index(correlation_functional,"short_range") + endif + print*,ifound_x,ifound_c + if(ifound_x .eq.0 .or. ifound_c .eq. 0)then + print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR ' + print*,'exchange_functional is ',exchange_functional + print*,'correlation_functional is ',correlation_functional + print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals' + print*,'or switch to the KS_SCF program that uses regular functionals' + stop + endif + +end + + +subroutine create_guess + implicit none + BEGIN_DOC +! Create a MO guess if no MOs are present in the EZFIO directory + END_DOC + logical :: exists + PROVIDE ezfio_filename + call ezfio_has_mo_basis_mo_coef(exists) + if (.not.exists) then + print*,'Creating a guess for the MOs' + print*,'mo_guess_type = ',mo_guess_type + if (mo_guess_type == "HCore") then + mo_coef = ao_ortho_lowdin_coef + TOUCH mo_coef + mo_label = 'Guess' + call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.) + SOFT_TOUCH mo_coef mo_label + else if (mo_guess_type == "Huckel") then + call huckel_guess + else + print *, 'Unrecognized MO guess type : '//mo_guess_type + stop 1 + endif + endif +end + +subroutine run + + BEGIN_DOC +! Run SCF calculation + END_DOC + + use bitmasks + implicit none + + double precision :: EHF + + EHF = RS_KS_energy + + mo_label = "Orthonormalized" + + level_shift += 1.d0 + touch level_shift + call Roothaan_Hall_SCF + call ezfio_set_kohn_sham_rs_energy(SCF_energy) + + write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy + write(*, '(A22,X,F16.10)') 'two_e_energy = ',two_e_energy + write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft + write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft + write(*, '(A22,X,F16.10)') 'Fock_matrix_energy = ',Fock_matrix_energy + + +end + + diff --git a/src/mo_basis/EZFIO.cfg b/src/mo_basis/EZFIO.cfg new file mode 100644 index 00000000..126705bf --- /dev/null +++ b/src/mo_basis/EZFIO.cfg @@ -0,0 +1,33 @@ +[mo_num] +type: integer +doc: Total number of |MOs| +interface: ezfio + +[mo_coef] +type: double precision +doc: Coefficient of the i-th |AO| on the j-th |MO| +interface: ezfio +size: (ao_basis.ao_num,mo_basis.mo_num) + +[mo_label] +type: character*(64) +doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*) +interface: ezfio + +[mo_occ] +type: double precision +doc: |MO| occupation numbers +interface: ezfio +size: (mo_basis.mo_num) + +[mo_class] +type: MO_class +doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` +interface: ezfio, provider +size: (mo_basis.mo_num) + +[ao_md5] +type: character*(32) +doc: MD5 checksum characterizing the |AO| basis set. +interface: ezfio + diff --git a/src/mo_basis/NEED b/src/mo_basis/NEED new file mode 100644 index 00000000..1a6a943c --- /dev/null +++ b/src/mo_basis/NEED @@ -0,0 +1,3 @@ +ao_basis +ao_one_e_ints +electrons diff --git a/src/mo_basis/README.rst b/src/mo_basis/README.rst new file mode 100644 index 00000000..e3cf8dff --- /dev/null +++ b/src/mo_basis/README.rst @@ -0,0 +1,24 @@ +======== +mo_basis +======== + +Molecular orbitals are expressed as + +.. math:: + + \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) + + +where :math:`\chi_k` are *normalized* atomic basis functions. + +The current set of |MOs| has a label `mo_label`. +When the orbitals are modified, the label should also be updated to keep +everything consistent. + +When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database +is copied in the :file:`save` directory, named by the current `mo_label`. All +this is done with the script named :file:`save_current_mos.sh` in the +:file:`$QP_ROOT/scripts` directory. + + + diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f new file mode 100644 index 00000000..1380ee09 --- /dev/null +++ b/src/mo_basis/mos.irp.f @@ -0,0 +1,295 @@ +BEGIN_PROVIDER [ integer, mo_num ] + implicit none + BEGIN_DOC + ! Number of MOs + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + call ezfio_has_mo_basis_mo_num(has) + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_num with MPI' + endif + IRP_ENDIF + if (.not.has) then + mo_num = ao_ortho_canonical_num + else + if (mpi_master) then + call ezfio_get_mo_basis_mo_num(mo_num) + endif + IRP_IF MPI + call MPI_BCAST( mo_num, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_num with MPI' + endif + IRP_ENDIF + endif + call write_int(6,mo_num,'mo_num') + ASSERT (mo_num > 0) + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ] + implicit none + BEGIN_DOC + ! Molecular orbital coefficients on |AO| basis set + ! + ! mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo + ! + ! mo_label : Label characterizing the MOS (local, canonical, natural, etc) + END_DOC + integer :: i, j + double precision, allocatable :: buffer(:,:) + logical :: exists + PROVIDE ezfio_filename + + + if (mpi_master) then + ! Coefs + call ezfio_has_mo_basis_mo_coef(exists) + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_coef with MPI' + endif + IRP_ENDIF + + if (exists) then + if (mpi_master) then + call ezfio_get_mo_basis_mo_coef(mo_coef) + write(*,*) 'Read mo_coef' + endif + IRP_IF MPI + call MPI_BCAST( mo_coef, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_coef with MPI' + endif + IRP_ENDIF + else + ! Orthonormalized AO basis + do i=1,mo_num + do j=1,ao_num + mo_coef(j,i) = ao_ortho_canonical_coef(j,i) + enddo + enddo + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ] + implicit none + BEGIN_DOC + ! |MO| coefficients in orthogonalized |AO| basis + ! + ! $C^{-1}.C_{mo}$ + END_DOC + call dgemm('N','N',ao_num,mo_num,ao_num,1.d0, & + ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),& + mo_coef, size(mo_coef,1), 0.d0, & + mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1)) + +END_PROVIDER + +BEGIN_PROVIDER [ character*(64), mo_label ] + implicit none + BEGIN_DOC + ! |MO| coefficients on |AO| basis set + ! + ! mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO| + ! + ! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc) + END_DOC + + logical :: exists + PROVIDE ezfio_filename + if (mpi_master) then + call ezfio_has_mo_basis_mo_label(exists) + if (exists) then + call ezfio_get_mo_basis_mo_label(mo_label) + mo_label = trim(mo_label) + else + mo_label = 'no_label' + endif + write(*,*) '* mo_label ', trim(mo_label) + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( mo_label, 64, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_label with MPI' + endif + IRP_ENDIF + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_num,ao_num) ] + implicit none + BEGIN_DOC + ! |MO| coefficients on |AO| basis set + END_DOC + integer :: i, j + + do j=1,ao_num + do i=1,mo_num + mo_coef_transp(i,j) = mo_coef(j,i) + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, mo_occ, (mo_num) ] + implicit none + BEGIN_DOC + ! |MO| occupation numbers + END_DOC + PROVIDE ezfio_filename elec_beta_num elec_alpha_num + if (mpi_master) then + logical :: exists + call ezfio_has_mo_basis_mo_occ(exists) + if (exists) then + call ezfio_get_mo_basis_mo_occ(mo_occ) + else + mo_occ = 0.d0 + integer :: i + do i=1,elec_beta_num + mo_occ(i) = 2.d0 + enddo + do i=elec_beta_num+1,elec_alpha_num + mo_occ(i) = 1.d0 + enddo + endif + write(*,*) 'Read mo_occ' + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( mo_occ, mo_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read mo_occ with MPI' + endif + IRP_ENDIF + +END_PROVIDER + + +subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo) + implicit none + BEGIN_DOC + ! Transform A from the |AO| basis to the |MO| basis + ! + ! $C^\dagger.A_{ao}.C$ + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_ao(LDA_ao,ao_num) + double precision, intent(out) :: A_mo(LDA_mo,mo_num) + double precision, allocatable :: T(:,:) + + allocate ( T(ao_num,mo_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + + call dgemm('N','N', ao_num, mo_num, ao_num, & + 1.d0, A_ao,LDA_ao, & + mo_coef, size(mo_coef,1), & + 0.d0, T, size(T,1)) + + call dgemm('T','N', mo_num, mo_num, ao_num, & + 1.d0, mo_coef,size(mo_coef,1), & + T, ao_num, & + 0.d0, A_mo, size(A_mo,1)) + + deallocate(T) +end + + +subroutine mix_mo_jk(j,k) + implicit none + integer, intent(in) :: j,k + integer :: i,i_plus,i_minus + BEGIN_DOC + ! Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are + ! + ! * $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$ + ! + ! * $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$ + ! + ! by convention, the '+' |MO| is in the lowest index (min(j,k)) + ! by convention, the '-' |MO| is in the highest index (max(j,k)) + END_DOC + double precision :: array_tmp(ao_num,2),dsqrt_2 + if(j==k)then + print*,'You want to mix two orbitals that are the same !' + print*,'It does not make sense ... ' + print*,'Stopping ...' + stop + endif + array_tmp = 0.d0 + dsqrt_2 = 1.d0/dsqrt(2.d0) + do i = 1, ao_num + array_tmp(i,1) = dsqrt_2 * (mo_coef(i,j) + mo_coef(i,k)) + array_tmp(i,2) = dsqrt_2 * (mo_coef(i,j) - mo_coef(i,k)) + enddo + i_plus = min(j,k) + i_minus = max(j,k) + do i = 1, ao_num + mo_coef(i,i_plus) = array_tmp(i,1) + mo_coef(i,i_minus) = array_tmp(i,2) + enddo + +end + +subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA) + implicit none + BEGIN_DOC + ! Transform A from the |AO| basis to the orthogonal |AO| basis + ! + ! $C^{-1}.A_{ao}.C^{\dagger-1}$ + END_DOC + integer, intent(in) :: LDA_ao,LDA + double precision, intent(in) :: A_ao(LDA_ao,*) + double precision, intent(out) :: A(LDA,*) + double precision, allocatable :: T(:,:) + + allocate ( T(ao_num,ao_num) ) + + call dgemm('T','N', ao_num, ao_num, ao_num, & + 1.d0, & + ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),& + A_ao,size(A_ao,1), & + 0.d0, T, size(T,1)) + + call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, & + T, size(T,1), & + ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),& + 0.d0, A, size(A,1)) + + deallocate(T) +end + diff --git a/src/mo_basis/mos_in_r.irp.f b/src/mo_basis/mos_in_r.irp.f new file mode 100644 index 00000000..7759b222 --- /dev/null +++ b/src/mo_basis/mos_in_r.irp.f @@ -0,0 +1,55 @@ + +subroutine give_all_mos_at_r(r,mos_array) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: mos_array(mo_num) + double precision :: aos_array(ao_num) + call give_all_aos_at_r(r,aos_array) + call dgemv('N',mo_num,ao_num,1.d0,mo_coef_transp,mo_num,aos_array,1,0.d0,mos_array,1) +end + +subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: mos_array(mo_num) + double precision, intent(out) :: mos_grad_array(mo_num,3) + integer :: i,j,k + double precision :: aos_array(ao_num),aos_grad_array(ao_num,3) + call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + mos_array=0d0 + mos_grad_array=0d0 + do j = 1, mo_num + do k=1, ao_num + mos_array(j) += mo_coef(k,j)*aos_array(k) + mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1) + mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2) + mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3) + enddo + enddo +end + + +subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: mos_array(mo_num) + double precision, intent(out) :: mos_grad_array(mo_num,3),mos_lapl_array(mo_num,3) + integer :: i,j,k + double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3) + call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) + mos_array=0d0 + mos_grad_array=0d0 + mos_lapl_array=0d0 + do j = 1, mo_num + do k=1, ao_num + mos_array(j) += mo_coef(k,j)*aos_array(k) + mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1) + mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2) + mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3) + mos_lapl_array(j,1) += mo_coef(k,j)*aos_lapl_array(k,1) + mos_lapl_array(j,2) += mo_coef(k,j)*aos_lapl_array(k,2) + mos_lapl_array(j,3) += mo_coef(k,j)*aos_lapl_array(k,3) + enddo + enddo +end + diff --git a/src/mo_basis/track_orb.irp.f b/src/mo_basis/track_orb.irp.f new file mode 100644 index 00000000..c49c545b --- /dev/null +++ b/src/mo_basis/track_orb.irp.f @@ -0,0 +1,62 @@ +BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num,mo_num) ] + implicit none + BEGIN_DOC + ! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration + ! + ! Usefull to track some orbitals + END_DOC +END_PROVIDER + +subroutine initialize_mo_coef_begin_iteration + implicit none + BEGIN_DOC + ! + ! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef` + END_DOC + mo_coef_begin_iteration = mo_coef +end + +subroutine reorder_core_orb + implicit none + BEGIN_DOC +! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration` + END_DOC + integer :: i,j,iorb + integer :: k,l + double precision, allocatable :: accu(:) + integer, allocatable :: index_core_orb(:),iorder(:) + double precision, allocatable :: mo_coef_tmp(:,:) + allocate(accu(mo_num),index_core_orb(n_core_orb),iorder(mo_num)) + allocate(mo_coef_tmp(ao_num,mo_num)) + + do i = 1, n_core_orb + iorb = list_core(i) + do j = 1, mo_num + accu(j) = 0.d0 + iorder(j) = j + do k = 1, ao_num + do l = 1, ao_num + accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l) + enddo + enddo + accu(j) = -dabs(accu(j)) + enddo + call dsort(accu,iorder,mo_num) + index_core_orb(i) = iorder(1) + enddo + + double precision :: x + integer :: i1,i2 + do j = 1, n_core_orb + i1 = list_core(j) + i2 = index_core_orb(j) + do i=1,ao_num + x = mo_coef(i,i1) + mo_coef(i,i1) = mo_coef(i,i2) + mo_coef(i,i2) = x + enddo + enddo +!call loc_cele_routine + + deallocate(accu,index_core_orb, iorder) +end diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f new file mode 100644 index 00000000..e141867a --- /dev/null +++ b/src/mo_basis/utils.irp.f @@ -0,0 +1,219 @@ +subroutine save_mos + implicit none + double precision, allocatable :: buffer(:,:) + integer :: i,j + + call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) + + call ezfio_set_mo_basis_mo_num(mo_num) + call ezfio_set_mo_basis_mo_label(mo_label) + call ezfio_set_mo_basis_ao_md5(ao_md5) + allocate ( buffer(ao_num,mo_num) ) + buffer = 0.d0 + do j = 1, mo_num + do i = 1, ao_num + buffer(i,j) = mo_coef(i,j) + enddo + enddo + call ezfio_set_mo_basis_mo_coef(buffer) + call ezfio_set_mo_basis_mo_occ(mo_occ) + deallocate (buffer) + +end + +subroutine save_mos_truncated(n) + implicit none + double precision, allocatable :: buffer(:,:) + integer :: i,j,n + + call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) + + call ezfio_set_mo_basis_mo_num(n) + call ezfio_set_mo_basis_mo_label(mo_label) + call ezfio_set_mo_basis_ao_md5(ao_md5) + allocate ( buffer(ao_num,n) ) + buffer = 0.d0 + do j = 1, n + do i = 1, ao_num + buffer(i,j) = mo_coef(i,j) + enddo + enddo + call ezfio_set_mo_basis_mo_coef(buffer) + call ezfio_set_mo_basis_mo_occ(mo_occ) + deallocate (buffer) + +end + +subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) + implicit none + integer,intent(in) :: n,m, sign + character*(64), intent(in) :: label + double precision, intent(in) :: matrix(n,m) + logical, intent(in) :: output + + integer :: i,j + double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:), A(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R + + call write_time(6) + if (m /= mo_num) then + print *, irp_here, ': Error : m/= mo_num' + stop 1 + endif + allocate(A(n,m),R(n,m),mo_coef_new(ao_num,m),eigvalues(m)) + if (sign == -1) then + do j=1,m + do i=1,n + A(i,j) = -matrix(i,j) + enddo + enddo + else + do j=1,m + do i=1,n + A(i,j) = matrix(i,j) + enddo + enddo + endif + mo_coef_new = mo_coef + + call lapack_diag(eigvalues,R,A,n,m) + if (output) then + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================' + endif + if (sign == -1) then + do i=1,m + eigvalues(i) = -eigvalues(i) + enddo + endif + if (output) then + do i=1,m + write (6,'(I8,1X,F16.10)') i,eigvalues(i) + enddo + write (6,'(A)') '======== ================' + write (6,'(A)') '' + endif + + call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1)) + deallocate(A,mo_coef_new,R,eigvalues) + call write_time(6) + + mo_label = label +end + +subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) + implicit none + integer,intent(in) :: lda,m,n + character*(64), intent(in) :: label + double precision, intent(in) :: matrix(lda,n) + + integer :: i,j + double precision :: accu + double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A + + call write_time(6) + if (m /= mo_num) then + print *, irp_here, ': Error : m/= mo_num' + stop 1 + endif + + allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n)) + + do j=1,n + do i=1,m + A(i,j) = matrix(i,j) + enddo + enddo + mo_coef_new = mo_coef + + call svd(A,lda,U,lda,D,Vt,lda,m,n) + + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================ ================' + write (6,'(A)') ' MO Eigenvalue Cumulative ' + write (6,'(A)') '======== ================ ================' + + accu = 0.d0 + do i=1,m + accu = accu + D(i) + write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu + enddo + write (6,'(A)') '======== ================ ================' + write (6,'(A)') '' + + call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) + deallocate(A,mo_coef_new,U,Vt,D) + call write_time(6) + + mo_label = label +end + +subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label) + implicit none + integer,intent(in) :: lda,m,n + character*(64), intent(in) :: label + double precision, intent(in) :: matrix(lda,n) + double precision, intent(out) :: eig(m) + + integer :: i,j + double precision :: accu + double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A + + call write_time(6) + if (m /= mo_num) then + print *, irp_here, ': Error : m/= mo_num' + stop 1 + endif + + allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n)) + + do j=1,n + do i=1,m + A(i,j) = matrix(i,j) + enddo + enddo + mo_coef_new = mo_coef + + call svd(A,lda,U,lda,D,Vt,lda,m,n) + + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================ ================' + write (6,'(A)') ' MO Eigenvalue Cumulative ' + write (6,'(A)') '======== ================ ================' + + accu = 0.d0 + do i=1,m + accu = accu + D(i) + write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu + enddo + write (6,'(A)') '======== ================ ================' + write (6,'(A)') '' + + call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) + + do i=1,m + eig(i) = D(i) + enddo + + deallocate(A,mo_coef_new,U,Vt,D) + call write_time(6) + + mo_label = label + +end + + diff --git a/src/mo_guess/NEED b/src/mo_guess/NEED new file mode 100644 index 00000000..4a62e076 --- /dev/null +++ b/src/mo_guess/NEED @@ -0,0 +1,2 @@ +mo_basis +mo_one_e_ints diff --git a/src/mo_guess/README.rst b/src/mo_guess/README.rst new file mode 100644 index 00000000..7accfa52 --- /dev/null +++ b/src/mo_guess/README.rst @@ -0,0 +1,6 @@ +======== +mo_guess +======== + +Guess for |MOs|. + diff --git a/src/mo_guess/h_core_guess_routine.irp.f b/src/mo_guess/h_core_guess_routine.irp.f new file mode 100644 index 00000000..8fc3f6f2 --- /dev/null +++ b/src/mo_guess/h_core_guess_routine.irp.f @@ -0,0 +1,13 @@ +subroutine hcore_guess + BEGIN_DOC +! Produce `H_core` MO orbital + END_DOC + implicit none + character*(64) :: label + label = "Guess" + call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, & + size(mo_one_e_integrals,1), & + size(mo_one_e_integrals,2),label,1,.false.) + call save_mos + SOFT_TOUCH mo_coef mo_label +end diff --git a/src/mo_guess/mo_ortho_lowdin.irp.f b/src/mo_guess/mo_ortho_lowdin.irp.f new file mode 100644 index 00000000..47a1d24c --- /dev/null +++ b/src/mo_guess/mo_ortho_lowdin.irp.f @@ -0,0 +1,49 @@ +BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)] + implicit none + BEGIN_DOC +! matrix of the coefficients of the mos generated by the +! orthonormalization by the S^{-1/2} canonical transformation of the aos +! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital + END_DOC + integer :: i,j,k,l + double precision :: accu + double precision, allocatable :: tmp_matrix(:,:) + allocate (tmp_matrix(ao_num,ao_num)) + tmp_matrix(:,:) = 0.d0 + do j=1, ao_num + tmp_matrix(j,j) = 1.d0 + enddo + call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num) + do i=1, ao_num + do j=1, ao_num + ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) + enddo + enddo + deallocate(tmp_matrix) +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num,ao_num)] + implicit none + BEGIN_DOC +! overlap matrix of the ao_ortho_lowdin +! supposed to be the Identity + END_DOC + integer :: i,j,k,l + double precision :: c + do j=1, ao_num + do i=1, ao_num + ao_ortho_lowdin_overlap(i,j) = 0.d0 + enddo + enddo + do k=1, ao_num + do j=1, ao_num + c = 0.d0 + do l=1, ao_num + c += ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l) + enddo + do i=1, ao_num + ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c + enddo + enddo + enddo +END_PROVIDER diff --git a/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f b/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f new file mode 100644 index 00000000..984d45a5 --- /dev/null +++ b/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f @@ -0,0 +1,25 @@ +BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_num,mo_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1,c_j1 + + ao_ortho_canonical_nucl_elec_integrals = 0.d0 + !$OMP PARALLEL DO DEFAULT(none) & + !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) & + !$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef, & + !$OMP ao_ortho_canonical_nucl_elec_integrals, ao_integrals_n_e) + do i = 1, mo_num + do j = 1, mo_num + do i1 = 1,ao_num + c_i1 = ao_ortho_canonical_coef(i1,i) + do j1 = 1,ao_num + c_j1 = c_i1*ao_ortho_canonical_coef(j1,j) + ao_ortho_canonical_nucl_elec_integrals(j,i) = ao_ortho_canonical_nucl_elec_integrals(j,i) + & + c_j1 * ao_integrals_n_e(j1,i1) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f new file mode 100644 index 00000000..5a9f9978 --- /dev/null +++ b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f @@ -0,0 +1,25 @@ +BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,mo_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1,c_j1 + + ao_ortho_lowdin_nucl_elec_integrals = 0.d0 + !$OMP PARALLEL DO DEFAULT(none) & + !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) & + !$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef, & + !$OMP ao_ortho_lowdin_nucl_elec_integrals, ao_integrals_n_e) + do i = 1, mo_num + do j = 1, mo_num + do i1 = 1,ao_num + c_i1 = ao_ortho_lowdin_coef(i1,i) + do j1 = 1,ao_num + c_j1 = c_i1*ao_ortho_lowdin_coef(j1,j) + ao_ortho_lowdin_nucl_elec_integrals(j,i) = ao_ortho_lowdin_nucl_elec_integrals(j,i) + & + c_j1 * ao_integrals_n_e(j1,i1) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg new file mode 100644 index 00000000..79a3b351 --- /dev/null +++ b/src/mo_one_e_ints/EZFIO.cfg @@ -0,0 +1,51 @@ +[mo_integrals_e_n] +type: double precision +doc: Nucleus-electron integrals in |MO| basis set +size: (mo_basis.mo_num,mo_basis.mo_num) +interface: ezfio + +[io_mo_integrals_e_n] +type: Disk_access +doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[mo_integrals_kinetic] +type: double precision +doc: Kinetic energy integrals in |MO| basis set +size: (mo_basis.mo_num,mo_basis.mo_num) +interface: ezfio + +[io_mo_integrals_kinetic] +type: Disk_access +doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + + +[mo_integrals_pseudo] +type: double precision +doc: Pseudopotential integrals in |MO| basis set +size: (mo_basis.mo_num,mo_basis.mo_num) +interface: ezfio + +[io_mo_integrals_pseudo] +type: Disk_access +doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[mo_one_e_integrals] +type: double precision +doc: One-electron integrals in |MO| basis set +size: (mo_basis.mo_num,mo_basis.mo_num) +interface: ezfio + +[io_mo_one_e_integrals] +type: Disk_access +doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + diff --git a/src/mo_one_e_ints/NEED b/src/mo_one_e_ints/NEED new file mode 100644 index 00000000..3bb37618 --- /dev/null +++ b/src/mo_one_e_ints/NEED @@ -0,0 +1,3 @@ +ao_one_e_ints +mo_basis +pseudo diff --git a/src/mo_one_e_ints/README.rst b/src/mo_one_e_ints/README.rst new file mode 100644 index 00000000..b417b3ef --- /dev/null +++ b/src/mo_one_e_ints/README.rst @@ -0,0 +1,13 @@ +================== +mo_one_e_integrals +================== + +All the one-electron integrals in |MO| basis are defined here. + +The most important providers for usual quantum-chemistry calculation are: + +* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`) +* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`) +* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`) + +Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`. diff --git a/src/mo_one_e_ints/ao_to_mo.irp.f b/src/mo_one_e_ints/ao_to_mo.irp.f new file mode 100644 index 00000000..a0d8caaa --- /dev/null +++ b/src/mo_one_e_ints/ao_to_mo.irp.f @@ -0,0 +1,66 @@ +subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao) + implicit none + BEGIN_DOC + ! Transform A from the MO basis to the AO basis + ! + ! $(S.C).A_{mo}.(S.C)^\dagger$ + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_mo(LDA_mo,mo_num) + double precision, intent(out) :: A_ao(LDA_ao,ao_num) + double precision, allocatable :: T(:,:) + + allocate ( T(mo_num,ao_num) ) + + call dgemm('N','T', mo_num, ao_num, mo_num, & + 1.d0, A_mo,size(A_mo,1), & + S_mo_coef, size(S_mo_coef,1), & + 0.d0, T, size(T,1)) + + call dgemm('N','N', ao_num, ao_num, mo_num, & + 1.d0, S_mo_coef, size(S_mo_coef,1), & + T, size(T,1), & + 0.d0, A_ao, size(A_ao,1)) + + deallocate(T) +end + +subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao) + implicit none + BEGIN_DOC + ! $C.A_{mo}.C^\dagger$ + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_mo(LDA_mo,mo_num) + double precision, intent(out) :: A_ao(LDA_ao,ao_num) + double precision, allocatable :: T(:,:) + + allocate ( T(mo_num,ao_num) ) + + call dgemm('N','T', mo_num, ao_num, mo_num, & + 1.d0, A_mo,size(A_mo,1), & + mo_coef, size(mo_coef,1), & + 0.d0, T, size(T,1)) + + call dgemm('N','N', ao_num, ao_num, mo_num, & + 1.d0, mo_coef, size(mo_coef,1), & + T, size(T,1), & + 0.d0, A_ao, size(A_ao,1)) + + deallocate(T) +end + +BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ] + implicit none + BEGIN_DOC + ! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix. + END_DOC + + call dgemm('N','N', ao_num, mo_num, ao_num, & + 1.d0, ao_overlap,size(ao_overlap,1), & + mo_coef, size(mo_coef,1), & + 0.d0, S_mo_coef, size(S_mo_coef,1)) + +END_PROVIDER + + diff --git a/src/mo_one_e_ints/kin_mo_ints.irp.f b/src/mo_one_e_ints/kin_mo_ints.irp.f new file mode 100644 index 00000000..216628bb --- /dev/null +++ b/src/mo_one_e_ints/kin_mo_ints.irp.f @@ -0,0 +1,24 @@ +BEGIN_PROVIDER [double precision, mo_kinetic_integrals, (mo_num,mo_num)] + implicit none + BEGIN_DOC + ! Kinetic energy integrals in the MO basis + END_DOC + + if (read_mo_integrals_kinetic) then + call ezfio_get_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals) + print *, 'MO kinetic integrals read from disk' + else + call ao_to_mo( & + ao_kinetic_integrals, & + size(ao_kinetic_integrals,1), & + mo_kinetic_integrals, & + size(mo_kinetic_integrals,1) & + ) + endif + if (write_mo_integrals_kinetic) then + call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals) + print *, 'MO kinetic integrals written to disk' + endif + +END_PROVIDER + diff --git a/src/mo_one_e_ints/mo_one_e_ints.irp.f b/src/mo_one_e_ints/mo_one_e_ints.irp.f new file mode 100644 index 00000000..88a40f24 --- /dev/null +++ b/src/mo_one_e_ints/mo_one_e_ints.irp.f @@ -0,0 +1,26 @@ +BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)] + implicit none + integer :: i,j,n,l + BEGIN_DOC + ! array of the mono electronic hamiltonian on the MOs basis : + ! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed) + END_DOC + print*,'Providing the mono electronic integrals' + + IF (read_mo_one_e_integrals) THEN + call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) + ELSE + mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals + + IF (DO_PSEUDO) THEN + mo_one_e_integrals += mo_pseudo_integrals + ENDIF + + ENDIF + + IF (write_mo_one_e_integrals) THEN + call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) + print *, 'MO one-e integrals written to disk' + ENDIF + +END_PROVIDER diff --git a/src/mo_one_e_ints/mo_overlap.irp.f b/src/mo_one_e_ints/mo_overlap.irp.f new file mode 100644 index 00000000..4ce83fcd --- /dev/null +++ b/src/mo_one_e_ints/mo_overlap.irp.f @@ -0,0 +1,39 @@ + +BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ] + implicit none + BEGIN_DOC +! Provider to check that the MOs are indeed orthonormal. + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: lmax + + + lmax = (ao_num/4) * 4 + !$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) & + !$OMP PRIVATE(i,j,n,l) & + !$OMP SHARED(mo_overlap,mo_coef,ao_overlap, & + !$OMP mo_num,ao_num,lmax) + do j=1,mo_num + do i= 1,mo_num + mo_overlap(i,j) = 0.d0 + do n = 1, lmax,4 + do l = 1, ao_num + mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(l,i) * & + ( mo_coef(n ,j) * ao_overlap(l,n ) & + + mo_coef(n+1,j) * ao_overlap(l,n+1) & + + mo_coef(n+2,j) * ao_overlap(l,n+2) & + + mo_coef(n+3,j) * ao_overlap(l,n+3) ) + enddo + enddo + do n = lmax+1, ao_num + do l = 1, ao_num + mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(n,j) * mo_coef(l,i) * ao_overlap(l,n) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + diff --git a/src/mo_one_e_ints/orthonormalize.irp.f b/src/mo_one_e_ints/orthonormalize.irp.f new file mode 100644 index 00000000..cffc1993 --- /dev/null +++ b/src/mo_one_e_ints/orthonormalize.irp.f @@ -0,0 +1,11 @@ +subroutine orthonormalize_mos + implicit none + integer :: m,p,s + m = size(mo_coef,1) + p = size(mo_overlap,1) + call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num) + mo_label = 'Orthonormalized' + SOFT_TOUCH mo_coef mo_label +end + + diff --git a/src/mo_one_e_ints/pot_mo_ints.irp.f b/src/mo_one_e_ints/pot_mo_ints.irp.f new file mode 100644 index 00000000..90f7b06c --- /dev/null +++ b/src/mo_one_e_ints/pot_mo_ints.irp.f @@ -0,0 +1,46 @@ +BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)] + implicit none + BEGIN_DOC +! Nucleus-electron interaction on the |MO| basis + END_DOC + + if (read_mo_integrals_e_n) then + call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e) + print *, 'MO N-e integrals read from disk' + else + call ao_to_mo( & + ao_integrals_n_e, & + size(ao_integrals_n_e,1), & + mo_integrals_n_e, & + size(mo_integrals_n_e,1) & + ) + endif + if (write_mo_integrals_e_n) then + call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e) + print *, 'MO N-e integrals written to disk' + endif + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, mo_integrals_n_e_per_atom, (mo_num,mo_num,nucl_num)] + implicit none + BEGIN_DOC +! mo_integrals_n_e_per_atom(i,j,k) = +! $\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle$. +! where R_k is the coordinate of the k-th nucleus. + END_DOC + + integer :: k + mo_integrals_n_e_per_atom = 0.d0 + do k = 1, nucl_num + call ao_to_mo( & + ao_integrals_n_e_per_atom(1,1,k), & + size(ao_integrals_n_e_per_atom,1), & + mo_integrals_n_e_per_atom(1,1,k), & + size(mo_integrals_n_e_per_atom,1) & + ) + enddo + +END_PROVIDER + diff --git a/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f new file mode 100644 index 00000000..179b33ed --- /dev/null +++ b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f @@ -0,0 +1,28 @@ +BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)] + implicit none + BEGIN_DOC + ! Pseudopotential integrals in |MO| basis + END_DOC + + if (read_mo_integrals_pseudo) then + call ezfio_get_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals) + print *, 'MO pseudopotential integrals read from disk' + else if (do_pseudo) then + call ao_to_mo( & + ao_pseudo_integrals, & + size(ao_pseudo_integrals,1), & + mo_pseudo_integrals, & + size(mo_pseudo_integrals,1) & + ) + else + mo_pseudo_integrals = 0.d0 + endif + + if (write_mo_integrals_pseudo) then + call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals) + print *, 'MO pseudopotential integrals written to disk' + endif + +END_PROVIDER + + diff --git a/src/mo_one_e_ints/spread_dipole_mo.irp.f b/src/mo_one_e_ints/spread_dipole_mo.irp.f new file mode 100644 index 00000000..e4484433 --- /dev/null +++ b/src/mo_one_e_ints/spread_dipole_mo.irp.f @@ -0,0 +1,60 @@ + BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_num,mo_num)] + BEGIN_DOC + ! array of the integrals of MO_i * x MO_j + ! array of the integrals of MO_i * y MO_j + ! array of the integrals of MO_i * z MO_j + END_DOC + implicit none + + call ao_to_mo( & + ao_dipole_x, & + size(ao_dipole_x,1), & + mo_dipole_x, & + size(mo_dipole_x,1) & + ) + call ao_to_mo( & + ao_dipole_y, & + size(ao_dipole_y,1), & + mo_dipole_y, & + size(mo_dipole_y,1) & + ) + call ao_to_mo( & + ao_dipole_z, & + size(ao_dipole_z,1), & + mo_dipole_z, & + size(mo_dipole_z,1) & + ) + +END_PROVIDER + + BEGIN_PROVIDER [double precision, mo_spread_x , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_num,mo_num)] + BEGIN_DOC + ! array of the integrals of MO_i * x^2 MO_j + ! array of the integrals of MO_i * y^2 MO_j + ! array of the integrals of MO_i * z^2 MO_j + END_DOC + implicit none + call ao_to_mo( & + ao_spread_x, & + size(ao_spread_x,1), & + mo_spread_x, & + size(mo_spread_x,1) & + ) + call ao_to_mo( & + ao_spread_y, & + size(ao_spread_y,1), & + mo_spread_y, & + size(mo_spread_y,1) & + ) + call ao_to_mo( & + ao_spread_z, & + size(ao_spread_z,1), & + mo_spread_z, & + size(mo_spread_z,1) & + ) +END_PROVIDER + diff --git a/src/mo_two_e_erf_ints/EZFIO.cfg b/src/mo_two_e_erf_ints/EZFIO.cfg new file mode 100644 index 00000000..57137e65 --- /dev/null +++ b/src/mo_two_e_erf_ints/EZFIO.cfg @@ -0,0 +1,6 @@ +[io_mo_two_e_integrals_erf] +type: Disk_access +doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + diff --git a/src/mo_two_e_erf_ints/NEED b/src/mo_two_e_erf_ints/NEED new file mode 100644 index 00000000..7adb17a1 --- /dev/null +++ b/src/mo_two_e_erf_ints/NEED @@ -0,0 +1,3 @@ +ao_two_e_erf_ints +mo_two_e_ints +mo_basis diff --git a/src/mo_two_e_erf_ints/README.rst b/src/mo_two_e_erf_ints/README.rst new file mode 100644 index 00000000..b118e0c7 --- /dev/null +++ b/src/mo_two_e_erf_ints/README.rst @@ -0,0 +1,20 @@ +====================== +mo_two_e_erf_ints +====================== + +Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`Utils/map_module.f90`. + +The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`. + +To fetch an |MO| integral, use +`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)` + +The conventions are: + +* For |MO| integrals : = <12|12> + +Be aware that it might not be the same conventions for |MO| and |AO| integrals. + + diff --git a/src/mo_two_e_erf_ints/core_quantities_erf.irp.f b/src/mo_two_e_erf_ints/core_quantities_erf.irp.f new file mode 100644 index 00000000..3cd68205 --- /dev/null +++ b/src/mo_two_e_erf_ints/core_quantities_erf.irp.f @@ -0,0 +1,38 @@ +BEGIN_PROVIDER [double precision, core_energy_erf] + implicit none + BEGIN_DOC +! energy from the core : contains all core-core contributionswith the erf interaction + END_DOC + integer :: i,j,k,l + core_energy_erf = 0.d0 + do i = 1, n_core_orb + j = list_core(i) + core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j) + do k = i+1, n_core_orb + l = list_core(k) + core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l)) + enddo + enddo + core_energy_erf += nuclear_repulsion + +END_PROVIDER + +BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_num,mo_num)] + implicit none + integer :: i,j,k,l,m,n + double precision :: get_mo_two_e_integral_erf + BEGIN_DOC +! this is the contribution to the Fock operator from the core electrons with the erf interaction + END_DOC + core_fock_operator_erf = 0.d0 + do i = 1, n_act_orb + j = list_act(i) + do k = 1, n_act_orb + l = list_act(k) + do m = 1, n_core_orb + n = list_core(m) + core_fock_operator_erf(j,l) += 2.d0 * get_mo_two_e_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_two_e_integral_erf(j,n,n,l,mo_integrals_erf_map) + enddo + enddo + enddo +END_PROVIDER diff --git a/src/mo_two_e_erf_ints/ints_erf_3_index.irp.f b/src/mo_two_e_erf_ints/ints_erf_3_index.irp.f new file mode 100644 index 00000000..0bda5478 --- /dev/null +++ b/src/mo_two_e_erf_ints/ints_erf_3_index.irp.f @@ -0,0 +1,28 @@ + BEGIN_PROVIDER [double precision, int_erf_3_index, (mo_num,mo_num, mo_num)] +&BEGIN_PROVIDER [double precision, int_erf_3_index_exc,(mo_num,mo_num, mo_num)] + implicit none + BEGIN_DOC + ! int_erf_3_index(i,j) = = (ii|jj) with the erf interaction + ! + ! int_erf_3_index_exc(i,j) = = (ij|ij) with the erf interaction + END_DOC + integer :: i,j,k,l + double precision :: get_mo_two_e_integral_erf + double precision :: integral + + do k = 1, mo_num + do i = 1, mo_num + do j = 1, mo_num + l = j + integral = get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_erf_map) + int_erf_3_index(j,i,k) = integral + l = j + integral = get_mo_two_e_integral_erf(i,j,l,k,mo_integrals_erf_map) + int_erf_3_index_exc(j,i,k) = integral + enddo + enddo + enddo + + +END_PROVIDER + diff --git a/src/mo_two_e_erf_ints/map_integrals_erf.irp.f b/src/mo_two_e_erf_ints/map_integrals_erf.irp.f new file mode 100644 index 00000000..73050ec5 --- /dev/null +++ b/src/mo_two_e_erf_ints/map_integrals_erf.irp.f @@ -0,0 +1,388 @@ +use map_module + + +integer function load_mo_integrals_erf(filename) + implicit none + BEGIN_DOC + ! Read from disk the |MO| erf integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_mo_integrals_erf = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) mo_integrals_erf_map%sorted, mo_integrals_erf_map%map_size,& + mo_integrals_erf_map%n_elements + do i=0_8, mo_integrals_erf_map%map_size + read(66,err=99,end=99) mo_integrals_erf_map%map(i)%sorted, & + mo_integrals_erf_map%map(i)%map_size, mo_integrals_erf_map%map(i)%n_elements + call cache_map_reallocate(mo_integrals_erf_map%map(i),mo_integrals_erf_map%map(i)%map_size) + enddo + do i=0_8, mo_integrals_erf_map%map_size + key => mo_integrals_erf_map%map(i)%key + val => mo_integrals_erf_map%map(i)%value + n = mo_integrals_erf_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort(mo_integrals_erf_map) + load_mo_integrals_erf = 0 + return + 99 continue + call map_deinit(mo_integrals_erf_map) + 98 continue + stop 'Problem reading mo_integrals_erf_map file in work/' + +end + + + + +BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ] + implicit none + BEGIN_DOC + ! |MO| integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max) + sze = key_max + call map_init(mo_integrals_erf_map,sze) + print*, 'MO erf map initialized' +END_PROVIDER + +subroutine insert_into_mo_integrals_erf_map(n_integrals, & + buffer_i, buffer_values, thr) + use map_module + implicit none + + BEGIN_DOC + ! Create new entry into |MO| map, or accumulate in an existing entry + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + real(integral_kind), intent(in) :: thr + call map_update(mo_integrals_erf_map, buffer_i, buffer_values, n_integrals, thr) +end + + BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_min ] +&BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the MOs for which the integrals are in the cache + END_DOC + mo_integrals_erf_cache_min = max(1,elec_alpha_num - 31) + mo_integrals_erf_cache_max = min(mo_num,mo_integrals_erf_cache_min+63) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of |MO| integrals for fast access + END_DOC + PROVIDE mo_two_e_integrals_erf_in_map + integer :: i,j,k,l + integer :: ii + integer(key_kind) :: idx + real(integral_kind) :: integral + FREE ao_integrals_erf_cache + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do k=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do j=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do i=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(mo_integrals_erf_map,idx,integral) + ii = l-mo_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) + mo_integrals_erf_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_mo_two_e_integral_erf(i,j,k,l,map) + use map_module + implicit none + BEGIN_DOC + ! Returns one integral $\langle ij|kl \rangle$ in the |MO| basis + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + integer :: ii + type(map_type), intent(inout) :: map + real(integral_kind) :: tmp + PROVIDE mo_two_e_integrals_erf_in_map mo_integrals_erf_cache + ii = l-mo_integrals_erf_cache_min + ii = ior(ii, k-mo_integrals_erf_cache_min) + ii = ior(ii, j-mo_integrals_erf_cache_min) + ii = ior(ii, i-mo_integrals_erf_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + get_mo_two_e_integral_erf = dble(tmp) + else + ii = l-mo_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) + get_mo_two_e_integral_erf = mo_integrals_erf_cache(ii) + endif +end + + +double precision function mo_two_e_integral_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! Returns one integral $\langle ij|kl \rangle$ in the |MO| basis + END_DOC + integer, intent(in) :: i,j,k,l + double precision :: get_mo_two_e_integral_erf + PROVIDE mo_two_e_integrals_erf_in_map mo_integrals_erf_cache + !DIR$ FORCEINLINE + PROVIDE mo_two_e_integrals_erf_in_map + mo_two_e_integral_erf = get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_erf_map) + return +end + +subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all + ! i for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_two_e_integrals_erf_in_map + + do i=1,sze + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all + ! $\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)$ + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_two_e_integrals_erf_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + + +subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals $\langle ik|jl \rangle$ in the |MO| basis, all + ! $\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)$ + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_two_e_integrals_erf_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,k,j,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + + +subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals $\langle ki|li \rangle$ + ! + ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_two_e_integrals_erf_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call two_e_integrals_index(k,i,l,i,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals $\langle ki|il \rangle$ + ! + ! $\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_two_e_integrals_erf_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call two_e_integrals_index(k,i,i,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + + +integer*8 function get_mo_erf_map_size() + implicit none + BEGIN_DOC + ! Returns the number of elements in the |MO| map + END_DOC + get_mo_erf_map_size = mo_integrals_erf_map % n_elements +end diff --git a/src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f b/src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f new file mode 100644 index 00000000..e009b7d9 --- /dev/null +++ b/src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f @@ -0,0 +1,549 @@ +subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1) + use map_module + implicit none + BEGIN_DOC + ! Computes an unique index for i,j,k,l integrals + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+ishft(r*r-r,-1) + q = min(j,l) + s = max(j,l) + q = q+ishft(s*s-s,-1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+ishft(i2*i2-i2,-1) +end + + +BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ] + use map_module + implicit none + integer(bit_kind) :: mask_ijkl(N_int,4) + integer(bit_kind) :: mask_ijk(N_int,3) + + BEGIN_DOC + ! If True, the map of MO two-electron integrals is provided + END_DOC + + real :: map_mb + + mo_two_e_integrals_erf_in_map = .True. + if (read_mo_two_e_integrals_erf) then + print*,'Reading the MO integrals_erf' + call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) + print*, 'MO integrals_erf provided' + return + else + PROVIDE ao_two_e_integrals_erf_in_map + endif + + ! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, & + ! mo_coef, size(mo_coef,1), & + ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & + ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) + call add_integrals_to_map_erf(full_ijkl_bitmask_4) + integer*8 :: get_mo_erf_map_size, mo_erf_map_size + mo_erf_map_size = get_mo_erf_map_size() + +! print*,'Molecular integrals ERF provided:' +! print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB' +! print*,' Number of MO ERF integrals: ', mo_erf_map_size + if (write_mo_two_e_integrals_erf) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) + call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf("Read") + endif + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti_from_ao, (mo_num,mo_num) ] + BEGIN_DOC + ! mo_two_e_integral_jj_from_ao(i,j) = J_ij + ! mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + ! mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + END_DOC + implicit none + integer :: i,j,p,q,r,s + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_two_e_integrals_erf_in_map mo_coef + endif + + mo_two_e_int_erf_jj_from_ao = 0.d0 + mo_two_e_int_erf_jj_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(mo_num,mo_coef_transp,ao_num,& + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_two_e_int_erf_jj_from_ao,mo_two_e_int_erf_jj_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num),& + iqsr(mo_num,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_two_e_integral_erf + do r=1,ao_num + call compute_ao_two_e_integrals_erf(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_two_e_integrals_erf(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_two_e_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_two_e_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_num + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i=1,mo_num + !DIR$ VECTOR ALIGNED + do j=1,mo_num + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_two_e_int_erf_jj_from_ao(j,i) += c * iqis(i) + mo_two_e_int_erf_jj_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_two_e_int_erf_jj_anti_from_ao = mo_two_e_int_erf_jj_from_ao - mo_two_e_int_erf_jj_exchange_from_ao + + +! end +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! mo_two_e_integrals_jj(i,j) = J_ij + ! mo_two_e_integrals_jj_exchange(i,j) = K_ij + ! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + END_DOC + + integer :: i,j + double precision :: get_mo_two_e_integral_erf + + PROVIDE mo_two_e_integrals_erf_in_map + mo_two_e_int_erf_jj = 0.d0 + mo_two_e_int_erf_jj_exchange = 0.d0 + + do j=1,mo_num + do i=1,mo_num + mo_two_e_int_erf_jj(i,j) = get_mo_two_e_integral_erf(i,j,i,j,mo_integrals_erf_map) + mo_two_e_int_erf_jj_exchange(i,j) = get_mo_two_e_integral_erf(i,j,j,i,mo_integrals_erf_map) + mo_two_e_int_erf_jj_anti(i,j) = mo_two_e_int_erf_jj(i,j) - mo_two_e_int_erf_jj_exchange(i,j) + enddo + enddo + +END_PROVIDER + + +subroutine clear_mo_erf_map + implicit none + BEGIN_DOC + ! Frees the memory of the MO map + END_DOC + call map_deinit(mo_integrals_erf_map) + FREE mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti + FREE mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map + + +end + +subroutine provide_all_mo_integrals_erf + implicit none + provide mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti + provide mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map + +end + + +subroutine add_integrals_to_map_erf(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: two_e_tmp_0_idx(:) + real(integral_kind), allocatable :: two_e_tmp_0(:,:) + double precision, allocatable :: two_e_tmp_1(:) + double precision, allocatable :: two_e_tmp_2(:,:) + double precision, allocatable :: two_e_tmp_3(:,:,:) + !DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + double precision :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_two_e_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + character*(2048) :: output(1) + print*, 'i' + call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,3)) + enddo + if(j==0)then + return + endif + + print*, 'l' + call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,4)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the ERF molecular integrals ' + print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, & + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(two_e_tmp_3(mo_num, n_j, n_k), & + two_e_tmp_1(mo_num), & + two_e_tmp_0(ao_num,ao_num), & + two_e_tmp_0_idx(ao_num), & + two_e_tmp_2(mo_num, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + two_e_tmp_3 = 0.d0 + do k1 = 1,ao_num + two_e_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_two_e_integrals_erf(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) ! all integrals for a given l1, k1 + ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = two_e_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + two_e_tmp_0(kmax,j1) = c + two_e_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + two_e_tmp_1 = 0.d0 + ii1=1 + ! sum_m c_m^i (m) + do ii1 = 1,kmax-4,4 + i1 = two_e_tmp_0_idx(ii1) + i2 = two_e_tmp_0_idx(ii1+1) + i3 = two_e_tmp_0_idx(ii1+2) + i4 = two_e_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + & + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = two_e_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(two_e_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = ishft((l*l-l),-1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + if (i1<=j1) then + continue + else + exit + endif + two_e_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) + ! i1+=1 + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> min(k,j1-i1+list_ijkl(1,1)-1))then + exit + endif + if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = two_e_tmp_1(i) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_erf_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_merge(mo_integrals_erf_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_erf_map_size, mo_map_size + mo_map_size = get_mo_erf_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular ERF integrals provided:' + print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB' + print*,' Number of MO ERF integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + diff --git a/src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f b/src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f new file mode 100644 index 00000000..52fb8f63 --- /dev/null +++ b/src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f @@ -0,0 +1,19 @@ +subroutine save_erf_two_e_integrals_mo + implicit none + integer :: i,j,k,l + PROVIDE mo_two_e_integrals_erf_in_map + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) + call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf('Read') +end + + +subroutine save_erf_two_e_ints_mo_into_ints_mo + implicit none + integer :: i,j,k,l + PROVIDE mo_two_e_integrals_erf_in_map + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map) + call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read') +end + diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg new file mode 100644 index 00000000..57681638 --- /dev/null +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -0,0 +1,34 @@ +[io_mo_two_e_integrals] +type: Disk_access +doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[mo_integrals_threshold] +type: Threshold +doc: If | | < `mo_integrals_threshold` then is zero +interface: ezfio,provider,ocaml +default: 1.e-15 +ezfio_name: threshold_mo + +[no_vvvv_integrals] +type: logical +doc: If `True`, computes all integrals except for the integrals having 4 virtual indices +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_vvvv_integrals + +[no_ivvv_integrals] +type: logical +doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_ivvv_integrals + +[no_vvv_integrals] +type: logical +doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_vvv_integrals + diff --git a/src/mo_two_e_ints/NEED b/src/mo_two_e_ints/NEED new file mode 100644 index 00000000..30b7f6e3 --- /dev/null +++ b/src/mo_two_e_ints/NEED @@ -0,0 +1,7 @@ +ao_one_e_ints +mo_one_e_ints +ao_two_e_ints +pseudo +bitmask +zmq +mo_basis diff --git a/src/mo_two_e_ints/README.rst b/src/mo_two_e_ints/README.rst new file mode 100644 index 00000000..e302dc2e --- /dev/null +++ b/src/mo_two_e_ints/README.rst @@ -0,0 +1,21 @@ +================== +mo_two_e_ints +================== + +Here, all two-electron integrals (:math:`1/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`Utils/map_module.f90`. + +To fetch an |AO| integral, use the +`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and +to fetch an |MO| integral, use +`get_two_e_integral(i,j,k,l,mo_integrals_map)` or +`mo_two_e_integral(i,j,k,l)`. + +The conventions are: + +* For |AO| integrals : (ik|jl) = (11|22) +* For |MO| integrals : = <12|12> + + + diff --git a/src/mo_two_e_ints/core_quantities.irp.f b/src/mo_two_e_ints/core_quantities.irp.f new file mode 100644 index 00000000..1cc50cb1 --- /dev/null +++ b/src/mo_two_e_ints/core_quantities.irp.f @@ -0,0 +1,38 @@ +BEGIN_PROVIDER [double precision, core_energy] + implicit none + BEGIN_DOC +! energy from the core : contains all core-core contributions + END_DOC + integer :: i,j,k,l + core_energy = 0.d0 + do i = 1, n_core_orb + j = list_core(i) + core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j) + do k = i+1, n_core_orb + l = list_core(k) + core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l)) + enddo + enddo + core_energy += nuclear_repulsion + +END_PROVIDER + +BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)] + implicit none + integer :: i,j,k,l,m,n + double precision :: get_two_e_integral + BEGIN_DOC +! this is the contribution to the Fock operator from the core electrons + END_DOC + core_fock_operator = 0.d0 + do i = 1, n_act_orb + j = list_act(i) + do k = 1, n_act_orb + l = list_act(k) + do m = 1, n_core_orb + n = list_core(m) + core_fock_operator(j,l) += 2.d0 * get_two_e_integral(j,n,l,n,mo_integrals_map) - get_two_e_integral(j,n,n,l,mo_integrals_map) + enddo + enddo + enddo +END_PROVIDER diff --git a/src/mo_two_e_ints/integrals_3_index.irp.f b/src/mo_two_e_ints/integrals_3_index.irp.f new file mode 100644 index 00000000..73e31182 --- /dev/null +++ b/src/mo_two_e_ints/integrals_3_index.irp.f @@ -0,0 +1,27 @@ + BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_num,mo_num, mo_num)] +&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)] + implicit none + BEGIN_DOC + ! big_array_coulomb_integrals(i,j) = = (ii|jj) + ! + ! big_array_exchange_integrals(i,j) = = (ij|ij) + END_DOC + integer :: i,j,k,l + double precision :: get_two_e_integral + double precision :: integral + + do k = 1, mo_num + do i = 1, mo_num + do j = 1, mo_num + l = j + integral = get_two_e_integral(i,j,k,l,mo_integrals_map) + big_array_coulomb_integrals(j,i,k) = integral + l = j + integral = get_two_e_integral(i,j,l,k,mo_integrals_map) + big_array_exchange_integrals(j,i,k) = integral + enddo + enddo + enddo + +END_PROVIDER + diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f new file mode 100644 index 00000000..0baf4da8 --- /dev/null +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -0,0 +1,450 @@ +use map_module + +!! MO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] + implicit none + BEGIN_DOC + ! MO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max) + sze = key_max + call map_init(mo_integrals_map,sze) + print*, 'MO map initialized: ', sze +END_PROVIDER + +subroutine insert_into_mo_integrals_map(n_integrals, & + buffer_i, buffer_values, thr) + use map_module + implicit none + + BEGIN_DOC + ! Create new entry into MO map, or accumulate in an existing entry + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + real(integral_kind), intent(in) :: thr + call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr) +end + + BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ] +&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ] +&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_min_8 ] +&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_max_8 ] + implicit none + BEGIN_DOC + ! Min and max values of the MOs for which the integrals are in the cache + END_DOC + mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8) + mo_integrals_cache_max_8 = min(int(mo_num,8),mo_integrals_cache_min_8+127_8) + mo_integrals_cache_min = max(1,elec_alpha_num - 63) + mo_integrals_cache_max = min(mo_num,mo_integrals_cache_min+127) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*128_8) ] + implicit none + BEGIN_DOC + ! Cache of MO integrals for fast access + END_DOC + PROVIDE mo_two_e_integrals_in_map + integer*8 :: i,j,k,l + integer*4 :: i4,j4,k4,l4 + integer*8 :: ii + integer(key_kind) :: idx + real(integral_kind) :: integral + FREE ao_integrals_cache + !$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral) + do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + l4 = int(l,4) + do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + k4 = int(k,4) + do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + j4 = int(j,4) + do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + i4 = int(i,4) + !DIR$ FORCEINLINE + call two_e_integrals_index(i4,j4,k4,l4,idx) + !DIR$ FORCEINLINE + call map_get(mo_integrals_map,idx,integral) + ii = l-mo_integrals_cache_min_8 + ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8) + ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8) + ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8) + mo_integrals_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_two_e_integral(i,j,k,l,map) + use map_module + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + integer :: ii + integer*8 :: ii_8 + type(map_type), intent(inout) :: map + real(integral_kind) :: tmp + PROVIDE mo_two_e_integrals_in_map mo_integrals_cache + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -128) /= 0) then + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + get_two_e_integral = dble(tmp) + else + ii_8 = int(l,8)-mo_integrals_cache_min_8 + ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8) + ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8) + ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8) + get_two_e_integral = mo_integrals_cache(ii_8) + endif +end + + +double precision function mo_two_e_integral(i,j,k,l) + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + double precision :: get_two_e_integral + PROVIDE mo_two_e_integrals_in_map mo_integrals_cache + PROVIDE mo_two_e_integrals_in_map + !DIR$ FORCEINLINE + mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map) + return +end + +subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + double precision, external :: get_two_e_integral + PROVIDE mo_two_e_integrals_in_map mo_integrals_cache + + integer :: ii, ii0 + integer*8 :: ii_8, ii0_8 + real(integral_kind) :: tmp + integer(key_kind) :: i1, idx + integer(key_kind) :: p,q,r,s,i2 + PROVIDE mo_two_e_integrals_in_map mo_integrals_cache + + ii0 = l-mo_integrals_cache_min + ii0 = ior(ii0, k-mo_integrals_cache_min) + ii0 = ior(ii0, j-mo_integrals_cache_min) + + ii0_8 = int(l,8)-mo_integrals_cache_min_8 + ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8) + ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8) + + q = min(j,l) + s = max(j,l) + q = q+shiftr(s*s-s,1) + + do i=1,sze + ii = ior(ii0, i-mo_integrals_cache_min) + if (iand(ii, -128) == 0) then + ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8) + out_val(i) = mo_integrals_cache(ii_8) + else + p = min(i,k) + r = max(i,k) + p = p+shiftr(r*r-r,1) + i1 = min(p,q) + i2 = max(p,q) + idx = i1+shiftr(i2*i2-i2,1) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + out_val(i) = dble(tmp) + endif + enddo +end + +subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i(1)j(2) 1/r12 k(1)l(2) + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_two_e_integrals_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,j,k,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + +subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i(1)j(1) 1/r12 k(2)l(2) + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_two_e_integrals_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call two_e_integrals_index(i,k,j,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + + +subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_two_e_integrals_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call two_e_integrals_index(k,i,l,i,hash(i)) + enddo + + if (integral_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_two_e_integrals_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call two_e_integrals_index(k,i,i,l,hash(i)) + enddo + + if (integral_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + + +integer*8 function get_mo_map_size() + implicit none + BEGIN_DOC + ! Return the number of elements in the MO map + END_DOC + get_mo_map_size = mo_integrals_map % n_elements +end + + +subroutine dump_mo_integrals(filename) + use map_module + implicit none + BEGIN_DOC + ! Save to disk the |MO| integrals + END_DOC + character*(*), intent(in) :: filename + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, n + if (.not.mpi_master) then + return + endif + call ezfio_set_work_empty(.False.) + open(unit=66,file=filename,FORM='unformatted') + write(66) integral_kind, key_kind + write(66) mo_integrals_map%sorted, mo_integrals_map%map_size, & + mo_integrals_map%n_elements + do i=0_8,mo_integrals_map%map_size + write(66) mo_integrals_map%map(i)%sorted, mo_integrals_map%map(i)%map_size,& + mo_integrals_map%map(i)%n_elements + enddo + do i=0_8,mo_integrals_map%map_size + key => mo_integrals_map%map(i)%key + val => mo_integrals_map%map(i)%value + n = mo_integrals_map%map(i)%n_elements + write(66) (key(j), j=1,n), (val(j), j=1,n) + enddo + close(66) + +end + + +integer function load_mo_integrals(filename) + implicit none + BEGIN_DOC + ! Read from disk the |MO| integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_mo_integrals = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) mo_integrals_map%sorted, mo_integrals_map%map_size,& + mo_integrals_map%n_elements + do i=0_8, mo_integrals_map%map_size + read(66,err=99,end=99) mo_integrals_map%map(i)%sorted, & + mo_integrals_map%map(i)%map_size, mo_integrals_map%map(i)%n_elements + call cache_map_reallocate(mo_integrals_map%map(i),mo_integrals_map%map(i)%map_size) + enddo + do i=0_8, mo_integrals_map%map_size + key => mo_integrals_map%map(i)%key + val => mo_integrals_map%map(i)%value + n = mo_integrals_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort(mo_integrals_map) + load_mo_integrals = 0 + return + 99 continue + call map_deinit(mo_integrals_map) + 98 continue + stop 'Problem reading mo_integrals_map file in work/' + +end + diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f new file mode 100644 index 00000000..fccf22a6 --- /dev/null +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -0,0 +1,1343 @@ +subroutine mo_two_e_integrals_index(i,j,k,l,i1) + use map_module + implicit none + BEGIN_DOC + ! Computes an unique index for i,j,k,l integrals + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+shiftr(r*r-r,1) + q = min(j,l) + s = max(j,l) + q = q+shiftr(s*s-s,1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+shiftr(i2*i2-i2,1) +end + + +BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ] + use map_module + implicit none + integer(bit_kind) :: mask_ijkl(N_int,4) + integer(bit_kind) :: mask_ijk(N_int,3) + + BEGIN_DOC + ! If True, the map of MO two-electron integrals is provided + END_DOC + + ! The following line avoids a subsequent crash when the memory used is more + ! than half of the virtual memory, due to a fork in zcat when reading arrays + ! with EZFIO + PROVIDE mo_class + + mo_two_e_integrals_in_map = .True. + if (read_mo_two_e_integrals) then + print*,'Reading the MO integrals' + call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) + print*, 'MO integrals provided' + return + else + PROVIDE ao_two_e_integrals_in_map + endif + + print *, '' + print *, 'AO -> MO integrals transformation' + print *, '---------------------------------' + print *, '' + + if(no_vvvv_integrals)then + integer :: i,j,k,l + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 4 + ! + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 2 (virt) ^2 + ! = J_iv + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = virt_bitmask(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + + ! (core+inact+act) ^ 2 (virt) ^2 + ! = (iv|iv) + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = virt_bitmask(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!! + if(.not.no_vvv_integrals)then + print*, '' + print*, ' and ' + do i = 1,N_int + mask_ijk(i,1) = virt_bitmask(i,1) + mask_ijk(i,2) = virt_bitmask(i,1) + mask_ijk(i,3) = virt_bitmask(i,1) + enddo + call add_integrals_to_map_three_indices(mask_ijk) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 3 (virt) ^1 + ! + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 1 (virt) ^3 + ! + if(.not.no_ivvv_integrals)then + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = virt_bitmask(i,1) + mask_ijkl(i,3) = virt_bitmask(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map_no_exit_34(mask_ijkl) + endif + + else + call add_integrals_to_map(full_ijkl_bitmask_4) + +! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & +! mo_coef, size(mo_coef,1), & +! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & +! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) +! +! call four_index_transform_block(ao_integrals_map,mo_integrals_map, & +! mo_coef, size(mo_coef,1), & +! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & +! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) +! +! call four_index_transform(ao_integrals_map,mo_integrals_map, & +! mo_coef, size(mo_coef,1), & +! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & +! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) + + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + print*,'Molecular integrals provided' + endif + if (write_mo_two_e_integrals.and.mpi_master) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) + call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read') + endif + +END_PROVIDER + + +subroutine add_integrals_to_map(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: two_e_tmp_0_idx(:) + real(integral_kind), allocatable :: two_e_tmp_0(:,:) + double precision, allocatable :: two_e_tmp_1(:) + double precision, allocatable :: two_e_tmp_2(:,:) + double precision, allocatable :: two_e_tmp_3(:,:,:) + !DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + double precision :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_two_e_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + character*(2048) :: output(1) + print *, 'i' + call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,3)) + enddo + if(j==0)then + return + endif + + print*, 'l' + call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,4)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, & + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(two_e_tmp_3(mo_num, n_j, n_k), & + two_e_tmp_1(mo_num), & + two_e_tmp_0(ao_num,ao_num), & + two_e_tmp_0_idx(ao_num), & + two_e_tmp_2(mo_num, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + two_e_tmp_3 = 0.d0 + do k1 = 1,ao_num + two_e_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = two_e_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + two_e_tmp_0(kmax,j1) = c + two_e_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + two_e_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = two_e_tmp_0_idx(ii1) + i2 = two_e_tmp_0_idx(ii1+1) + i3 = two_e_tmp_0_idx(ii1+2) + i4 = two_e_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + & + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = two_e_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(two_e_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = shiftr((l*l-l),1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = shiftr((k*k-k),1) + if (i1<=j1) then + continue + else + exit + endif + two_e_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) + ! i1+=1 + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> min(k,j1-i1+list_ijkl(1,1)-1))then + exit + endif + if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = two_e_tmp_1(i) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_merge(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + +subroutine add_integrals_to_map_three_indices(mask_ijk) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijk(N_int,3) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k + integer :: m + integer, allocatable :: two_e_tmp_0_idx(:) + real(integral_kind), allocatable :: two_e_tmp_0(:,:) + double precision, allocatable :: two_e_tmp_1(:) + double precision, allocatable :: two_e_tmp_2(:,:) + double precision, allocatable :: two_e_tmp_3(:,:,:) + !DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + double precision :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_two_e_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_num,4)) + call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int ) + character*(2048) :: output(1) + print*, 'i' + call bitstring_to_str( output(1), mask_ijk(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijk(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijk(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,3)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + !$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, & + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(two_e_tmp_3(mo_num, n_j, n_k), & + two_e_tmp_1(mo_num), & + two_e_tmp_0(ao_num,ao_num), & + two_e_tmp_0_idx(ao_num), & + two_e_tmp_2(mo_num, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + two_e_tmp_3 = 0.d0 + do k1 = 1,ao_num + two_e_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = two_e_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + two_e_tmp_0(kmax,j1) = c + two_e_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + two_e_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = two_e_tmp_0_idx(ii1) + i2 = two_e_tmp_0_idx(ii1+1) + i3 = two_e_tmp_0_idx(ii1+2) + i4 = two_e_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + & + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = two_e_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(two_e_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_j + l = list_ijkl(l0,2) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = shiftr((k*k-k),1) + two_e_tmp_1 = 0.d0 + j0 = l0 + j = list_ijkl(j0,2) + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then !min(k,j1-i1) + exit + endif + if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = two_e_tmp_1(i) + if(i==k .and. j==l .and. i.ne.j)then + buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0 + endif + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + + do l0 = 1,n_j + l = list_ijkl(l0,2) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = shiftr((k*k-k),1) + two_e_tmp_1 = 0.d0 + j0 = k0 + j = list_ijkl(k0,2) + i0 = l0 + i = list_ijkl(i0,2) + if (k==l) then + cycle + endif + two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) + + n_integrals += 1 + buffer_value(n_integrals) = two_e_tmp_1(i) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_merge(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + +subroutine add_integrals_to_map_no_exit_34(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: two_e_tmp_0_idx(:) + real(integral_kind), allocatable :: two_e_tmp_0(:,:) + double precision, allocatable :: two_e_tmp_1(:) + double precision, allocatable :: two_e_tmp_2(:,:) + double precision, allocatable :: two_e_tmp_3(:,:,:) + !DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + double precision :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_two_e_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, & + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(two_e_tmp_3(mo_num, n_j, n_k), & + two_e_tmp_1(mo_num), & + two_e_tmp_0(ao_num,ao_num), & + two_e_tmp_0_idx(ao_num), & + two_e_tmp_2(mo_num, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + !IRP_IF COARRAY + ! if (mod(l1-this_image(),num_images()) /= 0 ) then + ! cycle + ! endif + !IRP_ENDIF + two_e_tmp_3 = 0.d0 + do k1 = 1,ao_num + two_e_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = two_e_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + two_e_tmp_0(kmax,j1) = c + two_e_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + two_e_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = two_e_tmp_0_idx(ii1) + i2 = two_e_tmp_0_idx(ii1+1) + i3 = two_e_tmp_0_idx(ii1+2) + i4 = two_e_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + & + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = two_e_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(two_e_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = shiftr((l*l-l),1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = shiftr((k*k-k),1) + two_e_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> k)then + exit + endif + + if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = two_e_tmp_1(i) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3) + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + !IRP_IF COARRAY + ! print*, 'Communicating the map' + ! call communicate_mo_integrals() + !IRP_ENDIF + call map_merge(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + + +end + + + + BEGIN_PROVIDER [ double precision, mo_two_e_integral_jj_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_exchange_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_anti_from_ao, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! mo_two_e_integral_jj_from_ao(i,j) = J_ij + ! mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij + ! mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij + END_DOC + + integer :: i,j,p,q,r,s + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_two_e_integrals_in_map mo_coef + endif + + mo_two_e_integral_jj_from_ao = 0.d0 + mo_two_e_integrals_jj_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(mo_num,mo_coef_transp,ao_num, & + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_two_e_integral_jj_from_ao,mo_two_e_integrals_jj_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num), & + iqsr(mo_num,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + do i=1,mo_num + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_two_e_integral + do r=1,ao_num + call compute_ao_two_e_integrals(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + do i=1,mo_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_two_e_integrals(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + do i=1,mo_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_two_e_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + do i=1,mo_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_two_e_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + do i=1,mo_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + do i=1,mo_num + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i=1,mo_num + do j=1,mo_num + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_two_e_integral_jj_from_ao(j,i) += c * iqis(i) + mo_two_e_integrals_jj_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_two_e_integrals_jj_anti_from_ao = mo_two_e_integral_jj_from_ao - mo_two_e_integrals_jj_exchange_from_ao + + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_exchange_from_ao, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_vv_anti_from_ao, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! mo_two_e_integrals_vv_from_ao(i,j) = J_ij + ! mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij + ! mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij + ! but only for the virtual orbitals + END_DOC + + integer :: i,j,p,q,r,s + integer :: i0,j0 + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_two_e_integrals_in_map mo_coef + endif + + mo_two_e_integrals_vv_from_ao = 0.d0 + mo_two_e_integrals_vv_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i0,j0,i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(n_virt_orb,mo_num,list_virt,mo_coef_transp,ao_num, & + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_two_e_integrals_vv_from_ao,mo_two_e_integrals_vv_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num),& + iqsr(mo_num,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + do i0=1,n_virt_orb + i = list_virt(i0) + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_two_e_integral + do r=1,ao_num + call compute_ao_two_e_integrals(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + do i0=1,n_virt_orb + i = list_virt(i0) + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_two_e_integrals(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + do i0=1,n_virt_orb + i =list_virt(i0) + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_two_e_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + do i0=1,n_virt_orb + i =list_virt(i0) + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_two_e_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + do i0=1,n_virt_orb + i = list_virt(i0) + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + do i0=1,n_virt_orb + i = list_virt(i0) + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i0=1,n_virt_orb + i= list_virt(i0) + do j0=1,n_virt_orb + j = list_virt(j0) + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_two_e_integrals_vv_from_ao(j,i) += c * iqis(i) + mo_two_e_integrals_vv_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_two_e_integrals_vv_anti_from_ao = mo_two_e_integrals_vv_from_ao - mo_two_e_integrals_vv_exchange_from_ao + ! print*, '**********' + ! do i0 =1, n_virt_orb + ! i = list_virt(i0) + ! print*, mo_two_e_integrals_vv_from_ao(i,i) + ! enddo + ! print*, '**********' + + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_exchange, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mo_two_e_integrals_jj_anti, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! mo_two_e_integrals_jj(i,j) = J_ij + ! mo_two_e_integrals_jj_exchange(i,j) = K_ij + ! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij + END_DOC + + integer :: i,j + double precision :: get_two_e_integral + + PROVIDE mo_two_e_integrals_in_map + mo_two_e_integrals_jj = 0.d0 + mo_two_e_integrals_jj_exchange = 0.d0 + + do j=1,mo_num + do i=1,mo_num + mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map) + mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map) + mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j) + enddo + enddo + +END_PROVIDER + + +subroutine clear_mo_map + implicit none + BEGIN_DOC + ! Frees the memory of the MO map + END_DOC + call map_deinit(mo_integrals_map) + FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti + FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map +end + diff --git a/src/mpi/NEED b/src/mpi/NEED new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/src/mpi/NEED @@ -0,0 +1 @@ + diff --git a/src/mpi/README.rst b/src/mpi/README.rst new file mode 100644 index 00000000..66ed6fd5 --- /dev/null +++ b/src/mpi/README.rst @@ -0,0 +1,5 @@ +=== +mpi +=== + +Contains all the functions and providers for parallelization with |MPI|. diff --git a/src/mpi/mpi.irp.f b/src/mpi/mpi.irp.f new file mode 100644 index 00000000..d947f1b9 --- /dev/null +++ b/src/mpi/mpi.irp.f @@ -0,0 +1,109 @@ +BEGIN_PROVIDER [ logical, mpi_initialized ] + implicit none + BEGIN_DOC + ! Always true. Initialized MPI + END_DOC + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call mpi_init(ierr) + if (ierr /= MPI_SUCCESS) then + print *, 'ierr = ', ierr + stop 'Unable to initialize MPI' + endif + IRP_ENDIF + mpi_initialized = .True. +END_PROVIDER + + + BEGIN_PROVIDER [ integer, mpi_rank ] +&BEGIN_PROVIDER [ integer, mpi_size ] + implicit none + BEGIN_DOC + ! Rank of MPI process and number of MPI processes + END_DOC + IRP_IF MPI + include 'mpif.h' + PROVIDE mpi_initialized + integer :: ierr + + call MPI_COMM_RANK (MPI_COMM_WORLD, mpi_rank, ierr) + if (ierr /= MPI_SUCCESS) then + print *, 'ierr = ', ierr + stop 'Unable to get MPI rank' + endif + + call MPI_COMM_SIZE (MPI_COMM_WORLD, mpi_size, ierr) + if (ierr /= MPI_SUCCESS) then + print *, 'ierr = ', ierr + stop 'Unable to get MPI size' + endif + + IRP_ELSE + mpi_rank = 0 + mpi_size = 1 + IRP_ENDIF + ASSERT (mpi_rank >= 0) + ASSERT (mpi_rank < mpi_size) + +END_PROVIDER + + +BEGIN_PROVIDER [ logical, mpi_master ] + implicit none + BEGIN_DOC + ! If true, rank is zero + END_DOC + mpi_master = (mpi_rank == 0) + if (mpi_master.and.(mpi_size > 1)) then + print *, 'MPI size: ', mpi_size + endif + +END_PROVIDER + +BEGIN_TEMPLATE + +subroutine broadcast_chunks_$double(A, LDA) + implicit none + integer*8, intent(in) :: LDA + $type, intent(inout) :: A(LDA) + BEGIN_DOC +! Broadcast with chunks of ~2GB + END_DOC + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: i, sze, ierr + do i=1,LDA,200000000/$8 + sze = min(LDA-i+1, 200000000/$8) + call MPI_BCAST (A(i), sze, MPI_$DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast chunks $double ', i + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + enddo + IRP_ENDIF +end + +SUBST [ double, type, 8, DOUBLE_PRECISION ] +double ; double precision ; 8 ; DOUBLE_PRECISION ;; +integer ; integer ; 4 ; INTEGER ;; +integer8 ; integer*8 ; 8 ; INTEGER8 ;; + +END_TEMPLATE + + +subroutine mpi_print(string) + implicit none + BEGIN_DOC +! Print string to stdout if the MPI rank is zero. + END_DOC + character*(*) :: string + if (mpi_master) then + print *, string + endif +end diff --git a/src/nuclei/EZFIO.cfg b/src/nuclei/EZFIO.cfg new file mode 100644 index 00000000..7bcbf013 --- /dev/null +++ b/src/nuclei/EZFIO.cfg @@ -0,0 +1,33 @@ +[nucl_num] +doc: Number of nuclei +type: integer +interface: ezfio, provider + +[nucl_label] +doc: Nuclear labels +type: character*(32) +size: (nuclei.nucl_num) +interface: ezfio, provider + +[nucl_charge] +doc: Nuclear charges +type:double precision +size: (nuclei.nucl_num) +interface: ezfio, provider + +[nucl_coord] +doc: Nuclear coordinates in the format (:, {x,y,z}) +type: double precision +size: (nuclei.nucl_num,3) +interface: ezfio + +[disk_access_nuclear_repulsion] +doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ] +type: Disk_access +interface: ezfio,provider,ocaml +default: None + +[nuclear_repulsion] +doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|) +type:double precision +interface: ezfio diff --git a/src/nuclei/NEED b/src/nuclei/NEED new file mode 100644 index 00000000..6cd4d4ca --- /dev/null +++ b/src/nuclei/NEED @@ -0,0 +1,2 @@ +ezfio_files +utils diff --git a/src/nuclei/README.rst b/src/nuclei/README.rst new file mode 100644 index 00000000..d7f3d8e2 --- /dev/null +++ b/src/nuclei/README.rst @@ -0,0 +1,8 @@ +====== +nuclei +====== + +This module contains data relative to the nuclei (coordinates, charge, +nuclear repulsion energy, etc). +The coordinates are expressed in atomic units. + diff --git a/src/nuclei/atomic_radii.irp.f b/src/nuclei/atomic_radii.irp.f new file mode 100644 index 00000000..7210980d --- /dev/null +++ b/src/nuclei/atomic_radii.irp.f @@ -0,0 +1,112 @@ +BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)] + implicit none + BEGIN_DOC + ! atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater + ! execpt for the Hydrogen atom where we took the value of Becke (1988, JCP) + END_DOC + + slater_bragg_radii = 0.d0 + + slater_bragg_radii(1) = 0.35d0 + slater_bragg_radii(2) = 0.35d0 + + slater_bragg_radii(3) = 1.45d0 + slater_bragg_radii(4) = 1.05d0 + + slater_bragg_radii(5) = 0.85d0 + slater_bragg_radii(6) = 0.70d0 + slater_bragg_radii(7) = 0.65d0 + slater_bragg_radii(8) = 0.60d0 + slater_bragg_radii(9) = 0.50d0 + slater_bragg_radii(10) = 0.45d0 + + slater_bragg_radii(11) = 1.80d0 + slater_bragg_radii(12) = 1.70d0 + + slater_bragg_radii(13) = 1.50d0 + slater_bragg_radii(14) = 1.25d0 + slater_bragg_radii(15) = 1.10d0 + slater_bragg_radii(16) = 1.00d0 + slater_bragg_radii(17) = 1.00d0 + slater_bragg_radii(18) = 1.00d0 + + slater_bragg_radii(19) = 2.20d0 + slater_bragg_radii(20) = 1.80d0 + + + slater_bragg_radii(21) = 1.60d0 + slater_bragg_radii(22) = 1.40d0 + slater_bragg_radii(23) = 1.34d0 + slater_bragg_radii(24) = 1.40d0 + slater_bragg_radii(25) = 1.40d0 + slater_bragg_radii(26) = 1.40d0 + slater_bragg_radii(27) = 1.35d0 + slater_bragg_radii(28) = 1.35d0 + slater_bragg_radii(29) = 1.35d0 + slater_bragg_radii(30) = 1.35d0 + + slater_bragg_radii(31) = 1.30d0 + slater_bragg_radii(32) = 1.25d0 + slater_bragg_radii(33) = 1.15d0 + slater_bragg_radii(34) = 1.15d0 + slater_bragg_radii(35) = 1.15d0 + slater_bragg_radii(36) = 1.15d0 + +END_PROVIDER + +BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (100)] + implicit none + integer :: i + do i = 1, 100 + slater_bragg_radii_ua(i) = slater_bragg_radii(i) * 1.889725989d0 + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom, (nucl_num)] + implicit none + integer :: i + do i = 1, nucl_num + slater_bragg_radii_per_atom(i) = slater_bragg_radii(int(nucl_charge(i))) + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom_ua, (nucl_num)] + implicit none + integer :: i + do i = 1, nucl_num + slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(int(nucl_charge(i))) + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, slater_bragg_type_inter_distance, (nucl_num, nucl_num)] + implicit none + integer :: i,j + double precision :: xhi_tmp,u_ij + slater_bragg_type_inter_distance = 0.d0 + do i = 1, nucl_num + do j = i+1, nucl_num + xhi_tmp = slater_bragg_radii_per_atom(i) / slater_bragg_radii_per_atom(j) + u_ij = (xhi_tmp - 1.d0 ) / (xhi_tmp +1.d0) + slater_bragg_type_inter_distance(i,j) = u_ij / (u_ij * u_ij - 1.d0) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, slater_bragg_type_inter_distance_ua, (nucl_num, nucl_num)] + implicit none + integer :: i,j + double precision :: xhi_tmp,u_ij + slater_bragg_type_inter_distance_ua = 0.d0 + do i = 1, nucl_num + do j = i+1, nucl_num + xhi_tmp = slater_bragg_radii_per_atom_ua(i) / slater_bragg_radii_per_atom_ua(j) + u_ij = (xhi_tmp - 1.d0 ) / (xhi_tmp +1.d0) + slater_bragg_type_inter_distance_ua(i,j) = u_ij / (u_ij * u_ij - 1.d0) + if(slater_bragg_type_inter_distance_ua(i,j).gt.0.5d0)then + slater_bragg_type_inter_distance_ua(i,j) = 0.5d0 + else if( slater_bragg_type_inter_distance_ua(i,j) .le.-0.5d0)then + slater_bragg_type_inter_distance_ua(i,j) = -0.5d0 + endif + enddo + enddo +END_PROVIDER diff --git a/src/nuclei/inertia.irp.f b/src/nuclei/inertia.irp.f new file mode 100644 index 00000000..99f7c39d --- /dev/null +++ b/src/nuclei/inertia.irp.f @@ -0,0 +1,33 @@ +BEGIN_PROVIDER [ double precision, inertia_tensor, (3,3) ] + implicit none + BEGIN_DOC + ! Inertia tensor + END_DOC + integer :: i,j,k + inertia_tensor = 0.d0 + do k=1,nucl_num + inertia_tensor(1,1) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2))**2 + (nucl_coord(k,3)-center_of_mass(3))**2) + inertia_tensor(2,2) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,3)-center_of_mass(3))**2) + inertia_tensor(3,3) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,2)-center_of_mass(2))**2) + inertia_tensor(1,2) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,2)-center_of_mass(2)) ) + inertia_tensor(1,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,3)-center_of_mass(3)) ) + inertia_tensor(2,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2)) * (nucl_coord(k,3)-center_of_mass(3)) ) + enddo + inertia_tensor(2,1) = inertia_tensor(1,2) + inertia_tensor(3,1) = inertia_tensor(1,3) + inertia_tensor(3,2) = inertia_tensor(2,3) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvectors, (3,3) ] +&BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvalues , (3) ] + implicit none + BEGIN_DOC + ! Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation. + END_DOC + integer :: k + call lapack_diagd(inertia_tensor_eigenvalues,inertia_tensor_eigenvectors,-inertia_tensor,3,3) + inertia_tensor_eigenvalues = -inertia_tensor_eigenvalues + print *, 'Rotational constants (GHZ):' + print *, (1805.65468542d0/(inertia_tensor_eigenvalues(k)+1.d-32), k=1,3) +END_PROVIDER + diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f new file mode 100644 index 00000000..c797ff30 --- /dev/null +++ b/src/nuclei/nuclei.irp.f @@ -0,0 +1,270 @@ +BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] + implicit none + + BEGIN_DOC + ! Nuclear coordinates in the format (:, {x,y,z}) + END_DOC + PROVIDE ezfio_filename nucl_label nucl_charge + + if (mpi_master) then + double precision, allocatable :: buffer(:,:) + nucl_coord = 0.d0 + allocate (buffer(nucl_num,3)) + buffer = 0.d0 + logical :: has + call ezfio_has_nuclei_nucl_coord(has) + if (.not.has) then + print *, irp_here + stop 1 + endif + call ezfio_get_nuclei_nucl_coord(buffer) + integer :: i,j + + do i=1,3 + do j=1,nucl_num + nucl_coord(j,i) = buffer(j,i) + enddo + enddo + deallocate(buffer) + + character*(64), parameter :: f = '(A16, 4(1X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' + double precision, parameter :: a0= 0.529177249d0 + + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Nuclear Coordinates (Angstroms)' + write(6,'(A)') '===============================' + write(6,'(A)') '' + write(6,ft) & + '================','============','============','============','============' + write(6,*) & + ' Atom Charge X Y Z ' + write(6,ft) & + '================','============','============','============','============' + do i=1,nucl_num + write(6,f) nucl_label(i), nucl_charge(i), & + nucl_coord(i,1)*a0, & + nucl_coord(i,2)*a0, & + nucl_coord(i,3)*a0 + enddo + write(6,ft) & + '================','============','============','============','============' + write(6,'(A)') '' + + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( nucl_coord, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read nucl_coord with MPI' + endif + IRP_ENDIF + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ] + implicit none + BEGIN_DOC + ! Transposed array of nucl_coord + END_DOC + integer :: i, k + nucl_coord_transp = 0.d0 + + do i=1,nucl_num + nucl_coord_transp(1,i) = nucl_coord(i,1) + nucl_coord_transp(2,i) = nucl_coord(i,2) + nucl_coord_transp(3,i) = nucl_coord(i,3) + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, nucl_dist_inv, (nucl_num,nucl_num) ] + implicit none + BEGIN_DOC + ! Inverse of the distance between nucleus I and nucleus J + END_DOC + + integer :: ie1, ie2, l + + do ie1 = 1, nucl_num + do ie2 = 1, nucl_num + if(ie1 /= ie2) then + nucl_dist_inv(ie2,ie1) = 1.d0/nucl_dist(ie2,ie1) + else + nucl_dist_inv(ie2,ie1) = 0.d0 + endif + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num,nucl_num) ] +&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num,nucl_num) ] +&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num,nucl_num) ] +&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num,nucl_num) ] +&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num,nucl_num) ] + implicit none + BEGIN_DOC + ! nucl_dist : Nucleus-nucleus distances + + ! nucl_dist_2 : Nucleus-nucleus distances squared + + ! nucl_dist_vec : Nucleus-nucleus distances vectors + END_DOC + + integer :: ie1, ie2, l + + do ie2 = 1,nucl_num + do ie1 = 1,nucl_num + nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1) + nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2) + nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3) + enddo + do ie1 = 1,nucl_num + nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +& + nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + & + nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2) + nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2)) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, nuclear_repulsion ] + implicit none + BEGIN_DOC + ! Nuclear repulsion energy + END_DOC + + PROVIDE mpi_master nucl_coord nucl_charge nucl_num + if (disk_access_nuclear_repulsion.EQ.'Read') then + logical :: has + + if (mpi_master) then + call ezfio_has_nuclei_nuclear_repulsion(has) + if (has) then + call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion) + else + print *, 'nuclei/nuclear_repulsion not found in EZFIO file' + stop 1 + endif + print*, 'Read nuclear_repulsion' + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( nuclear_repulsion, 1, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read nuclear_repulsion with MPI' + endif + IRP_ENDIF + + + else + + integer :: k,l + double precision :: Z12, r2, x(3) + nuclear_repulsion = 0.d0 + do l = 1, nucl_num + do k = 1, nucl_num + if(k == l) then + cycle + endif + Z12 = nucl_charge(k)*nucl_charge(l) + x(1) = nucl_coord(k,1) - nucl_coord(l,1) + x(2) = nucl_coord(k,2) - nucl_coord(l,2) + x(3) = nucl_coord(k,3) - nucl_coord(l,3) + r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3) + nuclear_repulsion += Z12/dsqrt(r2) + enddo + enddo + nuclear_repulsion *= 0.5d0 + end if + + call write_time(6) + call write_double(6,nuclear_repulsion,'Nuclear repulsion energy') + + if (disk_access_nuclear_repulsion.EQ.'Write') then + if (mpi_master) then + call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) + endif + endif + + +END_PROVIDER + + BEGIN_PROVIDER [ character*(4), element_name, (0:127)] +&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ] + implicit none + BEGIN_DOC + ! Array of the name of element, sorted by nuclear charge (integer) + END_DOC + integer :: iunit, i + integer, external :: getUnitAndOpen + character*(128) :: filename + if (mpi_master) then + call getenv('QP_ROOT',filename) + filename = trim(filename)//'/data/list_element.txt' + iunit = getUnitAndOpen(filename,'r') + element_mass(:) = 0.d0 + do i=0,127 + write(element_name(i),'(I4)') i + enddo + character*(80) :: buffer, dummy + do + read(iunit,'(A80)',end=10) buffer + read(buffer,*) i ! First read i + read(buffer,*) i, element_name(i), dummy, element_mass(i) + enddo + 10 continue + close(10) + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( element_name, 128*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read element_name with MPI' + endif + call MPI_BCAST( element_mass, 128, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read element_name with MPI' + endif + IRP_ENDIF + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, center_of_mass, (3) ] + implicit none + BEGIN_DOC + ! Center of mass of the molecule + END_DOC + integer :: i,j + double precision :: s + center_of_mass(:) = 0.d0 + s = 0.d0 + do i=1,nucl_num + do j=1,3 + center_of_mass(j) += nucl_coord(i,j)* element_mass(int(nucl_charge(i))) + enddo + s += element_mass(int(nucl_charge(i))) + enddo + s = 1.d0/s + center_of_mass(:) = center_of_mass(:)*s +END_PROVIDER + diff --git a/src/perturbation/EZFIO.cfg b/src/perturbation/EZFIO.cfg new file mode 100644 index 00000000..c4c304e0 --- /dev/null +++ b/src/perturbation/EZFIO.cfg @@ -0,0 +1,27 @@ +[do_pt2] +type: logical +doc: If `True`, compute the |PT2| contribution +interface: ezfio,provider,ocaml +default: True + +[pt2_max] +type: PT2_energy +doc: The selection process stops when the largest |PT2| (for all the state) is lower + than `pt2_max` in absolute value +interface: ezfio,provider,ocaml +default: 0.0001 + +[pt2_relative_error] +type: Normalized_float +doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error` +interface: ezfio,provider,ocaml +default: 0.002 + +[correlation_energy_ratio_max] +type: Normalized_float +doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). + Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`. +interface: ezfio,provider,ocaml +default: 1.00 + + diff --git a/src/perturbation/NEED b/src/perturbation/NEED new file mode 100644 index 00000000..76c1cf2d --- /dev/null +++ b/src/perturbation/NEED @@ -0,0 +1,3 @@ +determinants +hartree_fock +davidson diff --git a/src/perturbation/README.rst b/src/perturbation/README.rst new file mode 100644 index 00000000..19e6909a --- /dev/null +++ b/src/perturbation/README.rst @@ -0,0 +1,64 @@ +============ +perturbation +============ + + +All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are +perturbation computed using the routine `i_H_psi`. Other cases are not allowed. +The arguments of the `pt2_` are always: + +.. code-block:: fortran + + subroutine pt2_...( & + psi_ref, & + psi_ref_coefs, & + E_refs, & + det_pert, & + c_pert, & + e_2_pert, & + H_pert_diag, & + Nint, & + Ndet, & + N_st ) + + + integer , intent(in) :: Nint,Ndet,N_st + integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet) + double precision , intent(in) :: psi_ref_coefs(Ndet,N_st) + double precision , intent(in) :: E_refs(N_st) + integer(bit_kind), intent(in) :: det_pert(Nint,2) + double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag + + +`psi_ref` + bitstring of the determinants present in the various `N_st` states + +`psi_ref_coefs` + coefficients of the determinants on the various `N_st` states + +`E_refs` + Energy of the various `N_st` states + +`det_pert` + Perturber determinant + +`c_pert` + Perturbative coefficients for the various states + +`e_2_pert` + Perturbative energetic contribution for the various states + +`H_pert_diag` + Diagonal |H| matrix element of the perturber + +`Nint` + Should be equal to `N_int` + +`Ndet` + Number of determinants `i` in |Psi| on which we apply + +`N_st` + Number of states + + + diff --git a/src/perturbation/exc_max.irp.f b/src/perturbation/exc_max.irp.f new file mode 100644 index 00000000..15e86728 --- /dev/null +++ b/src/perturbation/exc_max.irp.f @@ -0,0 +1,4 @@ +BEGIN_PROVIDER [integer, max_exc_pert] + implicit none + max_exc_pert = 0 +END_PROVIDER diff --git a/src/perturbation/h0_type.irp.f b/src/perturbation/h0_type.irp.f new file mode 100644 index 00000000..17a47ce6 --- /dev/null +++ b/src/perturbation/h0_type.irp.f @@ -0,0 +1,12 @@ +BEGIN_PROVIDER [ character*32,h0_type ] + implicit none + BEGIN_DOC + ! Type of zeroth-order Hamiltonian + END_DOC + if (s2_eig) then + h0_type = 'SOP' + else + h0_type = 'EN' + endif +END_PROVIDER + diff --git a/src/perturbation/pert_single.irp.f b/src/perturbation/pert_single.irp.f new file mode 100644 index 00000000..e69de29b diff --git a/src/perturbation/perturbation.irp.f b/src/perturbation/perturbation.irp.f new file mode 100644 index 00000000..040f3026 --- /dev/null +++ b/src/perturbation/perturbation.irp.f @@ -0,0 +1,13 @@ +BEGIN_SHELL [ /usr/bin/env python2 ] +from perturbation import perturbations +import os + +filename = os.environ["QP_ROOT"]+"/src/perturbation/perturbation.template.f" +file = open(filename,'r') +template = file.read() +file.close() + +for p in perturbations: + print template.replace("$PERT",p) + +END_SHELL diff --git a/src/perturbation/perturbation.template.f b/src/perturbation/perturbation.template.f new file mode 100644 index 00000000..e9f5f8fd --- /dev/null +++ b/src/perturbation/perturbation.template.f @@ -0,0 +1,260 @@ +BEGIN_SHELL [ /usr/bin/env python2 ] +import perturbation +END_SHELL + + +subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + implicit none + BEGIN_DOC + ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply + ! routine. + END_DOC + + integer, intent(in) :: Nint, N_st, buffer_size, i_generator + integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size) + integer(bit_kind),intent(in) :: key_mask(Nint,2) + double precision, intent(in) :: fock_diag_tmp(2,0:mo_num) + double precision, intent(in) :: electronic_energy(N_st) + double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st) + double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) + double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) + integer :: i,k,l, c_ref, ni, ex + integer, external :: connected_to_ref + logical, external :: is_in_wavefunction + + integer(bit_kind), allocatable :: minilist(:,:,:) + integer, allocatable :: idx_minilist(:) + integer :: N_minilist + + integer(bit_kind), allocatable :: minilist_gen(:,:,:) + integer :: N_minilist_gen + logical :: fullMatch + logical, external :: is_connected_to + + integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:) + integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:) + integer :: mobiles(2), smallerlist + + + integer(bit_kind), allocatable :: microlist_gen(:,:,:) + integer, allocatable :: idx_microlist_gen(:), N_microlist_gen(:), ptr_microlist_gen(:) + + allocate( minilist(Nint,2,N_det_selectors), & + minilist_gen(Nint,2,N_det_generators), & + idx_minilist(N_det_selectors)) + + + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (buffer_size >= 0) + ASSERT (minval(sum_norm_pert) >= 0.d0) + ASSERT (N_st > 0) + + + call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) + + + if(fullMatch) then + deallocate( minilist, minilist_gen, idx_minilist ) + return + end if + + call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) + allocate( microlist(Nint,2,N_minilist*4), & + idx_microlist(N_minilist*4), & + ptr_microlist(0:mo_num*2+1), & + N_microlist(0:mo_num*2) ) + + allocate( microlist_gen(Nint,2,N_minilist_gen*4), & + idx_microlist_gen(N_minilist_gen*4 ), & + ptr_microlist_gen(0:mo_num*2+1), & + N_microlist_gen(0:mo_num*2) ) + + if(key_mask(1,1) /= 0) then + + call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) + call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint) + + allocate(microlist_zero(Nint,2,N_minilist)) + allocate(idx_microlist_zero(N_minilist)) + + + do i=0,mo_num*2 + do k=ptr_microlist(i),ptr_microlist(i+1)-1 + idx_microlist(k) = idx_minilist(idx_microlist(k)) + end do + end do + + + if(N_microlist(0) > 0) then +! TODO OLD +! microlist_zero(:,:,1:N_microlist(0)) = microlist(:,:,1:N_microlist(0)) +! idx_microlist_zero(1:N_microlist(0)) = idx_microlist(1:N_microlist(0)) +! TODO OLD + ASSERT (N_microlist(0) <= N_minilist) + do l=1,N_microlist(0) + do k=1,Nint + microlist_zero(k,1,l) = microlist(k,1,l) + microlist_zero(k,2,l) = microlist(k,2,l) + enddo + idx_microlist_zero(l) = idx_microlist(l) + enddo + end if + + end if + + do i=1,buffer_size + + if (is_in_wavefunction(buffer(1,1,i),Nint)) then + cycle + endif + + if(key_mask(1,1) /= 0) then + call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint) + if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then + smallerlist = mobiles(1) + else + smallerlist = mobiles(2) + end if + + if(N_microlist_gen(smallerlist) > 0) then +! TODO OLD +! if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,ptr_microlist_gen(smallerlist):ptr_microlist_gen(smallerlist+1)-1), Nint, N_microlist_gen(smallerlist))) then +! TODO OLD + ASSERT (ptr_microlist_gen(smallerlist) <= N_minilist_gen*4) + if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,ptr_microlist_gen(smallerlist)), Nint, N_microlist_gen(smallerlist))) then + cycle + end if + end if + if(N_microlist_gen(0) > 0) then +! TODO OLD +! if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then +! TODO OLD + if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,1), Nint, N_microlist_gen(0))) then + cycle + end if + end if + + if(N_microlist(smallerlist) > 0) then +! TODO OLD +! microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) +! idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) +! TODO OLD + ASSERT ( ptr_microlist(1)+N_microlist(smallerlist)-1 <= N_minilist ) + ASSERT ( ptr_microlist(smallerlist)+N_microlist(smallerlist)-1 <= N_minilist*4 ) + do l=0, N_microlist(smallerlist)-1 + do k=1,Nint + microlist_zero(k,1,ptr_microlist(1)+l) = microlist(k,1,ptr_microlist(smallerlist)+l) + microlist_zero(k,2,ptr_microlist(1)+l) = microlist(k,2,ptr_microlist(smallerlist)+l) + enddo + idx_microlist_zero(ptr_microlist(1)+l) = idx_microlist(ptr_microlist(smallerlist)+l) + enddo + end if + call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & + c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0), & + n_st,microlist_zero,idx_microlist_zero,N_microlist(smallerlist)+N_microlist(0)) + else + ASSERT (N_minilist_gen <= N_det_generators) + if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then + cycle + end if + + call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & + c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) + end if + +! call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & +! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) + + do k = 1,N_st + e_2_pert_buffer(k,i) = e_2_pert(k) + coef_pert_buffer(k,i) = c_pert(k) + sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k) + sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k) + sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k) + enddo + + enddo + deallocate( minilist, minilist_gen, idx_minilist, & + microlist, idx_microlist, N_microlist,ptr_microlist, & + microlist_gen, idx_microlist_gen,N_microlist_gen,ptr_microlist_gen ) +end + + +subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) + implicit none + BEGIN_DOC + ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply + ! routine. + END_DOC + + integer, intent(in) :: Nint, N_st, buffer_size, i_generator + integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size) + integer(bit_kind),intent(in) :: key_mask(Nint,2) + double precision, intent(in) :: fock_diag_tmp(2,0:mo_num) + double precision, intent(in) :: electronic_energy(N_st) + double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st) + double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) + double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) + integer :: i,k, c_ref, ni, ex + integer, external :: connected_to_ref_by_mono + logical, external :: is_in_wavefunction + + integer(bit_kind), allocatable :: minilist(:,:,:) + integer, allocatable :: idx_minilist(:) + integer :: N_minilist + + integer(bit_kind), allocatable :: minilist_gen(:,:,:) + integer :: N_minilist_gen + logical :: fullMatch + logical, external :: is_connected_to + + allocate( minilist(Nint,2,N_det_selectors), & + minilist_gen(Nint,2,N_det_generators), & + idx_minilist(N_det_selectors) ) + + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (buffer_size >= 0) + ASSERT (minval(sum_norm_pert) >= 0.d0) + ASSERT (N_st > 0) + + call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint) + call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) + + if(fullMatch) then + deallocate( minilist, minilist_gen, idx_minilist ) + return + end if + + + do i=1,buffer_size + + c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det) + + if (c_ref /= 0) then + cycle + endif + + if (is_in_wavefunction(buffer(1,1,i),Nint)) then + cycle + endif + + call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & + c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) + + do k = 1,N_st + e_2_pert_buffer(k,i) = e_2_pert(k) + coef_pert_buffer(k,i) = c_pert(k) + sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k) + sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k) + sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k) + enddo + + enddo + deallocate( minilist, minilist_gen, idx_minilist ) + +end + diff --git a/src/perturbation/pt2_equations.irp.f b/src/perturbation/pt2_equations.irp.f new file mode 100644 index 00000000..401e09c3 --- /dev/null +++ b/src/perturbation/pt2_equations.irp.f @@ -0,0 +1,309 @@ +BEGIN_TEMPLATE + +subroutine pt2_epstein_nesbet ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! Compute the standard Epstein-Nesbet perturbative first order coefficient and + ! second order energetic contribution for the various N_st states. + ! + ! `c_pert(i)` = $\\frac{\langle i|H|\\alpha \\rangle}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$. + ! + ! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$. + ! + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock, h + double precision :: i_H_psi_array(N_st) + PROVIDE selection_criterion + + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) + call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + + + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + do i =1,N_st + if(electronic_energy(i)>h.and.electronic_energy(i).ne.0.d0)then + c_pert(i) = -1.d0 + e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0 + else if (dabs(electronic_energy(i) - h) > 1.d-6) then + c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h) + H_pert_diag(i) = h*c_pert(i)*c_pert(i) + e_2_pert(i) = c_pert(i) * i_H_psi_array(i) + else + c_pert(i) = -1.d0 + e_2_pert(i) = -dabs(i_H_psi_array(i)) + H_pert_diag(i) = h + endif + enddo + +end + +subroutine pt2_qdpt ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! Computes the QDPT first order coefficient and second order energetic contribution + ! for the various N_st states. + ! + ! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\langle i|H|i \\rangle - \\langle \\alpha|H|\\alpha \\rangle}$. + ! + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock, h, E, diag_H_mat_elem, hij + double precision :: i_H_psi_array(N_st) + integer :: degree + double precision :: delta_E + PROVIDE selection_criterion + + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) + call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + + + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + c_pert = 0.d0 + do j=1,N_det_selectors + call get_excitation_degree(det_ref, psi_selectors(1,1,j), degree, Nint) + if (degree > 2) then + E = diag_H_mat_elem(psi_selectors(1,1,j),Nint) + else + E = diag_H_mat_elem_fock(det_ref,det_ref,fock_diag_tmp,Nint) + endif + delta_E = E-h +! delta_E = electronic_energy(1) - h + call i_H_j(psi_selectors(1,1,j),det_pert,Nint,hij) + if (dabs(delta_e) > 1.d-3) then + do i =1,N_st + c_pert(i) += psi_selectors_coef(j,i) * hij / delta_e + enddo + endif + enddo + do i =1,N_st + e_2_pert(i) = c_pert(i)*i_H_psi_array(i) + H_pert_diag(i) = h*c_pert(i)*c_pert(i) + enddo + +end + + +subroutine pt2_epstein_nesbet_2x2 ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution + ! for the various N_st states. + ! + ! `e_2_pert(i)` = $\\frac{1}{2} ( \\langle \\alpha|H|\\alpha \\rangle - E_n) - \\sqrt{ (\\langle \\alpha|H|\\alpha \\rangle - E_n)^2 + 4 \\langle i|H|\\alpha \\rangle^2 }$. + ! + ! `c_pert(i)` = `e_2_pert(i)` $\\times \\frac{1}{ \\langle i|H|\\alpha \\rangle}$. + ! + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock,delta_e, h + double precision :: i_H_psi_array(N_st) + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + + call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) + !call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + do i =1,N_st + if (i_H_psi_array(i) /= 0.d0) then + delta_e = h - electronic_energy(i) + if (delta_e > 0.d0) then + e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i))) + else + e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i))) + endif + if (dabs(i_H_psi_array(i)) > 1.d-6) then + c_pert(i) = e_2_pert(i)/i_H_psi_array(i) + else + c_pert(i) = 0.d0 + endif + H_pert_diag(i) = h*c_pert(i)*c_pert(i) + else + e_2_pert(i) = 0.d0 + c_pert(i) = 0.d0 + H_pert_diag(i) = 0.d0 + endif + enddo + +end + + + +subroutine pt2_epstein_nesbet_2x2_no_ci_diag($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution + ! + ! for the various N_st states. + ! + ! e_2_pert(i) = 0.5 * (( - E(i) ) - sqrt( ( - E(i)) ^2 + 4 ^2 ) + ! + ! c_pert(i) = e_2_pert(i)/ + ! + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock,delta_e, h + double precision :: i_H_psi_array(N_st) + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + PROVIDE psi_energy + + call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) + + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + do i =1,N_st + if (i_H_psi_array(i) /= 0.d0) then + delta_e = h - psi_energy(i) + if (delta_e > 0.d0) then + e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i))) + else + e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i))) + endif + if (dabs(i_H_psi_array(i)) > 1.d-6) then + c_pert(i) = e_2_pert(i)/i_H_psi_array(i) + else + c_pert(i) = 0.d0 + endif + H_pert_diag(i) = h*c_pert(i)*c_pert(i) + else + e_2_pert(i) = 0.d0 + c_pert(i) = 0.d0 + H_pert_diag(i) = 0.d0 + endif + enddo + +end + + + +subroutine pt2_moller_plesset ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! Computes the standard Moller-Plesset perturbative first order coefficient and second + ! order energetic contribution for the various N_st states. + ! + ! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\text{difference of orbital energies}}$. + ! + ! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{\\text{difference of orbital energies}}$. + ! + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock + integer :: exc(0:2,2,2) + integer :: degree + double precision :: phase,delta_e,h + double precision :: i_H_psi_array(N_st) + integer :: h1,h2,p1,p2,s1,s2 + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint) + if (degree == 2) then + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + & + (Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2)) + else if (degree == 1) then + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + delta_e = Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1) + else + delta_e = 0.d0 + endif + + if (dabs(delta_e) > 1.d-10) then + delta_e = 1.d0/delta_e + call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + else + i_H_psi_array(:) = 0.d0 + h = 0.d0 + endif + do i =1,N_st + H_pert_diag(i) = h + c_pert(i) = i_H_psi_array(i) *delta_e + e_2_pert(i) = c_pert(i) * i_H_psi_array(i) + enddo + +end + +subroutine pt2_dummy ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + ! Dummy perturbation to add all connected determinants. + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock, h + double precision :: i_H_psi_array(N_st) + PROVIDE selection_criterion + + call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + do i =1,N_st + if (i_H_psi_array(i) /= 0.d0) then + c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h) + H_pert_diag(i) = h*c_pert(i)*c_pert(i) + e_2_pert(i) = 1.d0 + else + c_pert(i) = 0.d0 + e_2_pert(i) = 0.d0 + H_pert_diag(i) = 0.d0 + endif + enddo + +end + + + +SUBST [ arguments, declarations ] + +electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ; + + integer, intent(in) :: Nint + integer, intent(in) :: ndet + integer, intent(in) :: N_st + integer, intent(in) :: N_minilist + integer(bit_kind), intent(in) :: det_ref (Nint,2) + integer(bit_kind), intent(in) :: det_pert(Nint,2) + double precision , intent(in) :: fock_diag_tmp(2,mo_num+1) + double precision , intent(in) :: electronic_energy(N_st) + double precision , intent(out) :: c_pert(N_st) + double precision , intent(out) :: e_2_pert(N_st) + double precision, intent(out) :: H_pert_diag(N_st) + integer, intent(in) :: idx_minilist(0:N_det_selectors) + integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors) +;; + + +END_TEMPLATE + +! Note : If the arguments are changed here, they should also be changed accordingly in +! the perturbation.template.f file. + diff --git a/src/perturbation/selection.irp.f b/src/perturbation/selection.irp.f new file mode 100644 index 00000000..2d00f35f --- /dev/null +++ b/src/perturbation/selection.irp.f @@ -0,0 +1,131 @@ +subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, & + N_st,Nint,iproc,select_max_out) + use bitmasks + implicit none + BEGIN_DOC + ! Fill the H_apply buffer with determiants for the selection + END_DOC + + integer, intent(in) :: n_selected, Nint, N_st, iproc + integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) + double precision, intent(in) :: e_2_pert_buffer(N_st,n_selected) + double precision, intent(in) :: coef_pert_buffer(N_st,n_selected) + double precision, intent(inout):: select_max_out + integer :: i,j,k,l + integer :: new_size + double precision :: s, smin, smax + logical :: is_selected + PROVIDE H_apply_buffer_allocated N_int + ASSERT (Nint > 0) + ASSERT (N_int == N_int) + ASSERT (N_selected >= 0) + call omp_set_lock(H_apply_buffer_lock(1,iproc)) + new_size = H_apply_buffer(iproc)%N_det + n_selected + + if (new_size > h_apply_buffer(iproc)%sze) then + call resize_h_apply_buffer(max(h_apply_buffer(iproc)%sze*2,new_size),iproc) + endif + do i=1,H_apply_buffer(iproc)%N_det + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num) + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num) + enddo + l=H_apply_buffer(iproc)%N_det + do i=1,n_selected + + is_selected = .False. + do j=1,N_st + s = dabs(e_2_pert_buffer(j,i)) + is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected + select_max_out = max(select_max_out,s) + enddo + + if (is_selected) then + l = l+1 + do j=1,N_int + h_apply_buffer(iproc)%det(j,1,l) = det_buffer(j,1,i) + h_apply_buffer(iproc)%det(j,2,l) = det_buffer(j,2,i) + enddo + do j=1,N_st + H_apply_buffer(iproc)%e2(l,j) = e_2_pert_buffer(j,i) + H_apply_buffer(iproc)%coef(l,j) = coef_pert_buffer(j,i) + enddo + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num) + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num) + endif + enddo + H_apply_buffer(iproc)%N_det = l + do i=1,H_apply_buffer(iproc)%N_det + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num) + ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num) + enddo + call omp_unset_lock(H_apply_buffer_lock(1,iproc)) +end + + BEGIN_PROVIDER [ double precision, selection_criterion ] +&BEGIN_PROVIDER [ double precision, selection_criterion_min ] +&BEGIN_PROVIDER [ double precision, selection_criterion_factor ] + implicit none + BEGIN_DOC + ! Threshold to select determinants. Set by selection routines. + END_DOC + selection_criterion = 0.1d0 + selection_criterion_factor = 0.01d0 + selection_criterion_min = selection_criterion + +END_PROVIDER + +subroutine remove_small_contributions + implicit none + BEGIN_DOC +! Remove determinants with small contributions. N_states is assumed to be +! provided. + END_DOC + integer :: i,j,k, N_removed + logical, allocatable :: keep(:) + double precision :: i_H_psi_array(N_states) + + allocate (keep(N_det)) + call diagonalize_CI + do i=1,N_det + keep(i) = .True. + enddo + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,i_H_psi_array) & + !$OMP SHARED(k,psi_det_sorted,psi_coef_sorted,N_int,N_det,psi_det_size,N_states, & + !$OMP selection_criterion_min,keep,N_det_generators) & + !$OMP REDUCTION(+:N_removed) + !$OMP DO + do i=2*N_det_generators+1, N_det + call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,min(N_det,2*N_det_generators),psi_det_size,N_states,i_H_psi_array) + keep(i) = .False. + do j=1,N_states + keep(i) = keep(i) .or. (-(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + N_removed = 0 + k = 0 + do i=1, N_det + PROVIDE psi_coef psi_det psi_det_sorted psi_coef_sorted + if (keep(i)) then + k += 1 + do j=1,N_int + psi_det(j,1,k) = psi_det_sorted(j,1,i) + psi_det(j,2,k) = psi_det_sorted(j,2,i) + enddo + do j=1,N_states + psi_coef(k,j) = psi_coef_sorted(i,j) + enddo + else + N_removed += 1 + endif + enddo + deallocate(keep) + if (N_removed > 0) then + N_det = N_det - N_removed + SOFT_TOUCH N_det psi_det psi_coef + call write_int(6,N_removed, 'Removed determinants') + endif +end + diff --git a/src/perturbation/var_pt2_ratio_provider.irp.f b/src/perturbation/var_pt2_ratio_provider.irp.f new file mode 100644 index 00000000..3d0d5cec --- /dev/null +++ b/src/perturbation/var_pt2_ratio_provider.irp.f @@ -0,0 +1,10 @@ +BEGIN_PROVIDER [ double precision, var_pt2_ratio ] + implicit none + BEGIN_DOC + ! The selection process stops when the energy ratio variational/(variational+PT2) + ! is equal to var_pt2_ratio + END_DOC + + var_pt2_ratio = correlation_energy_ratio_max +END_PROVIDER + diff --git a/src/pseudo/EZFIO.cfg b/src/pseudo/EZFIO.cfg new file mode 100644 index 00000000..952ebe04 --- /dev/null +++ b/src/pseudo/EZFIO.cfg @@ -0,0 +1,88 @@ +[nucl_charge_remove] +doc: Nuclear charges removed per atom +type:double precision +size: (nuclei.nucl_num) +interface: ezfio, provider + +[pseudo_klocmax] +doc: Maximum value of k for the local component +type:integer +interface: ezfio,provider + +[pseudo_n_k] +doc: Number of gaussians in the local component +type: integer +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_klocmax) + +[pseudo_v_k] +doc: Coefficients in the local component +type: double precision +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_klocmax) + +[pseudo_dz_k] +doc: Exponents in the local component +type: double precision +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_klocmax) + +[pseudo_lmax] +doc: Maximum angular momentum +type:integer +interface: ezfio,provider + +[pseudo_kmax] +doc: Maximum number of functions in the non-local component +type:integer +interface: ezfio,provider + +[pseudo_n_kl] +doc: Number of functions in the non-local component +type: integer +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) + +[pseudo_v_kl] +doc: Coefficients in the non-local component +type: double precision +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) + +[pseudo_dz_kl] +doc: Exponents in the non-local component +type: double precision +interface: ezfio,provider +size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) + +[do_pseudo] +type: logical +doc: If `True`, pseudo-potentials are used. +interface: ezfio,provider,ocaml +default: False + +[pseudo_grid_size] +type: integer +doc: Nb of points of the grid for the QMC interfaces +interface: ezfio,provider,ocaml +default: 1000 + +[pseudo_grid_rmax] +type: double precision +doc: R_max of the QMC grid +interface: ezfio,provider,ocaml +default: 10.0 + +[ao_pseudo_grid] +type: double precision +doc: Grid for the QMC interface +interface: ezfio +size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size) + +[mo_pseudo_grid] +type: double precision +doc: Grid for the QMC interface +interface: ezfio +size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size) + + diff --git a/src/pseudo/NEED b/src/pseudo/NEED new file mode 100644 index 00000000..d2066b18 --- /dev/null +++ b/src/pseudo/NEED @@ -0,0 +1 @@ +nuclei diff --git a/src/pseudo/README.rst b/src/pseudo/README.rst new file mode 100644 index 00000000..42cca6d0 --- /dev/null +++ b/src/pseudo/README.rst @@ -0,0 +1,5 @@ +====== +pseudo +====== + +This module defines the |EZFIO| parameters of the effective core potentials. diff --git a/src/psiref_cas/NEED b/src/psiref_cas/NEED new file mode 100644 index 00000000..a0b957fa --- /dev/null +++ b/src/psiref_cas/NEED @@ -0,0 +1 @@ +psiref_utils diff --git a/src/psiref_cas/README.rst b/src/psiref_cas/README.rst new file mode 100644 index 00000000..4e05e0f3 --- /dev/null +++ b/src/psiref_cas/README.rst @@ -0,0 +1,7 @@ +========== +psiref_cas +========== + +Reference wave function is defined as a |CAS| wave function. +This module is required for |CAS-SD|, |MRPT| or |MRCC|. + diff --git a/src/psiref_cas/psi_ref.irp.f b/src/psiref_cas/psi_ref.irp.f new file mode 100644 index 00000000..78dd2239 --- /dev/null +++ b/src/psiref_cas/psi_ref.irp.f @@ -0,0 +1,103 @@ +use bitmasks + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_ref ] + implicit none + BEGIN_DOC + ! CAS wave function, defined from the application of the CAS bitmask on the + ! determinants. idx_cas gives the indice of the CAS determinant in psi_det. + END_DOC + integer :: i,j,k + N_det_ref = N_det_cas + do i=1,N_det_ref + do k=1,N_int + psi_ref(k,1,i) = psi_cas(k,1,i) + psi_ref(k,2,i) = psi_cas(k,2,i) + enddo + idx_ref(i) = idx_cas(i) + enddo + do k=1,N_states + do i=1,N_det_ref + psi_ref_coef(i,k) = psi_cas_coef(i,k) + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ] + implicit none + BEGIN_DOC + ! 1/psi_ref_coef + END_DOC + integer :: i, i_state + do i_state=1,N_states + do i=1,N_det_ref + psi_ref_coef_inv(i,i_state) = 1.d0/psi_ref_coef(i,i_state) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ] + implicit none + BEGIN_DOC + ! Projection of the CAS wave function on the restart wave function. + END_DOC + integer :: i,j,k + integer, save :: ifirst + + if(ifirst == 0)then + ifirst = 1 + do i=1,N_det_ref + do k=1,N_int + psi_ref_restart(k,1,i) = psi_cas(k,1,i) + psi_ref_restart(k,2,i) = psi_cas(k,2,i) + enddo + enddo + do k=1,N_states + do i=1,N_det_ref + psi_ref_coef_restart(i,k) = psi_cas_coef(i,k) + enddo + enddo + endif + +END_PROVIDER + + BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)] +&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)] + implicit none + integer :: i,j + norm_psi_ref = 0.d0 + do j = 1, N_states + do i = 1, N_det_ref + norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j) + enddo + inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j))) + print *, inv_norm_psi_ref(j) + enddo + + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)] + implicit none + integer :: i,j + do j = 1, N_states + do i = 1, N_det_ref + psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j) + enddo + enddo + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)] + implicit none + integer :: i,j + do j = 1, N_states + do i = 1, N_det_non_ref + psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j) + enddo + enddo + END_PROVIDER diff --git a/src/psiref_utils/NEED b/src/psiref_utils/NEED new file mode 100644 index 00000000..746319d9 --- /dev/null +++ b/src/psiref_utils/NEED @@ -0,0 +1,2 @@ +bitmask +determinants diff --git a/src/psiref_utils/README.rst b/src/psiref_utils/README.rst new file mode 100644 index 00000000..d4b70a89 --- /dev/null +++ b/src/psiref_utils/README.rst @@ -0,0 +1,9 @@ +============ +psiref_utils +============ + + +Utilities related to the use of a reference wave function. This module +needs to be loaded with any `psi_ref_*` module. + + diff --git a/src/psiref_utils/extract_ref.irp.f b/src/psiref_utils/extract_ref.irp.f new file mode 100644 index 00000000..b7b70b7a --- /dev/null +++ b/src/psiref_utils/extract_ref.irp.f @@ -0,0 +1,24 @@ +subroutine extract_ref + implicit none + BEGIN_DOC + ! Replaces the total wave function by the normalized projection on the reference + END_DOC + + integer :: i,j,k + do k=1,N_states + do j=1,N_det_ref + psi_coef(j,k) = psi_ref_coef_normalized(j,k) + enddo + enddo + + do j=1,N_det_ref + do k=1,N_int + psi_det(k,1,j) = psi_ref(k,1,j) + psi_det(k,2,j) = psi_ref(k,2,j) + enddo + enddo + N_det = N_det_ref + + call save_wavefunction + +end diff --git a/src/psiref_utils/psi_ref_excitations_operators.irp.f b/src/psiref_utils/psi_ref_excitations_operators.irp.f new file mode 100644 index 00000000..267b49fa --- /dev/null +++ b/src/psiref_utils/psi_ref_excitations_operators.irp.f @@ -0,0 +1,45 @@ +use bitmasks + + BEGIN_PROVIDER [integer(bit_kind), holes_operators, (N_int,2)] +&BEGIN_PROVIDER [integer(bit_kind), particles_operators, (N_int,2)] + + BEGIN_DOC + ! holes_operators represents an array of integers where all the holes have + ! been done going from psi_ref to psi_non_ref + ! particles_operators represents an array of integers where all the particles have + ! been done going from psi_ref to psi_non_ref + END_DOC + holes_operators = 0_bit_kind + particles_operators = 0_bit_kind + implicit none + integer(bit_kind), allocatable :: key_test(:,:) + integer(bit_kind), allocatable :: holes(:,:),particles(:,:) + allocate(key_test(N_int,2)) + allocate(holes(N_int,2),particles(N_int,2)) + integer :: i,j,k + print*,'providing holes_operators and particles_operators' + do i = 1, N_det_ref + do j = 1, N_det_non_ref + do k = 1, N_int + key_test(k,1) = xor(psi_ref(k,1,i),psi_non_ref(k,1,j)) + key_test(k,2) = xor(psi_ref(k,2,i),psi_non_ref(k,2,j)) + enddo + do k = 1,N_int + holes(k,1) = iand(psi_ref(k,1,i),key_test(k,1)) + holes(k,2) = iand(psi_ref(k,2,i),key_test(k,2)) + particles(k,1) = iand(psi_non_ref(k,1,j),key_test(k,1)) + particles(k,2) = iand(psi_non_ref(k,2,j),key_test(k,2)) + enddo + do k = 1, N_int + holes_operators(k,1) = ior(holes_operators(k,1),holes(k,1)) + holes_operators(k,2) = ior(holes_operators(k,2),holes(k,2)) + particles_operators(k,1) = ior(particles_operators(k,1),particles(k,1)) + particles_operators(k,2) = ior(particles_operators(k,2),particles(k,2)) + enddo + enddo + enddo + + deallocate(key_test) + deallocate(holes,particles) + +END_PROVIDER diff --git a/src/psiref_utils/psi_ref_utils.irp.f b/src/psiref_utils/psi_ref_utils.irp.f new file mode 100644 index 00000000..19e42283 --- /dev/null +++ b/src/psiref_utils/psi_ref_utils.irp.f @@ -0,0 +1,341 @@ +use bitmasks + + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! Reference determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, & + psi_ref_sorted_bit, psi_ref_coef_sorted_bit, N_states) + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size) ] + implicit none + BEGIN_DOC +! Transposed psi_ref_coef + END_DOC + integer :: i,j + do j=1,N_det_ref + do i=1, n_states + psi_ref_coef_transp(i,j) = psi_ref_coef(j,i) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ] + implicit none + BEGIN_DOC +! Normalized coefficients of the reference + END_DOC + integer :: i,j,k + do k=1,N_states + do j=1,N_det_ref + psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k) + enddo + call normalize(psi_ref_coef_normalized(1,k), N_det_ref) + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ] + implicit none + BEGIN_DOC +! Transposed psi_non_ref_coef + END_DOC + integer :: i,j + do j=1,N_det_non_ref + do i=1, n_states + psi_non_ref_coef_transp(i,j) = psi_non_ref_coef(j,i) + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, idx_non_ref_rev, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_non_ref ] + implicit none + BEGIN_DOC + ! Set of determinants which are not part of the reference, defined from the application + ! of the reference bitmask on the determinants. + ! idx_non_ref gives the indice of the determinant in psi_det. + ! idx_non_ref_rev gives the reverse. + END_DOC + integer :: i_non_ref,j,k + integer :: degree + logical :: in_ref + i_non_ref =0 + idx_non_ref_rev = 0 + do k=1,N_det + in_ref = .False. + do j=1,N_det_ref + call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int) + if (degree == 0) then + in_ref = .True. + exit + endif + enddo + if (.not.in_ref) then + double precision :: hij + i_non_ref += 1 + do j=1,N_int + psi_non_ref(j,1,i_non_ref) = psi_det(j,1,k) + psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k) + enddo + do j=1,N_states + psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j) + enddo + idx_non_ref(i_non_ref) = k + idx_non_ref_rev(k) = i_non_ref + endif + enddo + N_det_non_ref = i_non_ref + if (N_det_non_ref < 1) then + print *, 'Warning : All determinants are in the reference' + endif +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (psi_det_size,n_states) ] + implicit none + BEGIN_DOC + ! Set of determinants which are not part of the reference, defined from the application + ! of the reference bitmask on the determinants. + ! idx_non_ref gives the indice of the determinant in psi_det. + ! But this is with respect to the restart wave function. + END_DOC + integer :: i_non_ref,j,k + integer :: degree + logical :: in_ref + integer, save :: ifirst = 0 + if(ifirst==0)then + ifirst = 1 + i_non_ref =0 + do k=1,N_det + in_ref = .False. + do j=1,N_det_ref + call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int) + if (degree == 0) then + in_ref = .True. + exit + endif + enddo + if (.not.in_ref) then + double precision :: hij + i_non_ref += 1 + do j=1,N_int + psi_non_ref_restart(j,1,i_non_ref) = psi_det(j,1,k) + psi_non_ref_restart(j,2,i_non_ref) = psi_det(j,2,k) + enddo + do j=1,N_states + psi_non_ref_coef_restart(i_non_ref,j) = psi_coef(k,j) + enddo + endif + enddo + endif +END_PROVIDER + + + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! Reference determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, size(psi_non_ref_coef,1), & + psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit, N_states) + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)] + implicit none + integer :: i,j + double precision :: hij + do i = 1, N_det_ref + do j = 1, N_det_ref + call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + H_matrix_ref(i,j) = hij + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_ref_coef_diagonalized, (N_det_ref,N_states)] +&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)] + implicit none + integer :: i,j + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) + allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref)) + allocate (eigenvalues(N_det_ref)) + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_ref,size(H_matrix_ref,1),N_det_ref) + do i = 1, N_states + psi_ref_energy_diagonalized(i) = eigenvalues(i) + do j = 1, N_det_ref + psi_ref_coef_diagonalized(j,i) = eigenvectors(j,i) + enddo + enddo + deallocate (eigenvectors) + deallocate (eigenvalues) + + + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)] + implicit none + integer :: i,j,k + double precision :: hij,norm,u_dot_v + psi_ref_energy = 0.d0 + + + do k = 1, N_states + norm = 0.d0 + do i = 1, N_det_ref + norm += psi_ref_coef(i,k) * psi_ref_coef(i,k) + do j = 1, N_det_ref + psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j) + enddo + enddo + psi_ref_energy(k) = psi_ref_energy(k) /norm + enddo + +END_PROVIDER + + +logical function is_in_psi_ref(key,Nint) + use bitmasks + implicit none + BEGIN_DOC +! True if the determinant ``det`` is in the wave function + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint,2) + integer, external :: get_index_in_psi_ref_sorted_bit + + !DIR$ FORCEINLINE + is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0 +end + +integer function get_index_in_psi_ref_sorted_bit(key,Nint) + use bitmasks + BEGIN_DOC +! Returns the index of the determinant in the ``psi_ref_sorted_bit`` array + END_DOC + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: i, ibegin, iend, istep, l + integer*8 :: det_ref, det_search + integer*8, external :: det_search_key + logical :: in_wavefunction + + in_wavefunction = .False. + get_index_in_psi_ref_sorted_bit = 0 + ibegin = 1 + iend = N_det+1 + + !DIR$ FORCEINLINE + det_ref = det_search_key(key,Nint) + !DIR$ FORCEINLINE + det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint) + + istep = shiftr(iend-ibegin,1) + i=ibegin+istep + do while (istep > 0) + !DIR$ FORCEINLINE + det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint) + if ( det_search > det_ref ) then + iend = i + else if ( det_search == det_ref ) then + exit + else + ibegin = i + endif + istep = shiftr(iend-ibegin,1) + i = ibegin + istep + end do + + !DIR$ FORCEINLINE + do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref) + i = i-1 + if (i == 0) then + exit + endif + enddo + i += 1 + + if (i > N_det) then + return + endif + + !DIR$ FORCEINLINE + do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref) + if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or. & + (key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then + continue + else + in_wavefunction = .True. + !DIR$ IVDEP + !DIR$ LOOP COUNT MIN(3) + do l=2,Nint + if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or. & + (key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then + in_wavefunction = .False. + endif + enddo + if (in_wavefunction) then + get_index_in_psi_ref_sorted_bit = i +! exit + return + endif + endif + i += 1 + if (i > N_det) then +! exit + return + endif + + enddo + +end + +BEGIN_PROVIDER [double precision, ref_hamiltonian_matrix, (n_det_ref,n_det_ref)] + BEGIN_DOC + ! H matrix in the Reference space + END_DOC + implicit none + integer :: i,j + double precision :: hij + do i = 1, N_det_ref + do j = 1, N_det_ref + call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + ref_hamiltonian_matrix(i,j) = hij + enddo + enddo +END_PROVIDER + + +BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ] + implicit none + integer :: i,inpsisor + + idx_non_ref_from_sorted = 0 + + do i=1,N_det + inpsisor = psi_det_sorted_order(i) + if(inpsisor <= 0) stop "idx_non_ref_from_sorted" + idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i) + end do +END_PROVIDER + diff --git a/src/scf_utils/EZFIO.cfg b/src/scf_utils/EZFIO.cfg new file mode 100644 index 00000000..4a56a35b --- /dev/null +++ b/src/scf_utils/EZFIO.cfg @@ -0,0 +1,53 @@ +[max_dim_diis] +type: integer +doc: Maximum size of the DIIS extrapolation procedure +interface: ezfio,provider,ocaml +default: 15 + +[threshold_diis] +type: Threshold +doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used. +interface: ezfio,provider,ocaml +default: 0. + +[thresh_scf] +type: Threshold +doc: Threshold on the convergence of the Hartree Fock energy. +interface: ezfio,provider,ocaml +default: 1.e-10 + +[n_it_scf_max] +type: Strictly_positive_int +doc: Maximum number of SCF iterations +interface: ezfio,provider,ocaml +default: 500 + +[level_shift] +type: Positive_float +doc: Energy shift on the virtual MOs to improve SCF convergence +interface: ezfio,provider,ocaml +default: 0. + +[scf_algorithm] +type: character*(32) +doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS] +interface: ezfio,provider,ocaml +default: DIIS + +[mo_guess_type] +type: MO_guess +doc: Initial MO guess. Can be [ Huckel | HCore ] +interface: ezfio,provider,ocaml +default: Huckel + +[energy] +type: double precision +doc: Calculated HF energy +interface: ezfio + +[frozen_orb_scf] +type: logical +doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class +interface: ezfio,provider,ocaml +default: False + diff --git a/src/scf_utils/NEED b/src/scf_utils/NEED new file mode 100644 index 00000000..b89695da --- /dev/null +++ b/src/scf_utils/NEED @@ -0,0 +1,2 @@ +mo_guess +bitmask diff --git a/src/scf_utils/README.rst b/src/scf_utils/README.rst new file mode 100644 index 00000000..da97ae9a --- /dev/null +++ b/src/scf_utils/README.rst @@ -0,0 +1,40 @@ +========= +scf_utils +========= + + + +The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function. + +This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix. +The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example). + +All SCF programs perform the following actions: + + +#. Compute/Read all the one- and two-electron integrals, and store them in memory + +#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it + will read them as initial guess. Otherwise, it will create a guess. +#. Perform the |SCF| iterations based on the definition of the Fock matrix + + +The main keywords/options are: + +* :option:`scf_utils thresh_scf` +* :option:`scf_utils level_shift` + +At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation +crashes for any unexpected reason, the calculation can be restarted by running again +the |SCF| with the same |EZFIO| database. + +The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method. +If the |SCF| does not converge, try again with a higher value of :option:`level_shift`. + +To start a calculation from scratch, the simplest way is to remove the +``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again. + +.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS +.. _level-shifting: https://doi.org/10.1002/qua.560070407 + diff --git a/src/scf_utils/damping_scf.irp.f b/src/scf_utils/damping_scf.irp.f new file mode 100644 index 00000000..34803668 --- /dev/null +++ b/src/scf_utils/damping_scf.irp.f @@ -0,0 +1,146 @@ +subroutine damping_SCF + implicit none + double precision :: E + double precision, allocatable :: D_alpha(:,:), D_beta(:,:) + double precision :: E_new + double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) + double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) + double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min + + integer :: i,j,k + logical :: saving + character :: save_char + + allocate( & + D_alpha( ao_num, ao_num ), & + D_beta( ao_num, ao_num ), & + F_new( ao_num, ao_num ), & + D_new_alpha( ao_num, ao_num ), & + D_new_beta( ao_num, ao_num ), & + delta_alpha( ao_num, ao_num ), & + delta_beta( ao_num, ao_num )) + + do j=1,ao_num + do i=1,ao_num + D_alpha(i,j) = SCF_density_matrix_ao_alpha(i,j) + D_beta (i,j) = SCF_density_matrix_ao_beta (i,j) + enddo + enddo + + + call write_time(6) + + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + + E = SCF_energy + 1.d0 + E_min = SCF_energy + delta_D = 0.d0 + do k=1,n_it_scf_max + + delta_E = SCF_energy - E + E = SCF_energy + + if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then + exit + endif + + saving = E < E_min + if (saving) then + call save_mos + save_char = 'X' + E_min = E + else + save_char = ' ' + endif + + write(6,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & + k, E, delta_E, delta_D, save_char + + if(frozen_orb_scf)then + call initialize_mo_coef_begin_iteration + endif + D_alpha = SCF_density_matrix_ao_alpha + D_beta = SCF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + if(frozen_orb_scf)then + call reorder_core_orb + call initialize_mo_coef_begin_iteration + endif + TOUCH mo_coef + + D_new_alpha = SCF_density_matrix_ao_alpha + D_new_beta = SCF_density_matrix_ao_beta + F_new = Fock_matrix_ao + E_new = SCF_energy + + delta_alpha = D_new_alpha - D_alpha + delta_beta = D_new_beta - D_beta + + lambda = .5d0 + E_half = 0.d0 + do while (E_half > E) + SCF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha + SCF_density_matrix_ao_beta = D_beta + lambda * delta_beta + TOUCH SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + if(frozen_orb_scf)then + call reorder_core_orb + call initialize_mo_coef_begin_iteration + endif + TOUCH mo_coef + E_half = SCF_energy + if ((E_half > E).and.(E_new < E)) then + lambda = 1.d0 + exit + else if ((E_half > E).and.(lambda > 5.d-4)) then + lambda = 0.5d0 * lambda + E_new = E_half + else + exit + endif + enddo + + a = (E_new + E - 2.d0*E_half)*2.d0 + b = -E_new - 3.d0*E + 4.d0*E_half + lambda = -lambda*b/(a+1.d-16) + D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha + D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta + delta_E = SCF_energy - E + do j=1,ao_num + do i=1,ao_num + delta_D = delta_D + & + (D_alpha(i,j) - SCF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - SCF_density_matrix_ao_alpha(i,j)) + & + (D_beta (i,j) - SCF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - SCF_density_matrix_ao_beta (i,j)) + enddo + enddo + delta_D = dsqrt(delta_D/dble(ao_num)**2) + SCF_density_matrix_ao_alpha = D_alpha + SCF_density_matrix_ao_beta = D_beta + TOUCH SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + if(frozen_orb_scf)then + call reorder_core_orb + call initialize_mo_coef_begin_iteration + endif + TOUCH mo_coef + + enddo + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' + write(6,*) + + if(.not.frozen_orb_scf)then + call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.) + endif + + call write_double(6, E_min, 'Hartree-Fock energy') + call ezfio_set_hartree_fock_energy(E_min) + + call write_time(6) + + deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) +end diff --git a/src/scf_utils/diagonalize_fock.irp.f b/src/scf_utils/diagonalize_fock.irp.f new file mode 100644 index 00000000..ed7a17cd --- /dev/null +++ b/src/scf_utils/diagonalize_fock.irp.f @@ -0,0 +1,90 @@ +BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ] + implicit none + BEGIN_DOC + ! Eigenvector of the Fock matrix in the MO basis obtained with level shift. + END_DOC + + integer :: i,j + integer :: liwork, lwork, n, info + integer, allocatable :: iwork(:) + double precision, allocatable :: work(:), F(:,:), S(:,:) + double precision, allocatable :: diag(:) + + + allocate( F(mo_num,mo_num) ) + allocate (diag(mo_num) ) + + do j=1,mo_num + do i=1,mo_num + F(i,j) = Fock_matrix_mo(i,j) + enddo + enddo + + if(frozen_orb_scf)then + integer :: iorb,jorb + do i = 1, n_core_orb + iorb = list_core(i) + do j = 1, n_act_orb + jorb = list_act(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + enddo + endif + + ! Insert level shift here + do i = elec_beta_num+1, elec_alpha_num + F(i,i) += 0.5d0*level_shift + enddo + + do i = elec_alpha_num+1, mo_num + F(i,i) += level_shift + enddo + + n = mo_num + lwork = 1+6*n + 2*n*n + liwork = 3 + 5*n + + allocate(work(lwork)) + allocate(iwork(liwork) ) + + lwork = -1 + liwork = -1 + + call dsyevd( 'V', 'U', mo_num, F, & + size(F,1), diag, work, lwork, iwork, liwork, info) + + if (info /= 0) then + print *, irp_here//' DSYEVD failed : ', info + stop 1 + endif + lwork = int(work(1)) + liwork = iwork(1) + deallocate(iwork) + deallocate(work) + + allocate(work(lwork)) + allocate(iwork(liwork) ) + call dsyevd( 'V', 'U', mo_num, F, & + size(F,1), diag, work, lwork, iwork, liwork, info) + deallocate(iwork) + + + if (info /= 0) then + call dsyev( 'V', 'L', mo_num, F, & + size(F,1), diag, work, lwork, info) + + if (info /= 0) then + print *, irp_here//' DSYEV failed : ', info + stop 1 + endif + endif + + call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, & + mo_coef, size(mo_coef,1), F, size(F,1), & + 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) + deallocate(work, F, diag) + + +END_PROVIDER + diff --git a/src/scf_utils/diis.irp.f b/src/scf_utils/diis.irp.f new file mode 100644 index 00000000..713de1b3 --- /dev/null +++ b/src/scf_utils/diis.irp.f @@ -0,0 +1,139 @@ +BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ] + implicit none + BEGIN_DOC + ! If threshold_DIIS is zero, choose sqrt(thresh_scf) + END_DOC + if (threshold_DIIS == 0.d0) then + threshold_DIIS_nonzero = dsqrt(thresh_scf) + else + threshold_DIIS_nonzero = threshold_DIIS + endif + ASSERT (threshold_DIIS_nonzero >= 0.d0) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)] + implicit none + BEGIN_DOC + ! Commutator FPS - SPF + END_DOC + double precision, allocatable :: scratch(:,:) + allocate( & + scratch(AO_num, AO_num) & + ) + + ! Compute FP + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + Fock_Matrix_AO,Size(Fock_Matrix_AO,1), & + SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), & + 0.d0, & + scratch,Size(scratch,1)) + + ! Compute FPS + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + scratch,Size(scratch,1), & + AO_Overlap,Size(AO_Overlap,1), & + 0.d0, & + FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1)) + + ! Compute SP + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + AO_Overlap,Size(AO_Overlap,1), & + SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), & + 0.d0, & + scratch,Size(scratch,1)) + + ! Compute FPS - SPF + + call dgemm('N','N',AO_num,AO_num,AO_num, & + -1.d0, & + scratch,Size(scratch,1), & + Fock_Matrix_AO,Size(Fock_Matrix_AO,1), & + 1.d0, & + FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1)) + +END_PROVIDER + +BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)] + implicit none + begin_doc +! Commutator FPS - SPF in MO basis + end_doc + call ao_to_mo(FPS_SPF_Matrix_AO, size(FPS_SPF_Matrix_AO,1), & + FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1)) +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ] +&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ] + + BEGIN_DOC + ! Eigenvalues and eigenvectors of the Fock matrix over the AO basis + END_DOC + + implicit none + + double precision, allocatable :: scratch(:,:),work(:),Xt(:,:) + integer :: lwork,info + integer :: i,j + + lwork = 3*AO_num - 1 + allocate( & + scratch(AO_num,AO_num), & + work(lwork), & + Xt(AO_num,AO_num) & + ) + +! Calculate Xt + + do i=1,AO_num + do j=1,AO_num + Xt(i,j) = S_half_inv(j,i) + enddo + enddo + +! Calculate Fock matrix in orthogonal basis: F' = Xt.F.X + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + Fock_matrix_AO,size(Fock_matrix_AO,1), & + S_half_inv,size(S_half_inv,1), & + 0.d0, & + eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1)) + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + Xt,size(Xt,1), & + eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1), & + 0.d0, & + scratch,size(scratch,1)) + +! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues + + call dsyev('V','U',AO_num, & + scratch,size(scratch,1), & + eigenvalues_Fock_matrix_AO, & + work,lwork,info) + + if(info /= 0) then + print *, irp_here//' failed : ', info + stop 1 + endif + +! Back-transform eigenvectors: C =X.C' + + call dgemm('N','N',AO_num,AO_num,AO_num, & + 1.d0, & + S_half_inv,size(S_half_inv,1), & + scratch,size(scratch,1), & + 0.d0, & + eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1)) + +END_PROVIDER + diff --git a/src/scf_utils/fock_matrix.irp.f b/src/scf_utils/fock_matrix.irp.f new file mode 100644 index 00000000..4c65f829 --- /dev/null +++ b/src/scf_utils/fock_matrix.irp.f @@ -0,0 +1,164 @@ + BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_num)] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis. + ! For open shells, the ROHF Fock Matrix is :: + ! + ! | F-K | F + K/2 | F | + ! |---------------------------------| + ! | F + K/2 | F | F - K/2 | + ! |---------------------------------| + ! | F | F - K/2 | F + K | + ! + ! + ! F = 1/2 (Fa + Fb) + ! + ! K = Fb - Fa + ! + END_DOC + integer :: i,j,n + if (elec_alpha_num == elec_beta_num) then + Fock_matrix_mo = Fock_matrix_mo_alpha + else + + do j=1,elec_beta_num + ! F-K + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))& + - (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + ! F+K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))& + + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + ! F + do i=elec_alpha_num+1, mo_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) + enddo + enddo + + do j=elec_beta_num+1,elec_alpha_num + ! F+K/2 + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))& + + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + ! F + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) + enddo + ! F-K/2 + do i=elec_alpha_num+1, mo_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))& + - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + enddo + + do j=elec_alpha_num+1, mo_num + ! F + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) + enddo + ! F-K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))& + - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + ! F+K + do i=elec_alpha_num+1,mo_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) & + + (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j)) + enddo + enddo + + endif + + do i = 1, mo_num + Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) + enddo + + + if(frozen_orb_scf)then + integer :: iorb,jorb + do i = 1, n_core_orb + iorb = list_core(i) + do j = 1, n_act_orb + jorb = list_act(j) + Fock_matrix_mo(iorb,jorb) = 0.d0 + Fock_matrix_mo(jorb,iorb) = 0.d0 + enddo + enddo + endif + +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), & + Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1)) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), & + Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1)) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ] + implicit none + BEGIN_DOC + ! Fock matrix in AO basis set + END_DOC + + if(frozen_orb_scf)then + call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), & + Fock_matrix_ao,size(Fock_matrix_ao,1)) + else + if ( (elec_alpha_num == elec_beta_num).and. & + (level_shift == 0.) ) & + then + integer :: i,j + do j=1,ao_num + do i=1,ao_num + Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j) + enddo + enddo + else + call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), & + Fock_matrix_ao,size(Fock_matrix_ao,1)) + endif + endif +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, SCF_energy ] + implicit none + BEGIN_DOC + ! Hartree-Fock energy + END_DOC + SCF_energy = nuclear_repulsion + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + SCF_energy += 0.5d0 * ( & + (ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +& + (ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) ) + enddo + enddo + SCF_energy += extra_e_contrib_density + +END_PROVIDER + diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f new file mode 100644 index 00000000..ac104a72 --- /dev/null +++ b/src/scf_utils/huckel.irp.f @@ -0,0 +1,34 @@ +subroutine huckel_guess + implicit none + BEGIN_DOC +! Build the MOs using the extended Huckel model + END_DOC + integer :: i,j + double precision :: accu + double precision :: c + character*(64) :: label + double precision, allocatable :: A(:,:) + label = "Guess" + c = 0.5d0 * 1.75d0 + + allocate (A(ao_num, ao_num)) + A = 0.d0 + do j=1,ao_num + do i=1,ao_num + A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j)) + enddo + A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j) + enddo + + Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) + Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) + +! TOUCH mo_coef + + TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + SOFT_TOUCH mo_coef + call save_mos + deallocate(A) + +end diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f new file mode 100644 index 00000000..c0337d7d --- /dev/null +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -0,0 +1,314 @@ +subroutine Roothaan_Hall_SCF + +BEGIN_DOC +! Roothaan-Hall algorithm for SCF Hartree-Fock calculation +END_DOC + + implicit none + + double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF + double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta + double precision, allocatable :: Fock_matrix_DIIS(:,:,:),error_matrix_DIIS(:,:,:) + + integer :: iteration_SCF,dim_DIIS,index_dim_DIIS + + integer :: i,j + logical, external :: qp_stop + double precision, allocatable :: mo_coef_save(:,:) + + PROVIDE ao_md5 mo_occ level_shift + + allocate(mo_coef_save(ao_num,mo_num), & + Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), & + error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & + ) + + call write_time(6) + + print*,'Energy of the guess = ',SCF_energy + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') & + '====','================','================','================','================' + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') & + ' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift ' + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') & + '====','================','================','================','================' + +! Initialize energies and density matrices + energy_SCF_previous = SCF_energy + Delta_energy_SCF = 1.d0 + iteration_SCF = 0 + dim_DIIS = 0 + max_error_DIIS = 1.d0 + + +! +! Start of main SCF loop +! + PROVIDE FPS_SPF_matrix_AO Fock_matrix_AO + + do while ( & + ( (max_error_DIIS > threshold_DIIS_nonzero) .or. & + (dabs(Delta_energy_SCF) > thresh_SCF) & + ) .and. (iteration_SCF < n_it_SCF_max) ) + +! Increment cycle number + + iteration_SCF += 1 + if(frozen_orb_scf)then + call initialize_mo_coef_begin_iteration + endif + +! Current size of the DIIS space + + dim_DIIS = min(dim_DIIS+1,max_dim_DIIS) + + if (scf_algorithm == 'DIIS') then + + ! Store Fock and error matrices at each iteration + do j=1,ao_num + do i=1,ao_num + index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1 + Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_AO(i,j) + error_matrix_DIIS(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO(i,j) + enddo + enddo + + ! Compute the extrapolated Fock matrix + + call extrapolate_Fock_matrix( & + error_matrix_DIIS,Fock_matrix_DIIS, & + Fock_matrix_AO,size(Fock_matrix_AO,1), & + iteration_SCF,dim_DIIS & + ) + + Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 + Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 + TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta + + endif + + MO_coef = eigenvectors_Fock_matrix_MO + if(frozen_orb_scf)then + call reorder_core_orb + call initialize_mo_coef_begin_iteration + endif + + TOUCH MO_coef + +! Calculate error vectors + + max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO)) + +! SCF energy + + energy_SCF = SCF_energy + Delta_Energy_SCF = energy_SCF - energy_SCF_previous + if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then + Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS) + Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 + Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 + TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta + endif + + double precision :: level_shift_save + level_shift_save = level_shift + mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num) + do while (Delta_energy_SCF > 0.d0) + mo_coef(1:ao_num,1:mo_num) = mo_coef_save + if (level_shift <= .1d0) then + level_shift = 1.d0 + else + level_shift = level_shift * 3.0d0 + endif + TOUCH mo_coef level_shift + mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num) + if(frozen_orb_scf)then + call reorder_core_orb + call initialize_mo_coef_begin_iteration + endif + TOUCH mo_coef + Delta_Energy_SCF = SCF_energy - energy_SCF_previous + energy_SCF = SCF_energy + if (level_shift-level_shift_save > 40.d0) then + level_shift = level_shift_save * 4.d0 + SOFT_TOUCH level_shift + exit + endif + dim_DIIS=0 + enddo + level_shift = level_shift * 0.5d0 + SOFT_TOUCH level_shift + energy_SCF_previous = energy_SCF + +! Print results at the end of each iteration + + write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') & + iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS + + if (Delta_energy_SCF < 0.d0) then + call save_mos + endif + if (qp_stop()) exit + + enddo + + if (iteration_SCF < n_it_SCF_max) then + mo_label = "Canonical" + endif +! +! End of Main SCF loop +! + + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') & + '====','================','================','================','================' + write(6,*) + + if(.not.frozen_orb_scf)then + call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.) + call save_mos + endif + + call write_double(6, Energy_SCF, 'SCF energy') + + call write_time(6) + +end + +subroutine extrapolate_Fock_matrix( & + error_matrix_DIIS,Fock_matrix_DIIS, & + Fock_matrix_AO_,size_Fock_matrix_AO, & + iteration_SCF,dim_DIIS & +) + +BEGIN_DOC +! Compute the extrapolated Fock matrix using the DIIS procedure +END_DOC + + implicit none + + double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,*),error_matrix_DIIS(ao_num,ao_num,*) + integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO + double precision,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num) + integer,intent(inout) :: dim_DIIS + + double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:) + double precision,allocatable :: C_vector_DIIS(:) + + double precision,allocatable :: scratch(:,:) + integer :: i,j,k,i_DIIS,j_DIIS + + allocate( & + B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), & + X_vector_DIIS(dim_DIIS+1), & + C_vector_DIIS(dim_DIIS+1), & + scratch(ao_num,ao_num) & + ) + +! Compute the matrices B and X + do j=1,dim_DIIS + do i=1,dim_DIIS + + j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1 + i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1 + +! Compute product of two errors vectors + + call dgemm('N','N',ao_num,ao_num,ao_num, & + 1.d0, & + error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), & + error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), & + 0.d0, & + scratch,size(scratch,1)) + +! Compute Trace + + B_matrix_DIIS(i,j) = 0.d0 + do k=1,ao_num + B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k) + enddo + enddo + enddo + +! Pad B matrix and build the X matrix + + do i=1,dim_DIIS + B_matrix_DIIS(i,dim_DIIS+1) = -1.d0 + B_matrix_DIIS(dim_DIIS+1,i) = -1.d0 + C_vector_DIIS(i) = 0.d0 + enddo + B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0 + C_vector_DIIS(dim_DIIS+1) = -1.d0 + +! Solve the linear system C = B.X + + integer :: info + integer,allocatable :: ipiv(:) + + allocate( & + ipiv(dim_DIIS+1) & + ) + + double precision, allocatable :: AF(:,:) + allocate (AF(dim_DIIS+1,dim_DIIS+1)) + double precision :: rcond, ferr, berr + integer :: iwork(dim_DIIS+1), lwork + + call dsysvx('N','U',dim_DIIS+1,1, & + B_matrix_DIIS,size(B_matrix_DIIS,1), & + AF, size(AF,1), & + ipiv, & + C_vector_DIIS,size(C_vector_DIIS,1), & + X_vector_DIIS,size(X_vector_DIIS,1), & + rcond, & + ferr, & + berr, & + scratch,-1, & + iwork, & + info & + ) + lwork = int(scratch(1,1)) + deallocate(scratch) + allocate(scratch(lwork,1)) + + call dsysvx('N','U',dim_DIIS+1,1, & + B_matrix_DIIS,size(B_matrix_DIIS,1), & + AF, size(AF,1), & + ipiv, & + C_vector_DIIS,size(C_vector_DIIS,1), & + X_vector_DIIS,size(X_vector_DIIS,1), & + rcond, & + ferr, & + berr, & + scratch,size(scratch), & + iwork, & + info & + ) + + if(info < 0) then + stop 'bug in DIIS' + endif + + if (rcond > 1.d-12) then + + ! Compute extrapolated Fock matrix + + + !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) + do j=1,ao_num + do i=1,ao_num + Fock_matrix_AO_(i,j) = 0.d0 + enddo + do k=1,dim_DIIS + do i=1,ao_num + Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & + X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + else + dim_DIIS = 0 + endif + +end diff --git a/src/scf_utils/scf_density_matrix_ao.irp.f b/src/scf_utils/scf_density_matrix_ao.irp.f new file mode 100644 index 00000000..6008c8f9 --- /dev/null +++ b/src/scf_utils/scf_density_matrix_ao.irp.f @@ -0,0 +1,41 @@ +BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! S^{-1}.P_alpha.S^{-1} + END_DOC + + call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & + mo_coef, size(mo_coef,1), & + mo_coef, size(mo_coef,1), 0.d0, & + SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1)) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! S^{-1}.P_beta.S^{-1} + END_DOC + + call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & + mo_coef, size(mo_coef,1), & + mo_coef, size(mo_coef,1), 0.d0, & + SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1)) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! S^{-1}.P.S^{-1} where P = C.C^t + END_DOC + ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1)) + if (elec_alpha_num== elec_beta_num) then + SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha + else + ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1)) + SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_beta + endif + +END_PROVIDER + diff --git a/src/selectors_cassd/NEED b/src/selectors_cassd/NEED new file mode 100644 index 00000000..07b670cf --- /dev/null +++ b/src/selectors_cassd/NEED @@ -0,0 +1 @@ +selectors_utils diff --git a/src/selectors_cassd/README.rst b/src/selectors_cassd/README.rst new file mode 100644 index 00000000..e359ef8e --- /dev/null +++ b/src/selectors_cassd/README.rst @@ -0,0 +1,6 @@ +=============== +selectors_cassd +=============== + +Selectors for |CAS-SD| calculations. The selectors are defined as first the +generators from :ref:`Generators_CAS`, and then the rest of the wave function. diff --git a/src/selectors_cassd/selectors.irp.f b/src/selectors_cassd/selectors.irp.f new file mode 100644 index 00000000..516f2498 --- /dev/null +++ b/src/selectors_cassd/selectors.irp.f @@ -0,0 +1,56 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_selectors] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of selectors is 1 : the + ! Hartree-Fock determinant + END_DOC + N_det_selectors = N_det +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ] + implicit none + BEGIN_DOC + ! Determinants on which we apply for perturbation. + ! The selectors are equivalent to Selectors_full, but in a different + ! order. The Generators_CAS determinants appear first, then all the + ! others. + END_DOC + integer :: i, k, l, m + logical :: good + integer, external :: number_of_holes,number_of_particles + + do i=1,N_det_generators + do k=1,N_int + psi_selectors(k,1,i) = psi_det_generators(k,1,i) + psi_selectors(k,2,i) = psi_det_generators(k,2,i) + enddo + enddo + do k=1,N_states + do i=1,N_det_generators + psi_selectors_coef(i,k) = psi_coef_generators(i,k) + enddo + enddo + + m=N_det_generators + + do i=1,N_det + good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 ) + if (.not.good) then + m = m+1 + do k=1,N_int + psi_selectors(k,1,m) = psi_det_sorted(k,1,i) + psi_selectors(k,2,m) = psi_det_sorted(k,2,i) + enddo + psi_selectors_coef(m,:) = psi_coef_sorted(i,:) + endif + enddo + if (N_det /= m) then + print *, N_det, m + stop 'Selectors_CASSD : N_det /= m' + endif +END_PROVIDER + + diff --git a/src/selectors_full/NEED b/src/selectors_full/NEED new file mode 100644 index 00000000..ad960359 --- /dev/null +++ b/src/selectors_full/NEED @@ -0,0 +1,3 @@ +determinants +hartree_fock +selectors_utils diff --git a/src/selectors_full/README.rst b/src/selectors_full/README.rst new file mode 100644 index 00000000..668d5e0a --- /dev/null +++ b/src/selectors_full/README.rst @@ -0,0 +1,7 @@ +============== +selectors_full +============== + +All the determinants are possible selectors. Only the largest contributions are kept, where +a threshold is applied to the squared norm of the wave function, with the :option:`determinants +threshold_selectors` flag. diff --git a/src/selectors_full/selectors.irp.f b/src/selectors_full/selectors.irp.f new file mode 100644 index 00000000..4e14d65a --- /dev/null +++ b/src/selectors_full/selectors.irp.f @@ -0,0 +1,72 @@ +use bitmasks + +BEGIN_PROVIDER [ double precision, threshold_selectors ] + implicit none + BEGIN_DOC + ! Thresholds on selectors (fraction of the square of the norm) + END_DOC + threshold_selectors = dsqrt(threshold_generators) +END_PROVIDER + +BEGIN_PROVIDER [ integer, N_det_selectors] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of selectors is 1 : the + ! Hartree-Fock determinant + END_DOC + integer :: i + double precision :: norm, norm_max + call write_time(6) + N_det_selectors = N_det + norm = 1.d0 + do i=1,N_det + norm = norm - psi_average_norm_contrib_sorted(i) + if (norm - 1.d-10 < 1.d0 - threshold_selectors) then + N_det_selectors = i + exit + endif + enddo + N_det_selectors = max(N_det_selectors,N_det_generators) + call write_int(6,N_det_selectors,'Number of selectors') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ] + implicit none + BEGIN_DOC + ! Determinants on which we apply for perturbation. + END_DOC + integer :: i,k + +! if (threshold_selectors == 1.d0) then +! +! do i=1,N_det_selectors +! do k=1,N_int +! psi_selectors(k,1,i) = psi_det(k,1,i) +! psi_selectors(k,2,i) = psi_det(k,2,i) +! enddo +! enddo +! do k=1,N_states +! do i=1,N_det_selectors +! psi_selectors_coef(i,k) = psi_coef(i,k) +! enddo +! enddo +! +! else + + do i=1,N_det_selectors + do k=1,N_int + psi_selectors(k,1,i) = psi_det_sorted(k,1,i) + psi_selectors(k,2,i) = psi_det_sorted(k,2,i) + enddo + enddo + do k=1,N_states + do i=1,N_det_selectors + psi_selectors_coef(i,k) = psi_coef_sorted(i,k) + enddo + enddo + +! endif +END_PROVIDER + + diff --git a/src/selectors_utils/NEED b/src/selectors_utils/NEED new file mode 100644 index 00000000..0ff0e2b0 --- /dev/null +++ b/src/selectors_utils/NEED @@ -0,0 +1 @@ +determinants diff --git a/src/selectors_utils/README.rst b/src/selectors_utils/README.rst new file mode 100644 index 00000000..cbb2c723 --- /dev/null +++ b/src/selectors_utils/README.rst @@ -0,0 +1,6 @@ +=============== +selectors_utils +=============== + +Helper functions for selectors. + diff --git a/src/selectors_utils/e_corr_selectors.irp.f b/src/selectors_utils/e_corr_selectors.irp.f new file mode 100644 index 00000000..e2419c7c --- /dev/null +++ b/src/selectors_utils/e_corr_selectors.irp.f @@ -0,0 +1,76 @@ +use bitmasks + BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)] +&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)] +&BEGIN_PROVIDER [integer, n_double_selectors] + implicit none + BEGIN_DOC + ! Degree of excitation respect to Hartree Fock for the wave function + ! for the all the selectors determinants. + ! + ! double_index_selectors = list of the index of the double excitations + ! + ! n_double_selectors = number of double excitations in the selectors determinants + END_DOC + integer :: i,degree + n_double_selectors = 0 + do i = 1, N_det_selectors + call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int) + exc_degree_per_selectors(i) = degree + if(degree==2)then + n_double_selectors += 1 + double_index_selectors(n_double_selectors) =i + endif + enddo +END_PROVIDER + + BEGIN_PROVIDER[double precision, coef_hf_selector] + &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf] + &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared] + &BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, E_corr_double_only ] + &BEGIN_PROVIDER[double precision, E_corr_second_order ] + implicit none + BEGIN_DOC + ! Correlation energy per determinant with respect to the Hartree-Fock determinant + ! for the all the double excitations in the selectors determinants. + ! + ! E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. + ! + ! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation + ! + ! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants + END_DOC + PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors + integer :: i,degree + double precision :: hij,diag_H_mat_elem + E_corr_double_only = 0.d0 + E_corr_second_order = 0.d0 + do i = 1, N_det_selectors + if(exc_degree_per_selectors(i)==2)then + call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij) + i_H_HF_per_selectors(i) = hij + E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij + E_corr_double_only += E_corr_per_selectors(i) +! E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int)) + elseif(exc_degree_per_selectors(i) == 0)then + coef_hf_selector = psi_selectors_coef(i,1) + E_corr_per_selectors(i) = -1000.d0 + Delta_E_per_selector(i) = 0.d0 + else + E_corr_per_selectors(i) = -1000.d0 + endif + enddo + if (dabs(coef_hf_selector) > 1.d-8) then + inv_selectors_coef_hf = 1.d0/coef_hf_selector + inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf + else + inv_selectors_coef_hf = 0.d0 + inv_selectors_coef_hf_squared = 0.d0 + endif + do i = 1,n_double_selectors + E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf + enddo + E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf + END_PROVIDER diff --git a/src/selectors_utils/selectors.irp.f b/src/selectors_utils/selectors.irp.f new file mode 100644 index 00000000..92366d1d --- /dev/null +++ b/src/selectors_utils/selectors.irp.f @@ -0,0 +1,34 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, psi_selectors_size ] + implicit none + psi_selectors_size = psi_det_size +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ] + implicit none + BEGIN_DOC + ! Transposed psi_selectors + END_DOC + integer :: i,k + + do i=1,N_det_selectors + do k=1,N_states + psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k) + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ] + implicit none + BEGIN_DOC + ! Diagonal elements of the H matrix for each selectors + END_DOC + integer :: i + double precision :: diag_H_mat_elem + do i = 1, N_det_selectors + psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int) + enddo +END_PROVIDER + + diff --git a/src/selectors_utils/zmq.irp.f b/src/selectors_utils/zmq.irp.f new file mode 100644 index 00000000..cb2df483 --- /dev/null +++ b/src/selectors_utils/zmq.irp.f @@ -0,0 +1,103 @@ +BEGIN_TEMPLATE + +integer function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + zmq_put_$X = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put_$X = -1 + return + endif + +end + +integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get $X from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + zmq_get_$X = 0 + if (mpi_master) then + + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_get_$X = -1 + go to 10 + endif + + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + + call MPI_BCAST (zmq_get_$X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_det_generators' + stop -1 + endif + call MPI_BCAST ($X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_det_generators' + stop -1 + endif + IRP_ENDIF + +end + +SUBST [ X ] + +N_det_generators ;; +N_det_selectors ;; + +END_TEMPLATE + diff --git a/src/single_ref_method/NEED b/src/single_ref_method/NEED new file mode 100644 index 00000000..75a24a94 --- /dev/null +++ b/src/single_ref_method/NEED @@ -0,0 +1 @@ +bitmask diff --git a/src/single_ref_method/README.rst b/src/single_ref_method/README.rst new file mode 100644 index 00000000..0993349e --- /dev/null +++ b/src/single_ref_method/README.rst @@ -0,0 +1,7 @@ +================= +single_ref_method +================= + +Include this module for single reference methods. +Using this module, the only generator determinant is the Hartree-Fock determinant. + diff --git a/src/single_ref_method/generators.irp.f b/src/single_ref_method/generators.irp.f new file mode 100644 index 00000000..ce71f996 --- /dev/null +++ b/src/single_ref_method/generators.irp.f @@ -0,0 +1,58 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_generators ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of generators is 1 : the + ! Hartree-Fock determinant + END_DOC + N_det_generators = 1 +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + psi_det_generators = 0_bit_kind + integer :: i,j,k + integer :: degree + + do i=1,N_int + psi_det_generators(i,1,1) = HF_bitmask(i,1) + psi_det_generators(i,2,1) = HF_bitmask(i,2) + enddo + + do j=1,N_det + call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int) + if (degree == 0) then + k = j + exit + endif + end do + + psi_det_generators(:,:,1) = psi_det(:,:,j) + psi_coef_generators(1,:) = psi_coef_generators(j,:) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, select_max, (1) ] + implicit none + BEGIN_DOC + ! Memo to skip useless selectors + END_DOC + select_max(1) = huge(1.d0) +END_PROVIDER + +BEGIN_PROVIDER [ integer, size_select_max ] + implicit none + BEGIN_DOC + ! Size of select_max + END_DOC + size_select_max = 1 + +END_PROVIDER + + diff --git a/src/tools/NEED b/src/tools/NEED new file mode 100644 index 00000000..98afd7a1 --- /dev/null +++ b/src/tools/NEED @@ -0,0 +1,3 @@ +fci +mo_two_e_erf_ints +aux_quantities diff --git a/src/tools/README.rst b/src/tools/README.rst new file mode 100644 index 00000000..134280bd --- /dev/null +++ b/src/tools/README.rst @@ -0,0 +1,5 @@ +===== +tools +===== + +Useful tools are grouped in this module. diff --git a/src/tools/diagonalize_h.irp.f b/src/tools/diagonalize_h.irp.f new file mode 100644 index 00000000..5b3cbdf5 --- /dev/null +++ b/src/tools/diagonalize_h.irp.f @@ -0,0 +1,20 @@ +program diagonalize_h + implicit none + BEGIN_DOC +! Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder. +! +! If :option:`determinants s2_eig` = True, it will retain only states +! +! which corresponds to the desired value of :option:`determinants expected_s2`. + END_DOC + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + call diagonalize_CI + print*,'N_det = ',N_det + call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) +end diff --git a/src/tools/fcidump.irp.f b/src/tools/fcidump.irp.f new file mode 100644 index 00000000..f979ac1a --- /dev/null +++ b/src/tools/fcidump.irp.f @@ -0,0 +1,73 @@ +program fcidump + implicit none + BEGIN_DOC +! Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder. +! +! To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`). +! +! The fcidump program supports 3 types of MO_class : +! +! * the "core" orbitals which are always doubly occupied in the calculation +! +! * the "del" orbitals that are never occupied in the calculation +! +! * the "act" orbitals that will be occupied by a varying number of electrons + END_DOC + character*(128) :: output + integer :: i_unit_output,getUnitAndOpen + output=trim(ezfio_filename)//'.FCIDUMP' + i_unit_output = getUnitAndOpen(output,'w') + + integer :: i,j,k,l + integer :: i1,j1,k1,l1 + integer :: i2,j2,k2,l2 + integer*8 :: m + character*(2), allocatable :: A(:) + + write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, & + ', MS2=', (elec_alpha_num-elec_beta_num), ',' + allocate (A(n_act_orb)) + A = '1,' + write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb) + write(i_unit_output,*) 'ISYM=0,' + write(i_unit_output,*) '/' + deallocate(A) + + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + integer(cache_map_size_kind) :: n_elements, n_elements_max + PROVIDE mo_two_e_integrals_in_map + + double precision :: get_two_e_integral, integral + + do l=1,n_act_orb + l1 = list_act(l) + do k=1,n_act_orb + k1 = list_act(k) + do j=l,n_act_orb + j1 = list_act(j) + do i=k,n_act_orb + i1 = list_act(i) + if (i1>=j1) then + integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map) + if (dabs(integral) > mo_integrals_threshold) then + write(i_unit_output,*) integral, i,k,j,l + endif + end if + enddo + enddo + enddo + enddo + + do j=1,n_act_orb + j1 = list_act(j) + do i=j,n_act_orb + i1 = list_act(i) + integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1) + if (dabs(integral) > mo_integrals_threshold) then + write(i_unit_output,*) integral, i,j,0,0 + endif + enddo + enddo + write(i_unit_output,*) core_energy, 0, 0, 0, 0 +end diff --git a/src/tools/four_idx_transform.irp.f b/src/tools/four_idx_transform.irp.f new file mode 100644 index 00000000..45198770 --- /dev/null +++ b/src/tools/four_idx_transform.irp.f @@ -0,0 +1,16 @@ +program four_idx_transform + implicit none + BEGIN_DOC +! 4-index transformation of two-electron integrals from |AO| to |MO| integrals. +! +! This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder. +! +! This program can be useful if the AO --> MO transformation is an expensive step by itself. + END_DOC + + io_mo_two_e_integrals = 'Write' + SOFT_TOUCH io_mo_two_e_integrals + if (.true.) then + PROVIDE mo_two_e_integrals_in_map + endif +end diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f new file mode 100644 index 00000000..f22592f6 --- /dev/null +++ b/src/tools/molden.irp.f @@ -0,0 +1,142 @@ +program molden + implicit none + BEGIN_DOC + ! Produce a Molden file + END_DOC + character*(128) :: output + integer :: i_unit_output,getUnitAndOpen + provide ezfio_filename + + integer :: i + print*,trim(ezfio_filename) + output=trim(ezfio_filename)//'.mol' + print*,'output = ',trim(output) + i_unit_output = getUnitAndOpen(output,'w') + print*,'i_unit_output = ',i_unit_output + call write_intro_gamess(i_unit_output) + call write_geometry(i_unit_output) + call write_Ao_basis(i_unit_output) + call write_Mo_basis(i_unit_output) + + + write(i_unit_output,*)'' + write(i_unit_output,*)'' + write(i_unit_output,*)' ------------------------' + + close(i_unit_output) +end + +subroutine write_intro_gamess(i_unit_output) + implicit none + integer, intent(in) :: i_unit_output + integer :: i,j,k,l + + write(i_unit_output,*)' * GAMESS VERSION = 22 FEB 2006 (R5) *' + write(i_unit_output,*)' * FROM IOWA STATE UNIVERSITY *' + write(i_unit_output,*)' * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *' + write(i_unit_output,*)' * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *' + write(i_unit_output,*)' * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *' + write(i_unit_output,*)' * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *' + write(i_unit_output,*)' * J.COMPUT.CHEM. 14, 1347-1363(1993) *' + write(i_unit_output,*)'' + +end + + + + +subroutine write_geometry(i_unit_output) + implicit none + integer, intent(in) :: i_unit_output + integer :: i,j,k,l, getUnitAndOpen + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + write(i_unit_output,*)'ATOM ATOMIC COORDINATES (BOHR) ' + write(i_unit_output,*)' CHARGE X Y Z' + do i = 1, nucl_num + ! write(i_unit_output,'(A2 I3 X F3.1 X 3(F16.10))') trim(element_name(int(nucl_charge(i)))),i,(nucl_charge(i)), nucl_coord(i,1), nucl_coord(i,2), nucl_coord(i,3) + write(i_unit_output,'(A2,I1, 9X F5.1 X 3(F16.10 ,4X))') trim(element_name(int(nucl_charge(i)))),i,(nucl_charge(i)), nucl_coord(i,1), nucl_coord(i,2), nucl_coord(i,3) + enddo + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +end + + +subroutine write_Ao_basis(i_unit_output) + implicit none + integer, intent(in) :: i_unit_output + integer :: i,j,k,l, getUnitAndOpen + character*(128) :: character_shell + integer :: i_shell,i_prim,i_ao + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + write(i_unit_output,*)'' + write(i_unit_output,*)'' + write(i_unit_output,*)' ATOMIC BASIS SET' + write(i_unit_output,*)' ----------------' + write(i_unit_output,*)'THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED' + write(i_unit_output,*)'THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY' + write(i_unit_output,*)'' + write(i_unit_output,*)'SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)' + write(i_unit_output,*)'' + write(i_unit_output,*)'' + + i_shell = 0 + i_prim = 0 + do i = 1, Nucl_num + write(i_unit_output,'(A2,I1)') trim(element_name(int(nucl_charge(i)))),i + write(i_unit_output,*)' ' + ! write(i_unit_output,*)'Nucl_num_shell_Aos(i) = ',Nucl_num_shell_Aos(i) + do j = 1, Nucl_num_shell_Aos(i) + i_shell +=1 + i_ao = Nucl_list_shell_Aos(i,j) + character_shell = trim(ao_l_char(i_ao)) + ! write(i_unit_output,*),j,i_shell,i_ao!trim(character_shell) + do k = 1, ao_prim_num(i_ao) + i_prim +=1 + if(i_prim.lt.100)then + write(i_unit_output,'(4X,I3,3X,A1,6X,I2,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo(i_ao,k),ao_coef(i_ao,k) + else + write(i_unit_output,'(4X,I3,3X,A1,5X,I3,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo(i_ao,k),ao_coef(i_ao,k) + endif + enddo + write(i_unit_output,*)'' + enddo + enddo + + write(i_unit_output,*)'' + write(i_unit_output,'(A47,2X,I3)')'TOTAL NUMBER OF BASIS SET SHELLS =', i_shell + write(i_unit_output,'(A47,2X,I3)')'NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =', ao_num + ! this is for the new version of molden + write(i_unit_output,'(A12)')'PP =NONE' + write(i_unit_output,*)'' + + +end + +subroutine write_Mo_basis(i_unit_output) + implicit none + integer, intent(in) :: i_unit_output + integer :: i,j,k,l, getUnitAndOpen + integer :: i_5,i_mod + + write(i_unit_output,*) ' ----------------------' + write(i_unit_output,*) ' MCSCF NATURAL ORBITALS' + write(i_unit_output,*) ' ----------------------' + write(i_unit_output,*) ' ' + + do j = 1, mo_num + write(i_unit_output,'(18X,I3)')j + write(i_unit_output,*)'' + write(i_unit_output,'(18X,F8.5)')-1.d0 + write(i_unit_output,*)'' + do i = 1, ao_num + ! write(i_unit_output,'(2X,I3, 2X A1, I3, 2X A4 , F9.6)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)),mo_coef(i,j) + ! F12.6 for larger coefficients... + write(i_unit_output,'(2X,I3, 2X A1, I3, 2X A4 , F12.6)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)),mo_coef(i,j) + ! write(i_unit_output,'(I3, X A1, X I3, X A4 X F16.8)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)) + enddo + write(i_unit_output,*)'' + enddo + +end diff --git a/src/tools/print_bitmask.irp.f b/src/tools/print_bitmask.irp.f new file mode 100644 index 00000000..f2522964 --- /dev/null +++ b/src/tools/print_bitmask.irp.f @@ -0,0 +1,33 @@ +program print_bitmasks + call routine +end + +subroutine routine + implicit none + integer :: i + do i = 1, mo_num + print*,i ,'',mo_class(i) + enddo + print*, 'core' + do i = 1, n_core_orb + print*, list_core(i) + enddo + call debug_det(core_bitmask, N_int) + print*, 'inact' + do i = 1, n_inact_orb + print*, list_inact(i) + enddo + call debug_det(inact_bitmask, N_int) + print*, 'act' + do i = 1, n_act_orb + print*, list_act(i) + enddo + call debug_det(act_bitmask, N_int) + print*, 'virt' + do i = 1, n_virt_orb + print*, list_virt(i) + enddo + call debug_det(virt_bitmask, N_int) + +end + diff --git a/src/tools/print_e_conv.irp.f b/src/tools/print_e_conv.irp.f new file mode 100644 index 00000000..e358ebc1 --- /dev/null +++ b/src/tools/print_e_conv.irp.f @@ -0,0 +1,80 @@ +program print_e_conv + implicit none + BEGIN_DOC +! program that prints in a human readable format the convergence of the CIPSI algorithm. +! +! for all istate, this program produces +! +! * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det +! +! * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det + END_DOC + + provide ezfio_filename + call routine_e_conv + end + +subroutine routine_e_conv + implicit none + BEGIN_DOC +! routine called by :c:func:`print_e_conv` + END_DOC + integer :: N_iter_tmp + integer :: i,istate + character*(128) :: output + integer :: i_unit_output,getUnitAndOpen + character*(128) :: filename + + integer, allocatable :: n_det_tmp(:) + call ezfio_get_iterations_N_iter(N_iter_tmp) + print*,'N_iter_tmp = ',N_iter_tmp + double precision, allocatable :: e(:,:),pt2(:,:) + allocate(e(N_states, 100),pt2(N_states, 100),n_det_tmp(100)) + call ezfio_get_iterations_energy_iterations(e) + call ezfio_get_iterations_pt2_iterations(pt2) + call ezfio_get_iterations_n_det_iterations(n_det_tmp) + + + do istate = 1, N_states + if (istate.lt.10)then + write (filename, "(I1)")istate + else + write (filename, "(I2)")istate + endif + print*,filename + output=trim(ezfio_filename)//'.'//trim(filename)//'.conv' + output=trim(output) + print*,'output = ',trim(output) + i_unit_output = getUnitAndOpen(output,'w') + write(i_unit_output,*)'# N_det E_var E_var + PT2' + do i = 1, N_iter_tmp + write(i_unit_output,'(I9,X,3(F16.10,X))')n_det_tmp(i),e(istate,i),e(istate,i) + pt2(istate,i) + enddo + enddo + + if(N_states.gt.1)then + double precision, allocatable :: deltae(:,:),deltae_pt2(:,:) + allocate(deltae(N_states,100),deltae_pt2(N_states,100)) + do i = 1, N_iter_tmp + do istate = 1, N_states + deltae(istate,i) = e(istate,i) - e(1,i) + deltae_pt2(istate,i) = e(istate,i) + pt2(istate,i) - (e(1,i) + pt2(1,i)) + enddo + enddo + do istate = 2, N_states + if (istate.lt.10)then + write (filename, "(I1)")istate + else + write (filename, "(I2)")istate + endif + output=trim(ezfio_filename)//'.'//trim(filename)//'.delta_e.conv' + print*,'output = ',trim(output) + i_unit_output = getUnitAndOpen(output,'w') + write(i_unit_output,*)'# N_det Delta E_var Delta (E_var + PT2)' + do i = 1, N_iter_tmp + write(i_unit_output,'(I9,X,100(F16.10,X))')n_det_tmp(i),deltae(istate,i),deltae_pt2(istate,i) + enddo + enddo + endif + +end diff --git a/src/tools/print_wf.irp.f b/src/tools/print_wf.irp.f new file mode 100644 index 00000000..2a8335fc --- /dev/null +++ b/src/tools/print_wf.irp.f @@ -0,0 +1,119 @@ +program print_wf + implicit none + BEGIN_DOC + ! Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization. + ! + ! It also prints a lot of information regarding the excitation operators from the reference determinant + ! + ! and a first-order perturbative analysis of the wave function. + ! + ! If the wave function strongly deviates from the first-order analysis, something funny is going on :) + END_DOC + + + ! this has to be done in order to be sure that N_det, psi_det and psi_coef are the wave function stored in the EZFIO folder + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + integer :: i + integer :: degree + double precision :: hij,hii,coef_1,h00 + integer :: exc(0:2,2,2) + double precision :: phase + integer :: h1,p1,h2,p2,s1,s2 + double precision :: get_two_e_integral + double precision :: norm_mono_a,norm_mono_b + double precision :: norm_mono_a_2,norm_mono_b_2 + double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2 + double precision :: norm_mono_a_pert,norm_mono_b_pert + double precision :: delta_e,coef_2_2 + norm_mono_a = 0.d0 + norm_mono_b = 0.d0 + norm_mono_a_2 = 0.d0 + norm_mono_b_2 = 0.d0 + norm_mono_a_pert = 0.d0 + norm_mono_b_pert = 0.d0 + norm_mono_a_pert_2 = 0.d0 + norm_mono_b_pert_2 = 0.d0 + do i = 1, min(N_det_print_wf,N_det) + print*,'' + print*,'i = ',i + call debug_det(psi_det(1,1,i),N_int) + call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int) + print*,'degree = ',degree + if(degree == 0)then + print*,'Reference determinant ' + call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00) + else + call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii) + call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij) + delta_e = hii - h00 + coef_1 = hij/(h00-hii) + if(hij.ne.0.d0)then + if (delta_e > 0.d0) then + coef_2_2 = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij * hij ))/ hij + else + coef_2_2 = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * hij * hij )) /hij + endif + else + coef_2_2 = 0.d0 + endif + call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + print*,'phase = ',phase + if(degree == 1)then + print*,'s1',s1 + print*,'h1,p1 = ',h1,p1 + if(s1 == 1)then + norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1)) + norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2 + norm_mono_a_pert += dabs(coef_1) + norm_mono_a_pert_2 += dabs(coef_1)**2 + else + norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1)) + norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2 + norm_mono_b_pert += dabs(coef_1) + norm_mono_b_pert_2 += dabs(coef_1)**2 + endif + double precision :: hmono,hdouble + call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble,phase) + print*,'hmono = ',hmono + print*,'hdouble = ',hdouble + print*,'hmono+hdouble = ',hmono+hdouble + print*,'hij = ',hij + else if(degree ==2)then + print*,'s1',s1 + print*,'h1,p1 = ',h1,p1 + print*,'s2',s2 + print*,'h2,p2 = ',h2,p2 + endif + + print*,' = ',hij + print*,'Delta E = ',h00-hii + print*,'coef pert (1) = ',coef_1 + print*,'coef 2x2 = ',coef_2_2 + print*,'Delta E_corr = ',psi_coef(i,1)/psi_coef(1,1) * hij + endif + print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1) + + enddo + + + print*,'' + print*,'L1 norm of mono alpha = ',norm_mono_a + print*,'L1 norm of mono beta = ',norm_mono_b + print*, '---' + print*,'L2 norm of mono alpha = ',norm_mono_a_2 + print*,'L2 norm of mono beta = ',norm_mono_b_2 + print*, '-- perturbative mono' + print*,'' + print*,'L1 norm of pert alpha = ',norm_mono_a_pert + print*,'L1 norm of pert beta = ',norm_mono_b_pert + print*,'L2 norm of pert alpha = ',norm_mono_a_pert_2 + print*,'L2 norm of pert beta = ',norm_mono_b_pert_2 + +end diff --git a/src/tools/save_natorb.irp.f b/src/tools/save_natorb.irp.f new file mode 100644 index 00000000..e18309ba --- /dev/null +++ b/src/tools/save_natorb.irp.f @@ -0,0 +1,24 @@ +program save_natorb + implicit none + BEGIN_DOC +! Save natural MOs into the EZFIO +! +! This program reads the wave function stored in the EZFIO folder, +! +! extracts the corresponding natural orbitals and set them as the new MOs +! +! If this is a multi-state calculation, the density matrix that produces the natural orbitals +! +! is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight). + END_DOC + read_wf = .True. + touch read_wf + call save_natural_mos + call save_ref_determinant + call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None') + call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None') + call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None') + call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('None') + call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None') +end + diff --git a/src/tools/save_one_e_dm.irp.f b/src/tools/save_one_e_dm.irp.f new file mode 100644 index 00000000..9bfa6717 --- /dev/null +++ b/src/tools/save_one_e_dm.irp.f @@ -0,0 +1,25 @@ +program save_one_e_dm + implicit none + BEGIN_DOC +! programs that computes the one body density on the mo basis for alpha and beta electrons + +! from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities. +! +! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation. +! +! This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module). + END_DOC + read_wf = .True. + touch read_wf + call routine_save_one_e_dm + +end + +subroutine routine_save_one_e_dm + implicit none + BEGIN_DOC + ! routine called by :c:func:`save_one_e_dm` + END_DOC + call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha) + call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta) +end diff --git a/src/tools/save_ortho_mos.irp.f b/src/tools/save_ortho_mos.irp.f new file mode 100644 index 00000000..6d998102 --- /dev/null +++ b/src/tools/save_ortho_mos.irp.f @@ -0,0 +1,14 @@ +program save_ortho_mos + implicit none + BEGIN_DOC + ! Save orthonormalized MOs in the EZFIO. + ! + ! This program reads the current MOs, computes the corresponding overlap matrix in the MO basis + ! + ! and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`. + ! + ! Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs. + END_DOC + call orthonormalize_mos + call save_mos +end diff --git a/src/tools/write_integrals_erf.irp.f b/src/tools/write_integrals_erf.irp.f new file mode 100644 index 00000000..b527576d --- /dev/null +++ b/src/tools/write_integrals_erf.irp.f @@ -0,0 +1,20 @@ +program write_integrals_erf + implicit none + BEGIN_DOC + ! Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder + END_DOC + io_mo_two_e_integrals = 'None' + touch io_mo_two_e_integrals + io_ao_two_e_integrals = 'None' + touch io_ao_two_e_integrals + call routine + +end + +subroutine routine + implicit none + call save_erf_two_e_integrals_ao + call save_erf_two_e_integrals_mo + +end + diff --git a/src/utils/NEED b/src/utils/NEED new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/src/utils/NEED @@ -0,0 +1 @@ + diff --git a/src/utils/README.rst b/src/utils/README.rst new file mode 100644 index 00000000..3b0bb885 --- /dev/null +++ b/src/utils/README.rst @@ -0,0 +1,6 @@ +===== +utils +===== + +Contains general purpose utilities (sorting, maps, etc). + diff --git a/src/utils/angular_integration.irp.f b/src/utils/angular_integration.irp.f new file mode 100644 index 00000000..862b7907 --- /dev/null +++ b/src/utils/angular_integration.irp.f @@ -0,0 +1,2264 @@ +BEGIN_PROVIDER [integer, degree_max_integration_lebedev] + BEGIN_DOC +! integrate correctly a polynom of order "degree_max_integration_lebedev" + ! needed for the angular integration according to LEBEDEV formulae + END_DOC + implicit none + degree_max_integration_lebedev= 15 + +END_PROVIDER + +BEGIN_PROVIDER [integer, n_points_integration_angular_lebedev] + BEGIN_DOC +! Number of points needed for the angular integral + END_DOC + implicit none + if (degree_max_integration_lebedev == 3)then + n_points_integration_angular_lebedev = 6 + else if (degree_max_integration_lebedev == 5)then + n_points_integration_angular_lebedev = 14 + else if (degree_max_integration_lebedev == 7)then + n_points_integration_angular_lebedev = 26 + else if (degree_max_integration_lebedev == 9)then + n_points_integration_angular_lebedev = 38 + else if (degree_max_integration_lebedev == 11)then + n_points_integration_angular_lebedev = 50 + else if (degree_max_integration_lebedev == 13)then + n_points_integration_angular_lebedev = 74 + else if (degree_max_integration_lebedev == 15)then + n_points_integration_angular_lebedev = 86 + else if (degree_max_integration_lebedev == 17)then + n_points_integration_angular_lebedev = 110 + else if (degree_max_integration_lebedev == 19)then + n_points_integration_angular_lebedev = 146 + else if (degree_max_integration_lebedev == 21)then + n_points_integration_angular_lebedev = 170 + endif + +END_PROVIDER + + BEGIN_PROVIDER [double precision, theta_angular_integration_lebedev, (n_points_integration_angular_lebedev)] +&BEGIN_PROVIDER [double precision, phi_angular_integration_lebedev, (n_points_integration_angular_lebedev)] +&BEGIN_PROVIDER [double precision, weights_angular_integration_lebedev, (n_points_integration_angular_lebedev)] + implicit none + BEGIN_DOC +! Theta phi values together with the weights values for the angular integration : +! integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1 +#include +#include +#include +#include +#include +#include + + +void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) +{ + int i; + int fd; + int result; + void* map; + + if (read_only == 1) + { + fd = open(filename, O_RDONLY, (mode_t)0600); + if (fd == -1) { + printf("%s:\n", filename); + perror("Error opening mmap file for reading"); + exit(EXIT_FAILURE); + } + map = mmap(NULL, bytes, PROT_READ, MAP_SHARED | MAP_HUGETLB, fd, 0); + if (map == MAP_FAILED) { + /* try again without huge pages */ + map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0); + } + } + else + { + fd = open(filename, O_RDWR | O_CREAT, (mode_t)0600); + if (fd == -1) { + printf("%s:\n", filename); + perror("Error opening mmap file for writing"); + exit(EXIT_FAILURE); + } + + result = lseek(fd, bytes+1, SEEK_SET); + if (result == -1) { + close(fd); + printf("%s:\n", filename); + perror("Error calling lseek() to stretch the file"); + exit(EXIT_FAILURE); + } + + result = write(fd, "", 1); + if (result != 1) { + close(fd); + printf("%s:\n", filename); + perror("Error writing last byte of the file"); + exit(EXIT_FAILURE); + } + + map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0); + if (map == MAP_FAILED) { + /* try again without huge pages */ + map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); + } + } + + if (map == MAP_FAILED) { + close(fd); + printf("%s:\n", filename); + perror("Error mmapping the file"); + exit(EXIT_FAILURE); + } + + *file_descr = fd; + return map; +} + +void munmap_fortran(size_t bytes, int fd, void* map) +{ + if (munmap(map, bytes) == -1) { + perror("Error un-mmapping the file"); + } + close(fd); +} + + +void msync_fortran(size_t bytes, int fd, void* map) +{ + if (msync(map, bytes, MS_SYNC) == -1) { + perror("Error syncing the mmap file"); + } +} + diff --git a/src/utils/integration.irp.f b/src/utils/integration.irp.f new file mode 100644 index 00000000..3ff1bb42 --- /dev/null +++ b/src/utils/integration.irp.f @@ -0,0 +1,615 @@ +subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim) + BEGIN_DOC + ! Transform the product of + ! (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) + ! into + ! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) + END_DOC + implicit none + include 'constants.include.F' + integer, intent(in) :: dim + integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1) + double precision, intent(in) :: alpha, beta ! exponents + double precision, intent(in) :: A_center ! A center + double precision, intent(in) :: B_center ! B center + double precision, intent(out) :: P_center ! new center + double precision, intent(out) :: p ! new exponent + double precision, intent(out) :: fact_k ! constant factor + double precision, intent(out) :: P_new(0:max_dim) ! polynomial + integer, intent(out) :: iorder ! order of the polynomials + + double precision :: P_a(0:max_dim), P_b(0:max_dim) + integer :: n_new,i,j + double precision :: p_inv,ab,d_AB + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: P_a, P_b + + ! Do the gaussian product to get the new center and the new exponent + P_new = 0.d0 + p = alpha+beta + p_inv = 1.d0/p + ab = alpha * beta + d_AB = (A_center - B_center) * (A_center - B_center) + P_center = (alpha * A_center + beta * B_center) * p_inv + fact_k = exp(-ab*p_inv * d_AB) + + ! Recenter the polynomials P_a and P_b on x + !DIR$ FORCEINLINE + call recentered_poly2(P_a(0),A_center,P_center,a,P_b(0),B_center,P_center,b) + n_new = 0 + + !DIR$ FORCEINLINE + call multiply_poly(P_a(0),a,P_b(0),b,P_new(0),n_new) + iorder = a + b +end + + +subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim) + BEGIN_DOC + ! Transforms the product of + ! (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) + ! into + ! fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 ) + ! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 ) + ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) + END_DOC + implicit none + include 'constants.include.F' + integer, intent(in) :: dim + integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) + double precision, intent(in) :: alpha, beta ! exponents + double precision, intent(in) :: A_center(3) ! A center + double precision, intent(in) :: B_center (3) ! B center + double precision, intent(out) :: P_center(3) ! new center + double precision, intent(out) :: p ! new exponent + double precision, intent(out) :: fact_k ! constant factor + double precision, intent(out) :: P_new(0:max_dim,3)! polynomial + integer, intent(out) :: iorder(3) ! i_order(i) = order of the polynomials + + double precision :: P_a(0:max_dim,3), P_b(0:max_dim,3) + integer :: n_new,i,j + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: P_a, P_b + + iorder(1) = 0 + iorder(2) = 0 + iorder(3) = 0 + P_new(0,1) = 0.d0 + P_new(0,2) = 0.d0 + P_new(0,3) = 0.d0 + + !DIR$ FORCEINLINE + call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) + if (fact_k < thresh) then + fact_k = 0.d0 + return + endif + + !DIR$ FORCEINLINE + call recentered_poly2(P_a(0,1),A_center(1),P_center(1),a(1),P_b(0,1),B_center(1),P_center(1),b(1)) + iorder(1) = a(1) + b(1) + do i=0,iorder(1) + P_new(i,1) = 0.d0 + enddo + n_new=0 + !DIR$ FORCEINLINE + call multiply_poly(P_a(0,1),a(1),P_b(0,1),b(1),P_new(0,1),n_new) + + !DIR$ FORCEINLINE + call recentered_poly2(P_a(0,2),A_center(2),P_center(2),a(2),P_b(0,2),B_center(2),P_center(2),b(2)) + iorder(2) = a(2) + b(2) + do i=0,iorder(2) + P_new(i,2) = 0.d0 + enddo + n_new=0 + !DIR$ FORCEINLINE + call multiply_poly(P_a(0,2),a(2),P_b(0,2),b(2),P_new(0,2),n_new) + + !DIR$ FORCEINLINE + call recentered_poly2(P_a(0,3),A_center(3),P_center(3),a(3),P_b(0,3),B_center(3),P_center(3),b(3)) + iorder(3) = a(3) + b(3) + do i=0,iorder(3) + P_new(i,3) = 0.d0 + enddo + n_new=0 + !DIR$ FORCEINLINE + call multiply_poly(P_a(0,3),a(3),P_b(0,3),b(3),P_new(0,3),n_new) + +end + + +subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,dim) + BEGIN_DOC + ! Transforms the product of + ! (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) + ! exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama + ! + ! into + ! fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 ) + ! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 ) + ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) + END_DOC + implicit none + include 'constants.include.F' + integer, intent(in) :: dim + integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) + double precision, intent(in) :: alpha, beta, gama ! exponents + double precision, intent(in) :: A_center(3) ! A center + double precision, intent(in) :: B_center (3) ! B center + double precision, intent(in) :: Nucl_center(3) ! B center + double precision, intent(out) :: P_center(3) ! new center + double precision, intent(out) :: p ! new exponent + double precision, intent(out) :: fact_k ! constant factor + double precision, intent(out) :: P_new(0:max_dim,3)! polynomial + integer , intent(out) :: iorder(3) ! i_order(i) = order of the polynomials + + double precision :: P_center_tmp(3) ! new center + double precision :: p_tmp ! new exponent + double precision :: fact_k_tmp,fact_k_bis ! constant factor + double precision :: P_new_tmp(0:max_dim,3)! polynomial + integer :: i,j + double precision :: binom_func + + ! First you transform the two primitives into a sum of primitive with the same center P_center_tmp and gaussian exponent p_tmp + call give_explicit_poly_and_gaussian(P_new_tmp,P_center_tmp,p_tmp,fact_k_tmp,iorder,alpha,beta,a,b,A_center,B_center,dim) + ! Then you create the new gaussian from the product of the new one per the Nuclei one + call gaussian_product(p_tmp,P_center_tmp,gama,Nucl_center,fact_k_bis,p,P_center) + fact_k = fact_k_bis * fact_k_tmp + + ! Then you build the coefficient of the new polynom + do i = 0, iorder(1) + P_new(i,1) = 0.d0 + do j = i,iorder(1) + P_new(i,1) = P_new(i,1) + P_new_tmp(j,1) * binom_func(j,j-i) * (P_center(1) - P_center_tmp(1))**(j-i) + enddo + enddo + do i = 0, iorder(2) + P_new(i,2) = 0.d0 + do j = i,iorder(2) + P_new(i,2) = P_new(i,2) + P_new_tmp(j,2) * binom_func(j,j-i) * (P_center(2) - P_center_tmp(2))**(j-i) + enddo + enddo + do i = 0, iorder(3) + P_new(i,3) = 0.d0 + do j = i,iorder(3) + P_new(i,3) = P_new(i,3) + P_new_tmp(j,3) * binom_func(j,j-i) * (P_center(3) - P_center_tmp(3))**(j-i) + enddo + enddo + +end + + + +subroutine gaussian_product(a,xa,b,xb,k,p,xp) + implicit none + BEGIN_DOC + ! Gaussian product in 1D. + ! e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} + END_DOC + + double precision, intent(in) :: a,b ! Exponents + double precision, intent(in) :: xa(3),xb(3) ! Centers + double precision, intent(out) :: p ! New exponent + double precision, intent(out) :: xp(3) ! New center + double precision, intent(out) :: k ! Constant + + double precision :: p_inv + + ASSERT (a>0.) + ASSERT (b>0.) + + double precision :: xab(3), ab + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xab + + p = a+b + p_inv = 1.d0/(a+b) + ab = a*b + xab(1) = xa(1)-xb(1) + xab(2) = xa(2)-xb(2) + xab(3) = xa(3)-xb(3) + ab = ab*p_inv + k = ab*(xab(1)*xab(1)+xab(2)*xab(2)+xab(3)*xab(3)) + if (k > 40.d0) then + k=0.d0 + return + endif + k = dexp(-k) + xp(1) = (a*xa(1)+b*xb(1))*p_inv + xp(2) = (a*xa(2)+b*xb(2))*p_inv + xp(3) = (a*xa(3)+b*xb(3))*p_inv +end subroutine + + + + +subroutine gaussian_product_x(a,xa,b,xb,k,p,xp) + implicit none + BEGIN_DOC + ! Gaussian product in 1D. + ! e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} + END_DOC + + double precision , intent(in) :: a,b ! Exponents + double precision , intent(in) :: xa,xb ! Centers + double precision , intent(out) :: p ! New exponent + double precision , intent(out) :: xp ! New center + double precision , intent(out) :: k ! Constant + + double precision :: p_inv + + ASSERT (a>0.) + ASSERT (b>0.) + + double precision :: xab, ab + + p = a+b + p_inv = 1.d0/(a+b) + ab = a*b + xab = xa-xb + ab = ab*p_inv + k = ab*xab*xab + if (k > 40.d0) then + k=0.d0 + return + endif + k = exp(-k) + xp = (a*xa+b*xb)*p_inv +end subroutine + + + + + +subroutine multiply_poly(b,nb,c,nc,d,nd) + implicit none + BEGIN_DOC + ! Multiply two polynomials + ! D(t) += B(t)*C(t) + END_DOC + + integer, intent(in) :: nb, nc + integer, intent(out) :: nd + double precision, intent(in) :: b(0:nb), c(0:nc) + double precision, intent(inout) :: d(0:nb+nc) + + integer :: ndtmp + integer :: ib, ic, id, k + if(ior(nc,nb) >= 0) then ! True if nc>=0 and nb>=0 + continue + else + return + endif + ndtmp = nb+nc + + do ic = 0,nc + d(ic) = d(ic) + c(ic) * b(0) + enddo + + do ib=1,nb + d(ib) = d(ib) + c(0) * b(ib) + do ic = 1,nc + d(ib+ic) = d(ib+ic) + c(ic) * b(ib) + enddo + enddo + + do nd = ndtmp,0,-1 + if (d(nd) == 0.d0) then + cycle + endif + exit + enddo + +end + +subroutine add_poly(b,nb,c,nc,d,nd) + implicit none + BEGIN_DOC + ! Add two polynomials + ! D(t) += B(t)+C(t) + END_DOC + integer, intent(inout) :: nb, nc + integer, intent(out) :: nd + double precision, intent(in) :: b(0:nb), c(0:nc) + double precision, intent(out) :: d(0:nb+nc) + + nd = nb+nc + integer :: ib, ic, id + do ib=0,max(nb,nc) + d(ib) = d(ib) + c(ib) + b(ib) + enddo + do while ( (d(nd) == 0.d0).and.(nd>=0) ) + nd -= 1 + if (nd < 0) then + exit + endif + enddo + +end + + + + +subroutine add_poly_multiply(b,nb,cst,d,nd) + implicit none + BEGIN_DOC + ! Add a polynomial multiplied by a constant + ! D(t) += cst * B(t) + END_DOC + integer, intent(in) :: nb + integer, intent(inout) :: nd + double precision, intent(in) :: b(0:nb),cst + double precision, intent(inout) :: d(0:max(nb,nd)) + + nd = max(nd,nb) + if (nd /= -1) then + integer :: ib, ic, id + do ib=0,nb + d(ib) = d(ib) + cst*b(ib) + enddo + do while ( d(nd) == 0.d0 ) + nd -= 1 + if (nd < 0) then + exit + endif + enddo + endif + +end + + + +subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b) + implicit none + BEGIN_DOC + ! Recenter two polynomials + END_DOC + integer, intent(in) :: a,b + double precision, intent(in) :: x_A,x_P,x_B,x_Q + double precision, intent(out) :: P_new(0:a),P_new2(0:b) + double precision :: pows_a(-2:a+b+4), pows_b(-2:a+b+4) + double precision :: binom_func + integer :: i,j,k,l, minab, maxab + if ((a<0).or.(b<0) ) return + maxab = max(a,b) + minab = max(min(a,b),0) + pows_a(0) = 1.d0 + pows_a(1) = (x_P - x_A) + pows_b(0) = 1.d0 + pows_b(1) = (x_Q - x_B) + do i = 2,maxab + pows_a(i) = pows_a(i-1)*pows_a(1) + pows_b(i) = pows_b(i-1)*pows_b(1) + enddo + P_new (0) = pows_a(a) + P_new2(0) = pows_b(b) + do i = 1,min(minab,20) + P_new (i) = binom_transp(a-i,a) * pows_a(a-i) + P_new2(i) = binom_transp(b-i,b) * pows_b(b-i) + enddo + do i = minab+1,min(a,20) + P_new (i) = binom_transp(a-i,a) * pows_a(a-i) + enddo + do i = minab+1,min(b,20) + P_new2(i) = binom_transp(b-i,b) * pows_b(b-i) + enddo + do i = 101,a + P_new(i) = binom_func(a,a-i) * pows_a(a-i) + enddo + do i = 101,b + P_new2(i) = binom_func(b,b-i) * pows_b(b-i) + enddo +end + + + + +double precision function F_integral(n,p) + BEGIN_DOC + ! function that calculates the following integral + ! \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx + END_DOC + implicit none + integer :: n + double precision :: p + integer :: i,j + double precision :: accu,sqrt_p,fact_ratio,tmp,fact + include 'constants.include.F' + if(n < 0)then + F_integral = 0.d0 + endif + if(iand(n,1).ne.0)then + F_integral = 0.d0 + return + endif + sqrt_p = 1.d0/dsqrt(p) + if(n==0)then + F_integral = sqpi * sqrt_p + return + endif + F_integral = sqpi * 0.5d0**n * sqrt_p**(n+1) * fact(n)/fact(shiftr(n,1)) +end + + + +double precision function rint(n,rho) + implicit none + BEGIN_DOC +!.. math:: +! +! \int_0^1 dx \exp(-p x^2) x^n +! + END_DOC + include 'constants.include.F' + double precision :: rho,u,rint1,v,val0,rint_large_n,u_inv + integer :: n,k + double precision :: two_rho_inv + + if(n.eq.0)then + if(rho == 0.d0)then + rint=1.d0 + else + u_inv=1.d0/dsqrt(rho) + u=rho*u_inv + rint=0.5d0*u_inv*sqpi*erf(u) + endif + return + endif + if(rho.lt.1.d0)then + rint=rint1(n,rho) + else + if(n.le.20)then + u_inv=1.d0/dsqrt(rho) + if(rho.gt.80.d0)then + v=0.d0 + else + v=dexp(-rho) + endif + u=rho*u_inv + two_rho_inv = 0.5d0*u_inv*u_inv + val0=0.5d0*u_inv*sqpi*erf(u) + rint=(val0-v)*two_rho_inv + do k=2,n + rint=(rint*dfloat(k+k-1)-v)*two_rho_inv + enddo + else + rint=rint_large_n(n,rho) + endif + endif +end + + + +double precision function rint_sum(n_pt_out,rho,d1) + implicit none + BEGIN_DOC + ! Needed for the calculation of two-electron integrals. + END_DOC + include 'constants.include.F' + integer, intent(in) :: n_pt_out + double precision, intent(in) :: rho,d1(0:n_pt_out) + double precision :: u,rint1,v,val0,rint_large_n,u_inv + integer :: n,k,i + double precision :: two_rho_inv, rint_tmp, di + + + if(rho < 1.d0)then + + if(rho == 0.d0)then + rint_sum=d1(0) + else + u_inv=1.d0/dsqrt(rho) + u=rho*u_inv + rint_sum=0.5d0*u_inv*sqpi*erf(u) *d1(0) + endif + + do i=2,n_pt_out,2 + n = shiftr(i,1) + rint_sum = rint_sum + d1(i)*rint1(n,rho) + enddo + + else + + if(rho.gt.80.d0)then + v=0.d0 + else + v=dexp(-rho) + endif + + u_inv=1.d0/dsqrt(rho) + u=rho*u_inv + two_rho_inv = 0.5d0*u_inv*u_inv + val0=0.5d0*u_inv*sqpi*erf(u) + rint_sum=val0*d1(0) + rint_tmp=(val0-v)*two_rho_inv + di = 3.d0 + do i=2,min(n_pt_out,40),2 + rint_sum = rint_sum + d1(i)*rint_tmp + rint_tmp = (rint_tmp*di-v)*two_rho_inv + di = di+2.d0 + enddo + do i=42,n_pt_out,2 + n = shiftr(i,1) + rint_sum = rint_sum + d1(i)*rint_large_n(n,rho) + enddo + + endif +end + +double precision function hermite(n,x) + implicit none + BEGIN_DOC +! Hermite polynomial + END_DOC + integer :: n,k + double precision :: h0,x,h1,h2 + h0=1.d0 + if(n.eq.0)then + hermite=h0 + return + endif + h1=x+x + if(n.eq.1)then + hermite=h1 + return + endif + do k=1,n-1 + h2=(x+x)*h1-dfloat(k+k)*h0 + h0=h1 + h1=h2 + enddo + hermite=h2 +end + +double precision function rint_large_n(n,rho) + implicit none + BEGIN_DOC +! Version of rint for large values of n + END_DOC + integer :: n,k,l + double precision :: rho,u,accu,eps,t1,t2,fact,alpha_k,rajout,hermite + u=dsqrt(rho) + accu=0.d0 + k=0 + eps=1.d0 + do while (eps.gt.1.d-15) + t1=1.d0 + do l=0,k + t1=t1*(n+n+l+1.d0) + enddo + t2=0.d0 + do l=0,k + t2=t2+(-1.d0)**l/(fact(l+1)*fact(k-l)) + enddo + alpha_k=t2*fact(k+1)*fact(k)*(-1.d0)**k + alpha_k= alpha_k/t1 + rajout=(-1.d0)**k*u**k*hermite(k,u)*alpha_k/fact(k) + accu=accu+rajout + eps=dabs(rajout)/accu + k=k+1 + enddo + rint_large_n=dexp(-rho)*accu +end + + +double precision function rint1(n,rho) + implicit none + BEGIN_DOC +! Standard version of rint + END_DOC + integer, intent(in) :: n + double precision, intent(in) :: rho + double precision, parameter :: eps=1.d-15 + double precision :: rho_tmp, diff + integer :: k + rint1=inv_int(n+n+1) + rho_tmp = 1.d0 + do k=1,20 + rho_tmp = -rho_tmp*rho + diff=rho_tmp*fact_inv(k)*inv_int(shiftl(k+n,1)+1) + rint1=rint1+diff + if (dabs(diff) > eps) then + cycle + endif + return + enddo + write(*,*)'pb in rint1 k too large!' + stop 1 +end diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f new file mode 100644 index 00000000..357f169a --- /dev/null +++ b/src/utils/linear_algebra.irp.f @@ -0,0 +1,511 @@ +subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) + implicit none + BEGIN_DOC + ! Compute A = U.D.Vt + ! + ! LDx : leftmost dimension of x + ! + ! Dimsneion of A is m x n + ! + END_DOC + + integer, intent(in) :: LDA, LDU, LDVt, m, n + double precision, intent(in) :: A(LDA,n) + double precision, intent(out) :: U(LDU,m) + double precision,intent(out) :: Vt(LDVt,n) + double precision,intent(out) :: D(min(m,n)) + double precision,allocatable :: work(:) + integer :: info, lwork, i, j, k + + double precision,allocatable :: A_tmp(:,:) + allocate (A_tmp(LDA,n)) + A_tmp = A + + ! Find optimal size for temp arrays + allocate(work(1)) + lwork = -1 + call dgesvd('A','A', m, n, A_tmp, LDA, & + D, U, LDU, Vt, LDVt, work, lwork, info) + lwork = int(work(1)) + deallocate(work) + + allocate(work(lwork)) + call dgesvd('A','A', m, n, A_tmp, LDA, & + D, U, LDU, Vt, LDVt, work, lwork, info) + deallocate(work,A_tmp) + + if (info /= 0) then + print *, info, ': SVD failed' + stop + endif + +end + + +subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) + implicit none + BEGIN_DOC + ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. + ! + ! overlap : overlap matrix + ! + ! LDA : leftmost dimension of overlap array + ! + ! N : Overlap matrix is NxN (array is (LDA,N) ) + ! + ! C : Coefficients of the vectors to orthogonalize. On exit, + ! orthogonal vectors + ! + ! LDC : leftmost dimension of C + ! + ! m : Coefficients matrix is MxN, ( array is (LDC,N) ) + ! + END_DOC + + integer, intent(in) :: lda, ldc, n + integer, intent(out) :: m + double precision, intent(in) :: overlap(lda,n) + double precision, intent(inout) :: C(ldc,n) + double precision, allocatable :: U(:,:) + double precision, allocatable :: Vt(:,:) + double precision, allocatable :: D(:) + double precision, allocatable :: S(:,:) + !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D + integer :: info, i, j + + if (n < 2) then + return + endif + + allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n)) + + call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) + + D(:) = dsqrt(D(:)) + m=n + do i=1,n + if ( D(i) >= 1.d-6 ) then + D(i) = 1.d0/D(i) + else + m = i-1 + print *, 'Removed Linear dependencies below:', 1.d0/D(m) + exit + endif + enddo + do i=m+1,n + D(i) = 0.d0 + enddo + + do i=1,m + if ( D(i) >= 1.d5 ) then + print *, 'Warning: Basis set may have linear dependence problems' + endif + enddo + + do j=1,n + do i=1,n + S(i,j) = U(i,j)*D(j) + enddo + enddo + + do j=1,n + do i=1,n + U(i,j) = C(i,j) + enddo + enddo + + call dgemm('N','N',n,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1)) + deallocate (U, Vt, D, S) + +end + + +subroutine ortho_qr(A,LDA,m,n) + implicit none + BEGIN_DOC + ! Orthogonalization using Q.R factorization + ! + ! A : matrix to orthogonalize + ! + ! LDA : leftmost dimension of A + ! + ! n : Number of rows of A + ! + ! m : Number of columns of A + ! + END_DOC + integer, intent(in) :: m,n, LDA + double precision, intent(inout) :: A(LDA,n) + + integer :: lwork, info + integer, allocatable :: jpvt(:) + double precision, allocatable :: tau(:), work(:) + + allocate (jpvt(n), tau(n), work(1)) + LWORK=-1 + call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) + LWORK=2*int(WORK(1)) + deallocate(WORK) + allocate(WORK(LWORK)) + call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO ) + call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO) + deallocate(WORK,jpvt,tau) +end + +subroutine ortho_qr_unblocked(A,LDA,m,n) + implicit none + BEGIN_DOC + ! Orthogonalization using Q.R factorization + ! + ! A : matrix to orthogonalize + ! + ! LDA : leftmost dimension of A + ! + ! n : Number of rows of A + ! + ! m : Number of columns of A + ! + END_DOC + integer, intent(in) :: m,n, LDA + double precision, intent(inout) :: A(LDA,n) + + integer :: info + integer, allocatable :: jpvt(:) + double precision, allocatable :: tau(:), work(:) + + allocate (jpvt(n), tau(n), work(n)) + call dgeqr2( m, n, A, LDA, TAU, WORK, INFO ) + call dorg2r(m, n, n, A, LDA, tau, WORK, INFO) + deallocate(WORK,jpvt,tau) +end + +subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) + implicit none + BEGIN_DOC + ! Compute C_new=C_old.S^-1/2 orthogonalization. + ! + ! overlap : overlap matrix + ! + ! LDA : leftmost dimension of overlap array + ! + ! N : Overlap matrix is NxN (array is (LDA,N) ) + ! + ! C : Coefficients of the vectors to orthogonalize. On exit, + ! orthogonal vectors + ! + ! LDC : leftmost dimension of C + ! + ! M : Coefficients matrix is MxN, ( array is (LDC,N) ) + ! + END_DOC + + integer, intent(in) :: LDA, ldc, n, m + double precision, intent(in) :: overlap(lda,n) + double precision, intent(inout) :: C(ldc,n) + double precision, allocatable :: U(:,:) + double precision, allocatable :: Vt(:,:) + double precision, allocatable :: D(:) + double precision, allocatable :: S(:,:) + integer :: info, i, j, k + + if (n < 2) then + return + endif + + allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n)) + + call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(S,U,D,Vt,n,C,m) & + !$OMP PRIVATE(i,j,k) + + !$OMP DO + do i=1,n + if ( D(i) < 1.d-6 ) then + D(i) = 0.d0 + else + D(i) = 1.d0/dsqrt(D(i)) + endif + do j=1,n + S(j,i) = 0.d0 + enddo + enddo + !$OMP END DO + + do k=1,n + if (D(k) /= 0.d0) then + !$OMP DO + do j=1,n + do i=1,n + S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j) + enddo + enddo + !$OMP END DO NOWAIT + endif + enddo + + !$OMP BARRIER + !$OMP DO + do j=1,n + do i=1,m + U(i,j) = C(i,j) + enddo + enddo + !$OMP END DO + + !$OMP END PARALLEL + + call dgemm('N','N',m,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1)) + + deallocate(U,Vt,S,D) +end + + + +subroutine get_inverse(A,LDA,m,C,LDC) + implicit none + BEGIN_DOC + ! Returns the inverse of the square matrix A + END_DOC + integer, intent(in) :: m, LDA, LDC + double precision, intent(in) :: A(LDA,m) + double precision, intent(out) :: C(LDC,m) + + integer :: info,lwork + integer, allocatable :: ipiv(:) + double precision,allocatable :: work(:) + allocate (ipiv(m), work(m*m)) + lwork = size(work) + C(1:m,1:m) = A(1:m,1:m) + call dgetrf(m,m,C,size(C,1),ipiv,info) + if (info /= 0) then + print *, info + stop 'error in inverse (dgetrf)' + endif + call dgetri(m,C,size(C,1),ipiv,work,lwork,info) + if (info /= 0) then + print *, info + stop 'error in inverse (dgetri)' + endif + deallocate(ipiv,work) +end + +subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) + implicit none + BEGIN_DOC + ! Find C = A^-1 + END_DOC + integer, intent(in) :: m,n, LDA, LDC + double precision, intent(in) :: A(LDA,n) + double precision, intent(out) :: C(LDC,m) + + double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:) + integer :: info, lwork + integer :: i,j,k + allocate (D(n),U(m,n),Vt(n,n),work(1),A_tmp(m,n)) + do j=1,n + do i=1,m + A_tmp(i,j) = A(i,j) + enddo + enddo + lwork = -1 + call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info) + if (info /= 0) then + print *, info, ': SVD failed' + stop + endif + lwork = int(work(1)) + deallocate(work) + allocate(work(lwork)) + call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info) + if (info /= 0) then + print *, info, ':: SVD failed' + stop 1 + endif + + do i=1,n + if (D(i)/D(1) > 1.d-10) then + D(i) = 1.d0/D(i) + else + D(i) = 0.d0 + endif + enddo + + C = 0.d0 + do i=1,m + do j=1,n + do k=1,n + C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j) + enddo + enddo + enddo + + deallocate(U,D,Vt,work,A_tmp) + +end + +subroutine find_rotation(A,LDA,B,m,C,n) + implicit none + BEGIN_DOC + ! Find A.C = B + END_DOC + integer, intent(in) :: m,n, LDA + double precision, intent(in) :: A(LDA,n), B(LDA,n) + double precision, intent(out) :: C(n,n) + + double precision, allocatable :: A_inv(:,:) + allocate(A_inv(LDA,n)) + call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA) + + integer :: i,j,k + call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n) + deallocate(A_inv) +end + + +subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n) + implicit none + BEGIN_DOC + ! Apply the rotation found by find_rotation + END_DOC + integer, intent(in) :: m,n, LDA, LDB, LDR + double precision, intent(in) :: R(LDR,n) + double precision, intent(in) :: A(LDA,n) + double precision, intent(out) :: B(LDB,n) + call dgemm('N','N',m,n,n,1.d0,A,LDA,R,LDR,0.d0,B,LDB) +end + +subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n) + implicit none + BEGIN_DOC + ! Diagonalize matrix H + ! + ! H is untouched between input and ouptut + ! + ! eigevalues(i) = ith lowest eigenvalue of the H matrix + ! + ! eigvectors(i,j) = where i is the basis function and psi_j is the j th eigenvector + ! + END_DOC + integer, intent(in) :: n,nmax + double precision, intent(out) :: eigvectors(nmax,n) + double precision, intent(out) :: eigvalues(n) + double precision, intent(in) :: H(nmax,n) + double precision,allocatable :: eigenvalues(:) + double precision,allocatable :: work(:) + integer ,allocatable :: iwork(:) + double precision,allocatable :: A(:,:) + integer :: lwork, info, i,j,l,k, liwork + + allocate(A(nmax,n),eigenvalues(n)) + ! print*,'Diagonalization by jacobi' + ! print*,'n = ',n + + A=H + lwork = max(1000,2*n*n + 6*n+ 1) + liwork = max(5*n + 3,1000) + allocate (work(lwork),iwork(liwork)) + + lwork = -1 + liwork = -1 + call DSYEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & + iwork, liwork, info ) + if (info < 0) then + print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value' + stop 2 + endif + lwork = int( work( 1 ) ) + liwork = iwork(1) + deallocate (work,iwork) + + allocate (work(lwork),iwork(liwork)) + call DSYEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & + iwork, liwork, info ) + deallocate(work,iwork) + + if (info < 0) then + print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value' + stop 2 + else if( info > 0 ) then + write(*,*)'DSYEVD Failed' + stop 1 + end if + + eigvectors = 0.d0 + eigvalues = 0.d0 + do j = 1, n + eigvalues(j) = eigenvalues(j) + do i = 1, n + eigvectors(i,j) = A(i,j) + enddo + enddo + deallocate(A,eigenvalues) +end + +subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n) + implicit none + BEGIN_DOC + ! Diagonalize matrix H + ! + ! H is untouched between input and ouptut + ! + ! eigevalues(i) = ith lowest eigenvalue of the H matrix + ! + ! eigvectors(i,j) = where i is the basis function and psi_j is the j th eigenvector + ! + END_DOC + integer, intent(in) :: n,nmax + double precision, intent(out) :: eigvectors(nmax,n) + double precision, intent(out) :: eigvalues(n) + double precision, intent(in) :: H(nmax,n) + double precision,allocatable :: eigenvalues(:) + double precision,allocatable :: work(:) + double precision,allocatable :: A(:,:) + integer :: lwork, info, i,j,l,k, liwork + + allocate(A(nmax,n),eigenvalues(n)) + + A=H + lwork = 2*n*n + 6*n+ 1 + allocate (work(lwork)) + + lwork = -1 + call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & + info ) + if (info < 0) then + print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value' + stop 2 + endif + lwork = int( work( 1 ) ) + deallocate (work) + + allocate (work(lwork)) + call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & + info ) + deallocate(work) + + if (info < 0) then + print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value' + stop 2 + else if( info > 0 ) then + write(*,*)'DSYEV Failed : ', info + do i=1,n + do j=1,n + print *, H(i,j) + enddo + enddo + stop 1 + end if + + eigvectors = 0.d0 + eigvalues = 0.d0 + do j = 1, n + eigvalues(j) = eigenvalues(j) + do i = 1, n + eigvectors(i,j) = A(i,j) + enddo + enddo + deallocate(A,eigenvalues) +end + diff --git a/src/utils/map_functions.irp.f b/src/utils/map_functions.irp.f new file mode 100644 index 00000000..cd3b28a8 --- /dev/null +++ b/src/utils/map_functions.irp.f @@ -0,0 +1,129 @@ +subroutine map_save_to_disk(filename,map) + use map_module + use mmap_module + implicit none + character*(*), intent(in) :: filename + type(map_type), intent(inout) :: map + type(c_ptr) :: c_pointer(3) + integer :: fd(3) + integer*8 :: i,k + integer :: j + + integer*8 :: n_elements + n_elements = int(map % n_elements,8) + + + if (map % consolidated) then + stop 'map already consolidated' + endif + + call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .False., c_pointer(1)) + call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/)) + + call mmap(trim(filename)//'_consolidated_key', (/ n_elements /), cache_key_kind, fd(2), .False., c_pointer(2)) + call c_f_pointer(c_pointer(2),map % consolidated_key, (/ n_elements /)) + + call mmap(trim(filename)//'_consolidated_value', (/ n_elements /), integral_kind, fd(3), .False., c_pointer(3)) + call c_f_pointer(c_pointer(3),map % consolidated_value, (/ n_elements /)) + + if (.not.associated(map%consolidated_key)) then + stop 'cannot consolidate map : consolidated_key not associated' + endif + + if (.not.associated(map%consolidated_value)) then + stop 'cannot consolidate map : consolidated_value not associated' + endif + + if (.not.associated(map%consolidated_idx)) then + stop 'cannot consolidate map : consolidated_idx not associated' + endif + + call map_sort(map) + k = 1_8 + do i=0_8, map % map_size + map % consolidated_idx (i+1_8) = k + do j=1, map % map(i) % n_elements + map % consolidated_value(k) = map % map(i) % value(j) + map % consolidated_key (k) = map % map(i) % key(j) + k = k+1_8 + enddo + deallocate(map % map(i) % value) + deallocate(map % map(i) % key) + map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1_8) : k-1) + map % map(i) % key => map % consolidated_key ( map % consolidated_idx (i+1_8) : k-1) + enddo + map % consolidated_idx (map % map_size + 2_8) = k + map % consolidated = .True. + + print *, 'Writing data to disk...' + call msync ( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1)) + call msync ( (/ n_elements /), cache_key_kind, fd(2), c_pointer(2)) + call msync ( (/ n_elements /), integral_kind , fd(3), c_pointer(3)) + print *, 'Done' + +end + +subroutine map_load_from_disk(filename,map) + use map_module + use mmap_module + implicit none + character*(*), intent(in) :: filename + type(map_type), intent(inout) :: map + double precision :: x + type(c_ptr) :: c_pointer(3) + integer :: fd(3) + integer*8 :: i,k,l + integer*4 :: j,n_elements + integer(cache_key_kind), pointer :: key_p(:) + real(integral_kind), pointer :: value_p(:) + + if (map % consolidated) then + stop 'map already consolidated' + endif + + call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1)) + call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size + 2_8/)) + + map% n_elements = map % consolidated_idx (map % map_size+2_8)-1_8 + + call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2)) + call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /)) + + call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3)) + call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /)) + + l = 0_8 + k = 1_8 + x = 0.d0 + do i=0_8, map % map_size + deallocate(map % map(i) % value) + deallocate(map % map(i) % key) + k = map % consolidated_idx (i+2_8) + l = map % consolidated_idx (i+1_8) + n_elements = int(k - l, 4) + key_p => map % consolidated_key (l:l+n_elements-1) + value_p => map % consolidated_value ( l:l+n_elements-1 ) + map % map(i) % key => key_p + map % map(i) % value => value_p + map % map(i) % sorted = .True. + map % map(i) % map_size = n_elements + map % map(i) % n_elements = n_elements + ! Load memory from disk + do j=1,n_elements + x = x + value_p(j) + l = iand(l,int(key_p(j),8)) + if (value_p(j) > 1.e30) then + stop 'Error in integrals file' + endif + if (key_p(j) < 0) then + stop 'Error in integrals file' + endif + enddo + enddo + map % sorted = x>0 .or. l == 0_8 + map % n_elements = k-1_8 + map % sorted = map % sorted .or. .True. + map % consolidated = .True. + +end + diff --git a/src/utils/map_module.f90 b/src/utils/map_module.f90 new file mode 100644 index 00000000..98e73470 --- /dev/null +++ b/src/utils/map_module.f90 @@ -0,0 +1,902 @@ +module map_module + +! A map is an array of maps (cache_maps) +! A cache map is an array of keys and values sorted by keys +! A cache map has its own OpenMP lock +! To access a (key,value) pair in the map, the +! index of the cache_map in the map array is obtained +! by removing the first 15 bits of the key. +! The key in the cache_map is composed of the first +! 15 bits of the key. Therefore, it can be stored +! as integer*2 and is found by applying the map_mask +! to the initial key. The element are found in the +! cache_map using a binary search +! +! When using the map_update subroutine to build the map, +! the map_merge subroutine +! should be called before getting data from the map. + + use omp_lib + + integer, parameter :: integral_kind = 8 + + integer, parameter :: cache_key_kind = 2 + integer, parameter :: cache_map_size_kind = 4 + + integer, parameter :: key_kind = 8 + integer, parameter :: map_size_kind = 8 + + integer, parameter :: map_shift = 15 + integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 + + type cache_map_type + real(integral_kind), pointer :: value(:) + integer(cache_key_kind), pointer :: key(:) + logical :: sorted + integer(cache_map_size_kind) :: map_size + integer(cache_map_size_kind) :: n_elements + integer(omp_lock_kind) :: lock + end type cache_map_type + + type map_type + type(cache_map_type), allocatable :: map(:) + real(integral_kind), pointer :: consolidated_value(:) + integer(cache_key_kind), pointer :: consolidated_key(:) + integer*8, pointer :: consolidated_idx(:) + logical :: sorted + logical :: consolidated + integer(map_size_kind) :: map_size + integer(map_size_kind) :: n_elements + integer(omp_lock_kind) :: lock + end type map_type + +end module map_module + + +double precision function map_mb(map) + use map_module + use omp_lib + implicit none + type (map_type), intent(in) :: map + integer(map_size_kind) :: i + + map_mb = dble(8+map_size_kind+map_size_kind+omp_lock_kind+4) + do i=0,map%map_size + map_mb = map_mb + dble(map%map(i)%map_size*(cache_key_kind+integral_kind) +& + 8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind) + enddo + map_mb = map_mb / (1024.d0*1024.d0) +end + +subroutine cache_map_init(map,sze) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + integer(cache_map_size_kind) :: sze + call omp_set_lock(map%lock) + map%n_elements = 0_8 + map%map_size = 0_8 + map%sorted = .True. + NULLIFY(map%value, map%key) + call cache_map_reallocate(map,sze) + call omp_unset_lock(map%lock) +end + +subroutine map_init(map,keymax) + use map_module + implicit none + integer*8, intent(in) :: keymax + type (map_type), intent(inout) :: map + integer(map_size_kind) :: i + integer(cache_map_size_kind) :: sze + integer :: err + + call omp_init_lock(map%lock) + call omp_set_lock(map%lock) + + map%n_elements = 0_8 + map%map_size = shiftr(keymax,map_shift) + map%consolidated = .False. + + allocate(map%map(0_8:map%map_size),stat=err) + if (err /= 0) then + print *, 'Unable to allocate map' + stop 5 + endif + sze = 2 + do i=0_8,map%map_size + call omp_init_lock(map%map(i)%lock) + enddo + !$OMP PARALLEL DEFAULT(NONE) SHARED(map,sze) PRIVATE(i) + !$OMP DO SCHEDULE(STATIC,512) + do i=0_8,map%map_size + call cache_map_init(map%map(i),sze) + enddo + !$OMP ENDDO + !$OMP END PARALLEL + map%sorted = .True. + + call omp_unset_lock(map%lock) + +end + +subroutine cache_map_reallocate(map,sze) + use map_module + implicit none + integer(cache_map_size_kind), intent(in) :: sze + type (cache_map_type), intent(inout) :: map + + integer(cache_key_kind), pointer :: key_new(:) + real(integral_kind), pointer :: value_new(:) + integer(map_size_kind) :: i + integer :: err + !DIR$ ATTRIBUTES ALIGN : 64 :: key_new, value_new + + if (sze < map%n_elements) then + print *, 'Unable to resize map : map too large' + stop 3 + endif + + ! Resize keys + allocate( key_new(sze), stat=err ) + if (err /= 0) then + print *, 'Unable to allocate map', sze + stop 1 + endif + if (associated(map%key)) then + do i=1_8,min(size(map%key),map%n_elements) + key_new(i) = map%key(i) + enddo + deallocate(map%key) + endif + + ! Resize values + allocate( value_new(sze), stat=err ) + if (err /= 0) then + print *, 'Unable to allocate map', sze + stop 2 + endif + if (associated(map%value)) then + do i=1_8,min(size(map%key),map%n_elements) + value_new(i) = map%value(i) + enddo + deallocate(map%value) + endif + + ! Set new pointers + map%key => key_new + map%value => value_new + map%map_size = sze + +end + + +subroutine cache_map_deinit(map) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + + integer :: err + + if (associated( map % value )) then + deallocate( map % value, stat=err ) + if (err /= 0) then + print *, 'Unable to deallocate map' + stop 2 + endif + NULLIFY(map%value) + endif + + if (associated( map % key )) then + deallocate( map % key, stat=err ) + if (err /= 0) then + print *, 'Unable to deallocate map' + stop 4 + endif + NULLIFY(map%key) + endif + + map%n_elements = 0_8 + map%map_size = 0_8 + call omp_destroy_lock(map%lock) +end + +subroutine map_deinit(map) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer :: err + integer(map_size_kind) :: i + + if (allocated( map % map )) then + do i=0_8, map%map_size + call cache_map_deinit(map%map(i)) + enddo + deallocate( map % map, stat=err ) + if (err /= 0) then + print *, 'Unable to deallocate map' + stop 6 + endif + endif + + map%n_elements = 0_8 + map%map_size = 0_8 + call omp_destroy_lock(map%lock) +end + +subroutine cache_map_sort(map) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + integer(cache_map_size_kind), allocatable :: iorder(:) + integer(cache_map_size_kind) :: i + !DIR$ ATTRIBUTES ALIGN : 64 :: iorder + + if (.not.map%sorted) then + allocate(iorder(map%n_elements)) + do i=1,map%n_elements + iorder(i) = i + enddo + if (cache_key_kind == 2) then + call i2radix_sort(map%key,iorder,map%n_elements,-1) + else if (cache_key_kind == 4) then + call iradix_sort(map%key,iorder,map%n_elements,-1) + else if (cache_key_kind == 8) then + call i8radix_sort(map%key,iorder,map%n_elements,-1) + endif + if (integral_kind == 4) then + call set_order(map%value,iorder,map%n_elements) + else if (integral_kind == 8) then + call dset_order(map%value,iorder,map%n_elements) + endif + deallocate(iorder) + map%sorted = .True. + endif + +end + +subroutine map_sort(map) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer(map_size_kind) :: i + + if (.not.map%sorted) then + !$OMP PARALLEL DO SCHEDULE(static,1024) DEFAULT(SHARED) PRIVATE(i) + do i=0_8,map%map_size + call omp_set_lock(map%map(i)%lock) + call cache_map_sort(map%map(i)) + call omp_unset_lock(map%map(i)%lock) + enddo + !$OMP END PARALLEL DO + map%sorted = .True. + endif + +end + +subroutine cache_map_merge(map) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + integer(cache_key_kind) :: prev_key + integer(cache_map_size_kind) :: i, j + + call cache_map_sort(map) + prev_key = -1_8 + j=0 + do i=1,map%n_elements + if (map%key(i) /= prev_key) then + j = j+1 + map%value(j) = map%value(i) + map%key(j) = map%key(i) + prev_key = map%key(i) + else + map%value(j) = map%value(j)+map%value(i) + endif + enddo + map%n_elements = j + +end + +subroutine cache_map_unique(map) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + integer(cache_key_kind) :: prev_key + integer(cache_map_size_kind) :: i, j + + call cache_map_sort(map) + prev_key = -1_8 + j=0 + do i=1,map%n_elements + if (map%key(i) /= prev_key) then + j = j+1 + map%value(j) = map%value(i) + map%key(j) = map%key(i) + prev_key = map%key(i) + endif + enddo + map%n_elements = j + +end + +subroutine cache_map_shrink(map,thr) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + real(integral_kind) , intent(in) :: thr + integer(cache_map_size_kind) :: i,j + + j=0 + do i=1,map%n_elements + if (abs(map%value(i)) > thr) then + j = j+1 + map%value(j) = map%value(i) + map%key(j) = map%key(i) + endif + enddo + map%n_elements = j + +end + +subroutine map_unique(map) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer(map_size_kind) :: i + integer(map_size_kind) :: icount + + icount = 0_8 + !$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)& + !$OMP REDUCTION(+:icount) + do i=0_8,map%map_size + call omp_set_lock(map%map(i)%lock) + call cache_map_unique(map%map(i)) + call omp_unset_lock(map%map(i)%lock) + icount = icount + map%map(i)%n_elements + enddo + !$OMP END PARALLEL DO + map%n_elements = icount + +end + +subroutine map_merge(map) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer(map_size_kind) :: i + integer(map_size_kind) :: icount + + icount = 0_8 + !$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)& + !$OMP REDUCTION(+:icount) + do i=0_8,map%map_size + call omp_set_lock(map%map(i)%lock) + call cache_map_merge(map%map(i)) + call omp_unset_lock(map%map(i)%lock) + icount = icount + map%map(i)%n_elements + enddo + !$OMP END PARALLEL DO + map%n_elements = icount + +end + +subroutine map_shrink(map,thr) + use map_module + implicit none + type (map_type), intent(inout) :: map + real(integral_kind), intent(in) :: thr + integer(map_size_kind) :: i + integer(map_size_kind) :: icount + + icount = 0_8 + !$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)& + !$OMP REDUCTION(+:icount) + do i=0_8,map%map_size + call omp_set_lock(map%map(i)%lock) + call cache_map_shrink(map%map(i),thr) + call omp_unset_lock(map%map(i)%lock) + icount = icount + map%map(i)%n_elements + enddo + !$OMP END PARALLEL DO + map%n_elements = icount + +end + +subroutine map_update(map, key, value, sze, thr) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer, intent(in) :: sze + integer(key_kind), intent(inout) :: key(sze) + real(integral_kind), intent(inout) :: value(sze) + real(integral_kind), intent(in) :: thr + + integer :: i + integer(map_size_kind) :: idx_cache, idx_cache_new + integer(cache_map_size_kind) :: idx + integer :: sze2 + integer(cache_key_kind) :: cache_key + integer(map_size_kind) :: n_elements_temp + type (cache_map_type) :: local_map + logical :: map_sorted + + sze2 = sze + map_sorted = .True. + + n_elements_temp = 0_8 + n_elements_temp = n_elements_temp + 1_8 + do while (sze2>0) + i=1 + do while (i<=sze) + if (key(i) /= 0_8) then + idx_cache = shiftr(key(i),map_shift) + if (omp_test_lock(map%map(idx_cache)%lock)) then + local_map%key => map%map(idx_cache)%key + local_map%value => map%map(idx_cache)%value + local_map%sorted = map%map(idx_cache)%sorted + local_map%map_size = map%map(idx_cache)%map_size + local_map%n_elements = map%map(idx_cache)%n_elements + do + !DIR$ FORCEINLINE + call search_key_big_interval(key(i),local_map%key, local_map%n_elements, idx, 1, local_map%n_elements) + if (idx > 0_8) then + local_map%value(idx) = local_map%value(idx) + value(i) + else + ! Assert that the map has a proper size + if (local_map%n_elements == local_map%map_size) then + call cache_map_merge(local_map) + call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements) + call cache_map_shrink(local_map,thr) + endif + cache_key = int(iand(key(i),map_mask),2) + local_map%n_elements = local_map%n_elements + 1 + local_map%value(local_map%n_elements) = value(i) + local_map%key(local_map%n_elements) = cache_key + local_map%sorted = .False. + n_elements_temp = n_elements_temp + 1_8 + endif ! idx > 0 + key(i) = 0_8 + i = i+1 + sze2 = sze2-1 + if (i>sze) then + i=1 + endif + if ( (shiftr(key(i),map_shift) /= idx_cache).or.(key(i)==0_8)) then + exit + endif + enddo + map%map(idx_cache)%key => local_map%key + map%map(idx_cache)%value => local_map%value + map%map(idx_cache)%sorted = local_map%sorted + map%map(idx_cache)%n_elements = local_map%n_elements + map%map(idx_cache)%map_size = local_map%map_size + map_sorted = map_sorted .and. local_map%sorted + call omp_unset_lock(map%map(idx_cache)%lock) + endif ! omp_test_lock + else + i=i+1 + endif ! key = 0 + enddo ! i +enddo ! sze2 > 0 +call omp_set_lock(map%lock) +map%n_elements = map%n_elements + n_elements_temp +map%sorted = map%sorted .and. map_sorted +call omp_unset_lock(map%lock) + +end + +subroutine map_append(map, key, value, sze) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer, intent(in) :: sze + integer(key_kind), intent(inout) :: key(sze) + real(integral_kind), intent(inout) :: value(sze) + + integer :: i + integer(cache_map_size_kind) :: n_elements + integer(map_size_kind) :: idx_cache + integer(cache_key_kind) :: cache_key + + do i=1,sze + idx_cache = shiftr(key(i),map_shift) + call omp_set_lock(map%map(idx_cache)%lock) + n_elements = map%map(idx_cache)%n_elements + 1 + ! Assert that the map has a proper size + if (n_elements == map%map(idx_cache)%map_size) then + call cache_map_reallocate(map%map(idx_cache), n_elements+ shiftr(n_elements,1)) + endif + cache_key = int(iand(key(i),map_mask),2) + map%map(idx_cache)%value(n_elements) = value(i) + map%map(idx_cache)%key(n_elements) = cache_key + map%map(idx_cache)%n_elements = n_elements + if (map%map(idx_cache)%sorted.and.n_elements > 1) then + map%map(idx_cache)%sorted = (map%map(idx_cache)%key(n_elements-1) <= cache_key) + map%sorted = map%sorted .and. map%map(idx_cache)%sorted + endif + call omp_unset_lock(map%map(idx_cache)%lock) + enddo + call omp_set_lock(map%lock) + map%n_elements = map%n_elements + sze + call omp_unset_lock(map%lock) + +end + +subroutine map_get(map, key, value) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer(key_kind), intent(in) :: key + real(integral_kind), intent(out) :: value + integer(map_size_kind) :: idx_cache + integer(cache_map_size_kind) :: idx + + ! index in tha pointers array + idx_cache = shiftr(key,map_shift) + !DIR$ FORCEINLINE + call cache_map_get_interval(map%map(idx_cache), key, value, 1, map%map(idx_cache)%n_elements,idx) +end + +subroutine cache_map_get_interval(map, key, value, ibegin, iend, idx) + use map_module + implicit none + type (cache_map_type), intent(inout) :: map + integer(key_kind), intent(in) :: key + integer(cache_map_size_kind), intent(in) :: ibegin, iend + real(integral_kind), intent(out) :: value + integer(cache_map_size_kind), intent(inout) :: idx + double precision, pointer :: v(:) + integer :: i + + call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend) + if (idx > 0) then + value = map%value(idx) + else + value = 0._integral_kind + endif +! call search_key_value_big_interval(key, value, map%key, map%value, map%n_elements, idx, ibegin, iend) +end + + +subroutine map_get_many(map, key, value, sze) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer, intent(in) :: sze + integer(key_kind), intent(in) :: key(sze) + real(integral_kind), intent(out) :: value(sze) + integer :: i + integer(map_size_kind) :: idx_cache + integer(cache_map_size_kind) :: ibegin, iend + integer(cache_map_size_kind), allocatable :: idx(:) + !DIR$ ATTRIBUTES ALIGN : 64 :: idx + + allocate(idx(sze)) + do i=1,sze + idx_cache = shiftr(key(i),map_shift) + iend = map%map(idx_cache)%n_elements + !DIR$ FORCEINLINE + call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend) + enddo + do i=1,sze + idx_cache = shiftr(key(i),map_shift) + if (idx(i) > 0) then + value(i) = map%map(idx_cache)%value(idx(i)) + else + value(i) = 0. + endif + enddo + deallocate(idx) +end + +subroutine map_exists_many(map, key, sze) + use map_module + implicit none + type (map_type), intent(inout) :: map + integer, intent(in) :: sze + integer(key_kind), intent(inout) :: key(sze) + integer :: i + integer(map_size_kind) :: idx_cache, idx_cache_prev + integer(cache_map_size_kind) :: ibegin, iend + integer(cache_map_size_kind), allocatable :: idx(:) + !DIR$ ATTRIBUTES ALIGN : 64 :: idx + + idx_cache_prev = -1_map_size_kind + allocate(idx(sze)) + do i=1,sze + idx_cache = shiftr(key(i),map_shift) + iend = map%map(idx_cache)%n_elements + if (idx_cache == idx_cache_prev) then + if ((idx(i-1) > 0_cache_map_size_kind).and.(idx(i-1) < iend)) then + if ((key(i) == key(i-1)+1).and.(map%map(idx_cache)%key(idx(i-1))+1) == key(i)) then + idx(i) = idx(i-1)+1 + cycle + endif + endif + endif + !DIR$ FORCEINLINE + call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend) + idx_cache_prev = idx_cache + enddo + do i=1,sze + idx_cache = shiftr(key(i),map_shift) + if (idx(i) <= 0) then + key(i) = 0_key_kind + endif + enddo + deallocate(idx) +end + +subroutine search_key_big(key,X,sze,idx) + use map_module + implicit none + integer(cache_map_size_kind), intent(in) :: sze + integer(key_kind) , intent(in) :: key + integer(cache_key_kind) , intent(in) :: X(sze) + integer(cache_map_size_kind), intent(out) :: idx + + call search_key_big_interval(key,X,sze,idx,1,sze) +end + + +subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in) + use map_module + implicit none + integer(cache_map_size_kind), intent(in) :: sze + integer(key_kind) , intent(in) :: key + integer(cache_key_kind) , intent(in) :: X(sze) + integer(cache_map_size_kind), intent(in) :: ibegin_in, iend_in + integer(cache_map_size_kind), intent(out) :: idx + + integer(cache_map_size_kind) :: istep, ibegin, iend, i + integer(cache_key_kind) :: cache_key + + if (sze /= 0) then + continue + else + idx = -1 + return + endif + cache_key = int(iand(key,map_mask),2) + ibegin = min(ibegin_in,sze) + iend = min(iend_in,sze) + if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then + + istep = shiftr(iend-ibegin,1) + idx = ibegin + istep + do while (istep > 4) + idx = ibegin + istep + ! TODO : Cache misses + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + idx = ibegin + istep + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + cycle + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + cycle + else + return + endif + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + idx = idx + istep + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + cycle + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + cycle + else + return + endif + else + return + endif + enddo + idx = ibegin + if (min(iend_in,sze) > ibegin+4) then + iend = ibegin+4 + !DIR$ LOOP COUNT MAX(4) + do while (cache_key > X(idx)) + idx = idx+1 + end do + else + !DIR$ LOOP COUNT MAX(4) + do while (cache_key > X(idx)) + idx = idx+1 + if (idx == iend) then + exit + endif + end do + endif + if (cache_key /= X(idx)) then + idx = 1-idx + endif + return + + else + + if (cache_key < X(ibegin)) then + idx = -ibegin + return + endif + if (cache_key > X(iend)) then + idx = -iend + return + endif + if (cache_key == X(ibegin)) then + idx = ibegin + return + endif + if (cache_key == X(iend)) then + idx = iend + return + endif + endif + +end + +subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in) + use map_module + implicit none + integer(cache_map_size_kind), intent(in) :: sze + integer(key_kind) , intent(in) :: key + real(integral_kind) , intent(out) :: value + integer(cache_key_kind) , intent(in) :: X(sze) + real(integral_kind) , intent(in) :: Y(sze) + integer(cache_map_size_kind), intent(in) :: ibegin_in, iend_in + integer(cache_map_size_kind), intent(out) :: idx + + integer(cache_map_size_kind) :: istep, ibegin, iend, i + integer(cache_key_kind) :: cache_key + + if (sze /= 0) then + continue + else + idx = -1 + value = 0.d0 + return + endif + cache_key = int(iand(key,map_mask),2) + ibegin = min(ibegin_in,sze) + iend = min(iend_in,sze) + if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then + + istep = shiftr(iend+ibegin,1) + idx = ibegin + istep + do while (istep > 4) + idx = ibegin + istep + ! TODO : Cache misses + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + idx = ibegin + istep + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + cycle + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + cycle + else + value = Y(idx) + return + endif + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + idx = idx + istep + if (cache_key < X(idx)) then + iend = idx + istep = shiftr(idx-ibegin,1) + cycle + else if (cache_key > X(idx)) then + ibegin = idx + istep = shiftr(iend-idx,1) + cycle + else + value = Y(idx) + return + endif + else + value = Y(idx) + return + endif + enddo + idx = ibegin + if (min(iend_in,sze) > ibegin+4) then + iend = ibegin+4 + !DIR$ LOOP COUNT MAX(4) + do while (cache_key > X(idx)) + idx = idx+1 + end do + else + !DIR$ LOOP COUNT MAX(4) + do while (cache_key > X(idx)) + idx = idx+1 + if (idx == iend) then + exit + endif + end do + endif + if (cache_key /= X(idx)) then + idx = 1-idx + value = 0.d0 + else + value = Y(idx) + endif + return + + else + + if (cache_key < X(ibegin)) then + idx = -ibegin + value = 0.d0 + return + endif + if (cache_key > X(iend)) then + idx = -iend + value = 0.d0 + return + endif + if (cache_key == X(ibegin)) then + idx = ibegin + value = Y(idx) + return + endif + if (cache_key == X(iend)) then + idx = iend + value = Y(idx) + return + endif + endif + +end + + +subroutine get_cache_map_n_elements_max(map,n_elements_max) + use map_module + implicit none + ! Returns the size of the largest cache_map + type (map_type), intent(in) :: map + integer(cache_map_size_kind), intent(out) :: n_elements_max + integer(map_size_kind) :: i + n_elements_max = 0_cache_map_size_kind + do i=0_8,map%map_size + n_elements_max = max(n_elements_max, map%map(i)%n_elements) + enddo +end + + + +subroutine get_cache_map(map,map_idx,keys,values,n_elements) + use map_module + implicit none + type (map_type), intent(in) :: map + integer(map_size_kind), intent(in) :: map_idx + integer(cache_map_size_kind), intent(inout) :: n_elements + integer(key_kind), intent(out) :: keys(n_elements) + double precision, intent(out) :: values(n_elements) + integer(cache_map_size_kind) :: i + integer(key_kind) :: shift + + shift = shiftl(map_idx,map_shift) + + n_elements = map%map(map_idx)%n_elements + do i=1,n_elements + keys(i) = map%map(map_idx)%key(i) + shift + values(i) = map%map(map_idx)%value(i) + enddo + +end + diff --git a/src/utils/memory.irp.f b/src/utils/memory.irp.f new file mode 100644 index 00000000..f9e4bb69 --- /dev/null +++ b/src/utils/memory.irp.f @@ -0,0 +1,116 @@ +BEGIN_PROVIDER [ integer, qp_max_mem ] + implicit none + BEGIN_DOC + ! Maximum memory in Gb + END_DOC + character*(128) :: env + + qp_max_mem = 2000 + call getenv('QP_MAXMEM',env) + if (trim(env) /= '') then + read(env,*) qp_max_mem + endif + call write_int(6,qp_max_mem,'Target maximum memory (GB)') + +END_PROVIDER + +subroutine resident_memory(value) + implicit none + BEGIN_DOC +! Returns the current used memory in gigabytes used by the current process. + END_DOC + integer :: iunit + integer, external :: getUnitAndOpen + character*(32) :: key + double precision, intent(out) :: value + + call omp_set_lock(file_lock) + value = 0.d0 + iunit = getUnitAndOpen('/proc/self/status','r') + do + read(iunit,*,err=10,end=20) key, value + if (trim(key) == 'VmRSS:') then + exit + endif + 10 continue + end do + 20 continue + close(iunit) + value = value / (1024.d0*1024.d0) + call omp_unset_lock(file_lock) +end function + +subroutine total_memory(value) + implicit none + BEGIN_DOC +! Returns the current used memory in gigabytes used by the current process. + END_DOC + integer :: iunit + integer, external :: getUnitAndOpen + character*(32) :: key + double precision, intent(out) :: value + + iunit = getUnitAndOpen('/proc/self/status','r') + do + read(iunit,*,err=10,end=20) key, value + if (trim(key) == 'VmSize:') then + exit + endif + 10 continue + end do + 20 continue + close(iunit) + value = value / (1024.d0*1024.d0) +end function + +double precision function memory_of_double(n) + implicit none + BEGIN_DOC +! Computes the memory required for n double precision elements in gigabytes. + END_DOC + integer, intent(in) :: n + double precision, parameter :: f = 8.d0 / (1024.d0*1024.d0*1024.d0) + memory_of_double = dble(n) * f +end function + +double precision function memory_of_int(n) + implicit none + BEGIN_DOC +! Computes the memory required for n double precision elements in gigabytes. + END_DOC + integer, intent(in) :: n + double precision, parameter :: f = 4.d0 / (1024.d0*1024.d0*1024.d0) + memory_of_int = dble(n) * f +end function + +subroutine check_mem(rss_in,routine) + implicit none + BEGIN_DOC +! Checks if n gigabytes can be allocated. If not, exit the run. + END_DOC + double precision, intent(in) :: rss_in + character*(*) :: routine + double precision :: rss + !$OMP CRITICAL + call resident_memory(rss) + rss += rss_in + if (int(rss)+1 > qp_max_mem) then + print *, 'Not enough memory: aborting in ', routine + stop -1 + endif + !$OMP END CRITICAL +end + +subroutine print_memory_usage() + implicit none + BEGIN_DOC +! Prints the memory usage in the output + END_DOC + double precision :: rss, mem + call resident_memory(rss) + call total_memory(mem) + + write(*,'(A,F14.6,A,F14.6,A)') & + '.. >>>>> [ RES MEM : ', rss , & + ' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..' +end diff --git a/src/utils/mmap.f90 b/src/utils/mmap.f90 new file mode 100644 index 00000000..49147283 --- /dev/null +++ b/src/utils/mmap.f90 @@ -0,0 +1,92 @@ +module mmap_module + + use iso_c_binding + + interface + + ! File descriptors + ! ---------------- + + type(c_ptr) function c_mmap_fortran(filename, length, fd, read_only) bind(c,name='mmap_fortran') + use iso_c_binding + character(c_char), intent(in) :: filename(*) + integer(c_size_t), intent(in), value :: length + integer(c_int), intent(out) :: fd + integer(c_int), intent(in), value :: read_only + end function + + subroutine c_munmap_fortran(length, fd, map) bind(c,name='munmap_fortran') + use iso_c_binding + integer(c_size_t), intent(in), value :: length + integer(c_int), intent(in), value :: fd + type(c_ptr), intent(in), value :: map + end subroutine + + subroutine c_msync_fortran(length, fd, map) bind(c,name='msync_fortran') + use iso_c_binding + integer(c_size_t), intent(in), value :: length + integer(c_int), intent(in), value :: fd + type(c_ptr), intent(in), value :: map + end subroutine + + end interface + + contains + + subroutine mmap(filename, shape, bytes, fd, read_only, map) + use iso_c_binding + implicit none + character*(*), intent(in) :: filename ! Name of the mapped file + integer*8, intent(in) :: shape(:) ! Shape of the array to map + integer, intent(in) :: bytes ! Number of bytes per element + logical, intent(in) :: read_only ! If true, mmap is read-only + integer, intent(out) :: fd ! File descriptor + type(c_ptr), intent(out) :: map ! C Pointer + + integer(c_size_t) :: length + integer(c_int) :: fd_ + + length = PRODUCT( shape(:) ) * bytes + if (read_only) then + map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 1) + else + map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 0) + endif + fd = fd_ + end subroutine + + subroutine munmap(shape, bytes, fd, map) + use iso_c_binding + implicit none + integer*8, intent(in) :: shape(:) ! Shape of the array to map + integer, intent(in) :: bytes ! Number of bytes per element + integer, intent(in) :: fd ! File descriptor + type(c_ptr), intent(in) :: map ! C pointer + + integer(c_size_t) :: length + integer(c_int) :: fd_ + + length = PRODUCT( shape(:) ) * bytes + fd_ = fd + call c_munmap_fortran( length, fd_, map) + end subroutine + + subroutine msync(shape, bytes, fd, map) + use iso_c_binding + implicit none + integer*8, intent(in) :: shape(:) ! Shape of the array to map + integer, intent(in) :: bytes ! Number of bytes per element + integer, intent(in) :: fd ! File descriptor + type(c_ptr), intent(in) :: map ! C pointer + + integer(c_size_t) :: length + integer(c_int) :: fd_ + + length = PRODUCT( shape(:) ) * bytes + fd_ = fd + call c_msync_fortran( length, fd_, map) + end subroutine + +end module mmap_module + + diff --git a/src/utils/need.irp.f b/src/utils/need.irp.f new file mode 100644 index 00000000..d3bedc30 --- /dev/null +++ b/src/utils/need.irp.f @@ -0,0 +1,205 @@ + + double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l) + implicit double precision(a-h,o-z) + dimension nA(3),nB(3) + dimension A(3),B(3) + gamtot=gamA+gamB + SABpartial=1.d0 + + u=gamA/gamtot*A(l)+gamB/gamtot*B(l) + arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2 + alpha=dexp(arg) + &/gamtot**((1.d0+dfloat(nA(l))+dfloat(nB(l)))/2.d0) + wA=dsqrt(gamtot)*(u-A(l)) + wB=dsqrt(gamtot)*(u-B(l)) + boundA=dsqrt(gamtot)*(zA-u) + boundB=dsqrt(gamtot)*(zB-u) + + accu=0.d0 + do n=0,nA(l) + do m=0,nB(l) + integ=nA(l)+nB(l)-n-m + accu=accu + & +wA**n*wB**m*binom(nA(l),n)*binom(nB(l),m) + & *(rinteg(integ,boundB)-rinteg(integ,boundA)) + enddo + enddo + SABpartial=SABpartial*accu*alpha + end + + double precision function rintgauss(n) + implicit double precision(a-h,o-z) + rintgauss=dsqrt(dacos(-1.d0)) + if(n.eq.0)return + if(n.eq.1)then + rintgauss=0.d0 + return + endif + if(iand(n,1).eq.1)then + rintgauss=0.d0 + return + endif + rintgauss=rintgauss/2.d0**(n/2) + rintgauss=rintgauss*ddfact2(n-1) + end + + double precision function rinteg(n,u) + implicit double precision(a-h,o-z) + include 'constants.include.F' + ichange=1 + factor=1.d0 + if(u.lt.0.d0)then + u=-u + factor=(-1.d0)**(n+1) + ichange=-1 + endif + if(iand(n,1).eq.0)then + rinteg=0.d0 + do l=0,n-2,2 + prod=b_coef(l,u) + do k=l+2,n-2,2 + prod=prod*a_coef(k) + enddo + rinteg=rinteg+prod + enddo + prod=dsqrt(pi)/2.d0*erf0(u) + do k=0,n-2,2 + prod=prod*a_coef(k) + enddo + rinteg=rinteg+prod + endif + + if(iand(n,1).eq.1)then + rinteg=0.d0 + do l=1,n-2,2 + prod=b_coef(l,u) + do k=l+2,n-2,2 + prod=prod*a_coef(k) + enddo + rinteg=rinteg+prod + enddo + prod=0.5d0*(1.d0-dexp(-u**2)) + do k=1,n-2,2 + prod=prod*a_coef(k) + enddo + rinteg=rinteg+prod + endif + + rinteg=rinteg*factor + + if(ichange.eq.-1)u=-u + + end + + double precision function erf0(x) + implicit double precision (a-h,o-z) + if(x.lt.0.d0)then + erf0=-gammp(0.5d0,x**2) + else + erf0=gammp(0.5d0,x**2) + endif + end + + + double precision function gammp(a,x) + implicit double precision (a-h,o-z) + if(x.lt.0..or.a.le.0.)stop 'error in gammp' + if(x.lt.a+1.)then + call gser(gammp,a,x,gln) + else + call gcf(gammcf,a,x,gln) + gammp=1.-gammcf + endif + return + end + + + subroutine gser(gamser,a,x,gln) + implicit double precision (a-h,o-z) + parameter (itmax=100,eps=3.e-7) + gln=gammln(a) + if(x.le.0.)then + if(x.lt.0.) stop 'error in gser' + gamser=0. + return + endif + ap=a + sum=1./a + del=sum + do 11 n=1,itmax + ap=ap+1. + del=del*x/ap + sum=sum+del + if(abs(del).lt.abs(sum)*eps)go to 1 +11 continue + stop 'a too large, itmax too small' +1 gamser=sum*exp(-x+a*log(x)-gln) + return + end + + subroutine gcf(gammcf,a,x,gln) + implicit double precision (a-h,o-z) + parameter (itmax=100,eps=3.e-7) + gln=gammln(a) + gold=0. + a0=1. + a1=x + b0=0. + b1=1. + fac=1. + do 11 n=1,itmax + an=float(n) + ana=an-a + a0=(a1+a0*ana)*fac + b0=(b1+b0*ana)*fac + anf=an*fac + a1=x*a0+anf*a1 + b1=x*b0+anf*b1 + if(a1.ne.0.)then + fac=1./a1 + g=b1*fac + if(abs((g-gold)/g).lt.eps)go to 1 + gold=g + endif +11 continue + stop 'a too large, itmax too small' +1 gammcf=exp(-x+a*log(x)-gln)*g + return + end + + double precision function ddfact2(n) + implicit double precision(a-h,o-z) + if(iand(n,1).eq.0)stop 'error in ddfact2' + ddfact2=1.d0 + do i=1,n,2 + ddfact2=ddfact2*dfloat(i) + enddo + end + + double precision function a_coef(n) + implicit double precision(a-h,o-z) + a_coef=dfloat(n+1)/2.d0 + end + + double precision function b_coef(n,u) + implicit double precision(a-h,o-z) + b_coef=-0.5d0*u**(n+1)*dexp(-u**2) + end + + double precision function gammln(xx) + implicit double precision (a-h,o-z) + real*8 cof(6),stp,half,one,fpf,x,tmp,ser + data cof,stp/76.18009173d0,-86.50532033d0,24.01409822d0, + * -1.231739516d0,.120858003d-2,-.536382d-5,2.50662827465d0/ + data half,one,fpf/0.5d0,1.0d0,5.5d0/ + x=xx-one + tmp=x+fpf + tmp=(x+half)*log(tmp)-tmp + ser=one + do 11 j=1,6 + x=x+one + ser=ser+cof(j)/x +11 continue + gammln=tmp+log(stp*ser) + return + end diff --git a/src/utils/one_e_integration.irp.f b/src/utils/one_e_integration.irp.f new file mode 100644 index 00000000..97eef89d --- /dev/null +++ b/src/utils/one_e_integration.irp.f @@ -0,0 +1,147 @@ +double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim) + implicit none + BEGIN_DOC + !.. math:: + ! + ! \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx + ! + END_DOC + include 'constants.include.F' + integer,intent(in) :: dim ! dimension maximum for the arrays representing the polynomials + double precision,intent(in) :: A_center,B_center ! center of the x1 functions + integer,intent(in) :: power_A, power_B ! power of the x1 functions + double precision :: P_new(0:max_dim),P_center,fact_p,p,alpha,beta + integer :: iorder_p + call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,& + beta,power_A,power_B,A_center,B_center,dim) + +! if(fact_p.lt.0.000001d0)then +! overlap_gaussian_x = 0.d0 +! return +! endif + + overlap_gaussian_x = 0.d0 + integer :: i + double precision :: F_integral + + do i = 0,iorder_p + overlap_gaussian_x += P_new(i) * F_integral(i,p) + enddo + + overlap_gaussian_x*= fact_p +end + + +subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,& + power_B,overlap_x,overlap_y,overlap_z,overlap,dim) + implicit none + BEGIN_DOC + !.. math:: + ! + ! S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\ + ! S = S_x S_y S_z + ! + END_DOC + include 'constants.include.F' + integer,intent(in) :: dim ! dimension maximum for the arrays representing the polynomials + double precision,intent(in) :: A_center(3),B_center(3) ! center of the x1 functions + double precision, intent(in) :: alpha,beta + integer,intent(in) :: power_A(3), power_B(3) ! power of the x1 functions + double precision, intent(out) :: overlap_x,overlap_y,overlap_z,overlap + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,p + double precision :: F_integral_tab(0:max_dim) + integer :: iorder_p(3) + + call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim) +! if(fact_p.lt.1d-20)then +! overlap_x = 0.d0 +! overlap_y = 0.d0 +! overlap_z = 0.d0 +! overlap = 0.d0 +! return +! endif + integer :: nmax + double precision :: F_integral + nmax = maxval(iorder_p) + do i = 0,nmax + F_integral_tab(i) = F_integral(i,p) + enddo + overlap_x = P_new(0,1) * F_integral_tab(0) + overlap_y = P_new(0,2) * F_integral_tab(0) + overlap_z = P_new(0,3) * F_integral_tab(0) + + integer :: i + do i = 1,iorder_p(1) + overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i) + enddo + call gaussian_product_x(alpha,A_center(1),beta,B_center(1),fact_p,p,P_center(1)) + overlap_x *= fact_p + + do i = 1,iorder_p(2) + overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i) + enddo + call gaussian_product_x(alpha,A_center(2),beta,B_center(2),fact_p,p,P_center(2)) + overlap_y *= fact_p + + do i = 1,iorder_p(3) + overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i) + enddo + call gaussian_product_x(alpha,A_center(3),beta,B_center(3),fact_p,p,P_center(3)) + overlap_z *= fact_p + + overlap = overlap_x * overlap_y * overlap_z + +end + + +subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) + implicit none + BEGIN_DOC + ! .. math :: + ! + ! \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx + ! + END_DOC + integer :: i,j,k,l + integer,intent(in) :: power_A,power_B + double precision, intent(in) :: lower_exp_val + double precision,intent(in) :: A_center, B_center,alpha,beta + double precision, intent(out) :: overlap_x,dx + integer, intent(in) :: nx + double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho + double precision :: P_center + if(power_A.lt.0.or.power_B.lt.0)then + overlap_x = 0.d0 + dx = 0.d0 + return + endif + p = alpha + beta + p_inv= 1.d0/p + rho = alpha * beta * p_inv + dist = (A_center - B_center)*(A_center - B_center) + P_center = (alpha * A_center + beta * B_center) * p_inv + if(rho*dist.gt.80.d0)then + overlap_x= 0.d0 + return + endif + factor = dexp(-rho * dist) + + double precision :: tmp + + tmp = dsqrt(lower_exp_val/p) + x_min = P_center - tmp + x_max = P_center + tmp + domain = x_max-x_min + dx = domain/dble(nx) + overlap_x = 0.d0 + x = x_min + do i = 1, nx + x += dx + overlap_x += abs((x-A_center)**power_A * (x-B_center)**power_B) * dexp(-p * (x-P_center)*(x-P_center)) + enddo + + overlap_x = factor * dx * overlap_x +end + + + diff --git a/src/utils/sort.irp.f b/src/utils/sort.irp.f new file mode 100644 index 00000000..ed9932c9 --- /dev/null +++ b/src/utils/sort.irp.f @@ -0,0 +1,646 @@ +BEGIN_TEMPLATE + subroutine insertion_$Xsort (x,iorder,isize) + implicit none + BEGIN_DOC + ! Sort array x(isize) using the insertion sort algorithm. + ! iorder in input should be (1,2,3,...,isize), and in output + ! contains the new order of the elements. + END_DOC + integer,intent(in) :: isize + $type,intent(inout) :: x(isize) + integer,intent(inout) :: iorder(isize) + $type :: xtmp + integer :: i, i0, j, jmax + + do i=2,isize + xtmp = x(i) + i0 = iorder(i) + j=i-1 + do while (j>0) + if ((x(j) <= xtmp)) exit + x(j+1) = x(j) + iorder(j+1) = iorder(j) + j=j-1 + enddo + x(j+1) = xtmp + iorder(j+1) = i0 + enddo + end subroutine insertion_$Xsort + + subroutine quick_$Xsort(x, iorder, isize) + implicit none + BEGIN_DOC + ! Sort array x(isize) using the quicksort algorithm. + ! iorder in input should be (1,2,3,...,isize), and in output + ! contains the new order of the elements. + END_DOC + integer,intent(in) :: isize + $type,intent(inout) :: x(isize) + integer,intent(inout) :: iorder(isize) + integer, external :: omp_get_num_threads + if (omp_get_num_threads() == 1) then + !$OMP PARALLEL DEFAULT(SHARED) + !$OMP SINGLE + call rec_$X_quicksort(x,iorder,isize,1,isize,nproc) + !$OMP END SINGLE + !$OMP END PARALLEL + else + call rec_$X_quicksort(x,iorder,isize,1,isize,nproc) + endif + end + + recursive subroutine rec_$X_quicksort(x, iorder, isize, first, last, level) + implicit none + integer, intent(in) :: isize, first, last, level + integer,intent(inout) :: iorder(isize) + $type, intent(inout) :: x(isize) + $type :: c, tmp + integer :: itmp + integer :: i, j + + c = x( shiftr(first+last,1) ) + i = first + j = last + do + do while (x(i) < c) + i=i+1 + end do + do while (c < x(j)) + j=j-1 + end do + if (i >= j) exit + tmp = x(i) + x(i) = x(j) + x(j) = tmp + itmp = iorder(i) + iorder(i) = iorder(j) + iorder(j) = itmp + i=i+1 + j=j-1 + enddo + if ( ((i-first <= 10000).and.(last-j <= 10000)).or.(level<=0) ) then + if (first < i-1) then + call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2) + endif + if (j+1 < last) then + call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2) + endif + else + if (first < i-1) then + !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,first,i,level) + call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2) + !$OMP END TASK + endif + if (j+1 < last) then + !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,last,j,level) + call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2) + !$OMP END TASK + endif + !$OMP TASKWAIT + endif + end + + subroutine heap_$Xsort(x,iorder,isize) + implicit none + BEGIN_DOC + ! Sort array x(isize) using the heap sort algorithm. + ! iorder in input should be (1,2,3,...,isize), and in output + ! contains the new order of the elements. + END_DOC + integer,intent(in) :: isize + $type,intent(inout) :: x(isize) + integer,intent(inout) :: iorder(isize) + + integer :: i, k, j, l, i0 + $type :: xtemp + + l = isize/2+1 + k = isize + do while (.True.) + if (l>1) then + l=l-1 + xtemp = x(l) + i0 = iorder(l) + else + xtemp = x(k) + i0 = iorder(k) + x(k) = x(1) + iorder(k) = iorder(1) + k = k-1 + if (k == 1) then + x(1) = xtemp + iorder(1) = i0 + exit + endif + endif + i=l + j = shiftl(l,1) + do while (j1) then + l=l-1 + xtemp = x(l) + i0 = iorder(l) + else + xtemp = x(k) + i0 = iorder(k) + x(k) = x(1) + iorder(k) = iorder(1) + k = k-1 + if (k == 1) then + x(1) = xtemp + iorder(1) = i0 + exit + endif + endif + i=l + j = shiftl(l,1) + do while (j0_8) + if (x(j)<=xtmp) exit + x(j+1_8) = x(j) + iorder(j+1_8) = iorder(j) + j = j-1_8 + enddo + x(j+1_8) = xtmp + iorder(j+1_8) = i0 + enddo + + end subroutine insertion_$Xsort_big + + subroutine $Xset_order_big(x,iorder,isize) + implicit none + BEGIN_DOC + ! array A has already been sorted, and iorder has contains the new order of + ! elements of A. This subroutine changes the order of x to match the new order of A. + ! This is a version for very large arrays where the indices need + ! to be in integer*8 format + END_DOC + integer*8 :: isize + $type :: x(*) + $type, allocatable :: xtmp(:) + integer*8 :: iorder(*) + integer*8 :: i + allocate(xtmp(isize)) + do i=1_8,isize + xtmp(i) = x(iorder(i)) + enddo + + do i=1_8,isize + x(i) = xtmp(i) + enddo + deallocate(xtmp) + end + +SUBST [ X, type ] + ; real ;; + d ; double precision ;; + i ; integer ;; + i8; integer*8 ;; + i2; integer*2 ;; +END_TEMPLATE + +BEGIN_TEMPLATE + + recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix) + implicit none + BEGIN_DOC + ! Sort integer array x(isize) using the radix sort algorithm. + ! iorder in input should be (1,2,3,...,isize), and in output + ! contains the new order of the elements. + ! iradix should be -1 in input. + END_DOC + integer*$int_type, intent(in) :: isize + integer*$int_type, intent(inout) :: iorder(isize) + integer*$type, intent(inout) :: x(isize) + integer, intent(in) :: iradix + integer :: iradix_new + integer*$type, allocatable :: x2(:), x1(:) + integer*$type :: i4 ! data type + integer*$int_type, allocatable :: iorder1(:),iorder2(:) + integer*$int_type :: i0, i1, i2, i3, i ! index type + integer*$type :: mask + integer :: err + !DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1 + + if (isize < 2) then + return + endif + + if (iradix == -1) then ! Sort Positive and negative + + allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to allocate arrays' + stop + endif + + i1=1_$int_type + i2=1_$int_type + do i=1_$int_type,isize + if (x(i) < 0_$type) then + iorder1(i1) = iorder(i) + x1(i1) = -x(i) + i1 = i1+1_$int_type + else + iorder2(i2) = iorder(i) + x2(i2) = x(i) + i2 = i2+1_$int_type + endif + enddo + i1=i1-1_$int_type + i2=i2-1_$int_type + + do i=1_$int_type,i2 + iorder(i1+i) = iorder2(i) + x(i1+i) = x2(i) + enddo + deallocate(x2,iorder2,stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to deallocate arrays x2, iorder2' + stop + endif + + + if (i1 > 1_$int_type) then + call $Xradix_sort$big(x1,iorder1,i1,-2) + do i=1_$int_type,i1 + x(i) = -x1(1_$int_type+i1-i) + iorder(i) = iorder1(1_$int_type+i1-i) + enddo + endif + + if (i2>1_$int_type) then + call $Xradix_sort$big(x(i1+1_$int_type),iorder(i1+1_$int_type),i2,-2) + endif + + deallocate(x1,iorder1,stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to deallocate arrays x1, iorder1' + stop + endif + return + + else if (iradix == -2) then ! Positive + + ! Find most significant bit + + i0 = 0_$int_type + i4 = maxval(x) + + iradix_new = max($integer_size-1-leadz(i4),1) + mask = ibset(0_$type,iradix_new) + + allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to allocate arrays' + stop + endif + + i1=1_$int_type + i2=1_$int_type + + do i=1_$int_type,isize + if (iand(mask,x(i)) == 0_$type) then + iorder1(i1) = iorder(i) + x1(i1) = x(i) + i1 = i1+1_$int_type + else + iorder2(i2) = iorder(i) + x2(i2) = x(i) + i2 = i2+1_$int_type + endif + enddo + i1=i1-1_$int_type + i2=i2-1_$int_type + + do i=1_$int_type,i1 + iorder(i0+i) = iorder1(i) + x(i0+i) = x1(i) + enddo + i0 = i0+i1 + i3 = i0 + deallocate(x1,iorder1,stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to deallocate arrays x1, iorder1' + stop + endif + + + do i=1_$int_type,i2 + iorder(i0+i) = iorder2(i) + x(i0+i) = x2(i) + enddo + i0 = i0+i2 + deallocate(x2,iorder2,stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to deallocate arrays x2, iorder2' + stop + endif + + +! !$OMP PARALLEL DEFAULT(SHARED) if (isize > 1000000) +! !$OMP SINGLE + if (i3>1_$int_type) then +! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(i3 > 1000000) + call $Xradix_sort$big(x,iorder,i3,iradix_new-1) +! !$OMP END TASK + endif + + if (isize-i3>1_$int_type) then +! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(isize-i3 > 1000000) + call $Xradix_sort$big(x(i3+1_$int_type),iorder(i3+1_$int_type),isize-i3,iradix_new-1) +! !$OMP END TASK + endif + +! !$OMP TASKWAIT +! !$OMP END SINGLE +! !$OMP END PARALLEL + + return + endif + + ASSERT (iradix >= 0) + + if (isize < 48) then + call insertion_$Xsort$big(x,iorder,isize) + return + endif + + + allocate(x2(isize),iorder2(isize),stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to allocate arrays x1, iorder1' + stop + endif + + + mask = ibset(0_$type,iradix) + i0=1_$int_type + i1=1_$int_type + + do i=1_$int_type,isize + if (iand(mask,x(i)) == 0_$type) then + iorder(i0) = iorder(i) + x(i0) = x(i) + i0 = i0+1_$int_type + else + iorder2(i1) = iorder(i) + x2(i1) = x(i) + i1 = i1+1_$int_type + endif + enddo + i0=i0-1_$int_type + i1=i1-1_$int_type + + do i=1_$int_type,i1 + iorder(i0+i) = iorder2(i) + x(i0+i) = x2(i) + enddo + + deallocate(x2,iorder2,stat=err) + if (err /= 0) then + print *, irp_here, ': Unable to allocate arrays x2, iorder2' + stop + endif + + + if (iradix == 0) then + return + endif + + + if (i1>1_$int_type) then + !$OMP TASK FIRSTPRIVATE(i0,iradix,i1) SHARED(x,iorder) if(i1 >1000000) + call $Xradix_sort$big(x(i0+1_$int_type),iorder(i0+1_$int_type),i1,iradix-1) + !$OMP END TASK + endif + if (i0>1) then + !$OMP TASK FIRSTPRIVATE(i0,iradix) SHARED(x,iorder) if(i0 >1000000) + call $Xradix_sort$big(x,iorder,i0,iradix-1) + !$OMP END TASK + endif + !$OMP TASKWAIT + + end + +SUBST [ X, type, integer_size, is_big, big, int_type ] + i ; 4 ; 32 ; .False. ; ; 4 ;; + i8 ; 8 ; 64 ; .False. ; ; 4 ;; + i2 ; 2 ; 16 ; .False. ; ; 4 ;; + i ; 4 ; 32 ; .True. ; _big ; 8 ;; + i8 ; 8 ; 64 ; .True. ; _big ; 8 ;; +END_TEMPLATE + + diff --git a/src/utils/transpose.irp.f b/src/utils/transpose.irp.f new file mode 100644 index 00000000..7c86f458 --- /dev/null +++ b/src/utils/transpose.irp.f @@ -0,0 +1,86 @@ +!DIR$ attributes forceinline :: transpose +recursive subroutine transpose(A,LDA,B,LDB,d1,d2) + implicit none + BEGIN_DOC +! Transpose input matrix A into output matrix B + END_DOC + integer, intent(in) :: d1, d2, LDA, LDB + real, intent(in) :: A(LDA,d2) + real, intent(out) :: B(LDB,d1) + + integer :: i,j,k + if ( d2 < 32 ) then + do j=1,d1 + !DIR$ LOOP COUNT (16) + do i=1,d2 + B(i,j ) = A(j ,i) + enddo + enddo + return + else if (d1 > d2) then + !DIR$ forceinline + k=d1/2 + !DIR$ forceinline recursive + call transpose(A(1,1),LDA,B(1,1),LDB,k,d2) + !DIR$ forceinline recursive + call transpose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2) + return + else + !DIR$ forceinline + k=d2/2 + !DIR$ forceinline recursive + call transpose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k) + !DIR$ forceinline recursive + call transpose(A(1,1),LDA,B(1,1),LDB,d1,k) + return + endif + +end + +!DIR$ attributes forceinline :: dtranspose +recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2) + implicit none + BEGIN_DOC +! Transpose input matrix A into output matrix B + END_DOC + integer, intent(in) :: d1, d2, LDA, LDB + double precision, intent(in) :: A(LDA,d2) + double precision, intent(out) :: B(LDB,d1) + + +! do j=1,d1 +! do i=1,d2 +! B(i,j ) = A(j ,i) +! enddo +! enddo +! return + + integer :: i,j,k + if ( d2 < 32 ) then + do j=1,d1 + !DIR$ LOOP COUNT (16) + do i=1,d2 + B(i,j ) = A(j ,i) + enddo + enddo + return + else if (d1 > d2) then + !DIR$ forceinline + k=d1/2 + !DIR$ forceinline recursive + call dtranspose(A(1,1),LDA,B(1,1),LDB,k,d2) + !DIR$ forceinline recursive + call dtranspose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2) + return + else + !DIR$ forceinline + k=d2/2 + !DIR$ forceinline recursive + call dtranspose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k) + !DIR$ forceinline recursive + call dtranspose(A(1,1),LDA,B(1,1),LDB,d1,k) + return + endif + +end + diff --git a/src/utils/util.irp.f b/src/utils/util.irp.f new file mode 100644 index 00000000..1b01a1ec --- /dev/null +++ b/src/utils/util.irp.f @@ -0,0 +1,397 @@ +double precision function binom_func(i,j) + implicit none + BEGIN_DOC + !.. math :: + ! + ! \frac{i!}{j!(i-j)!} + ! + END_DOC + integer,intent(in) :: i,j + double precision :: logfact + integer, save :: ifirst + double precision, save :: memo(0:15,0:15) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: memo + integer :: k,l + if (ifirst == 0) then + ifirst = 1 + do k=0,15 + do l=0,15 + memo(k,l) = dexp( logfact(k)-logfact(l)-logfact(k-l) ) + enddo + enddo + endif + if ( (i<=15).and.(j<=15) ) then + binom_func = memo(i,j) + else + binom_func = dexp( logfact(i)-logfact(j)-logfact(i-j) ) + endif +end + + + BEGIN_PROVIDER [ double precision, binom, (0:40,0:40) ] +&BEGIN_PROVIDER [ double precision, binom_transp, (0:40,0:40) ] + implicit none + BEGIN_DOC + ! Binomial coefficients + END_DOC + integer :: k,l + double precision :: logfact + do k=0,40 + do l=0,40 + binom(k,l) = dexp( logfact(k)-logfact(l)-logfact(k-l) ) + binom_transp(l,k) = binom(k,l) + enddo + enddo +END_PROVIDER + + + BEGIN_PROVIDER [ integer*8, binom_int, (0:40,0:40) ] +&BEGIN_PROVIDER [ integer*8, binom_int_transp, (0:40,0:40) ] + implicit none + BEGIN_DOC + ! Binomial coefficients, as integers*8 + END_DOC + integer :: k,l + double precision :: logfact + do l=0,40 + do k=0,40 + binom_int(k,l) = int(binom(k,l)+0.1d0,8) + enddo + enddo +END_PROVIDER + + + +double precision function fact(n) + implicit none + BEGIN_DOC + ! n! + END_DOC + integer :: n + double precision, save :: memo(1:100) + integer, save :: memomax = 1 + + if (n<=memomax) then + if (n<2) then + fact = 1.d0 + else + fact = memo(n) + endif + return + endif + + integer :: i + memo(1) = 1.d0 + do i=memomax+1,min(n,100) + memo(i) = memo(i-1)*dble(i) + enddo + memomax = min(n,100) + double precision :: logfact + fact = dexp(logfact(n)) +end function + +double precision function logfact(n) + implicit none + BEGIN_DOC + ! n! + END_DOC + integer :: n + double precision, save :: memo(1:100) + integer, save :: memomax = 1 + + if (n<=memomax) then + if (n<2) then + logfact = 0.d0 + else + logfact = memo(n) + endif + return + endif + + integer :: i + memo(1) = 0.d0 + do i=memomax+1,min(n,100) + memo(i) = memo(i-1)+dlog(dble(i)) + enddo + memomax = min(n,100) + logfact = memo(memomax) + do i=101,n + logfact += dlog(dble(i)) + enddo +end function + + + +BEGIN_PROVIDER [ double precision, fact_inv, (128) ] + implicit none + BEGIN_DOC + ! 1/n! + END_DOC + integer :: i + double precision :: fact + do i=1,size(fact_inv) + fact_inv(i) = 1.d0/fact(i) + enddo +END_PROVIDER + + +double precision function dble_fact(n) + implicit none + integer :: n + double precision :: dble_fact_even, dble_fact_odd + + dble_fact = 1.d0 + + if(n.lt.0) return + + if(iand(n,1).eq.0)then + dble_fact = dble_fact_even(n) + else + dble_fact= dble_fact_odd(n) + endif + +end function + +double precision function dble_fact_even(n) result(fact2) + implicit none + BEGIN_DOC + ! n!! + END_DOC + integer :: n,k + double precision, save :: memo(0:100) + integer, save :: memomax = 0 + double precision :: prod + + ASSERT (iand(n,1) /= 1) + +! prod=1.d0 +! do k=2,n,2 +! prod=prod*dfloat(k) +! enddo +! fact2=prod +! return +! + if (n <= memomax) then + if (n < 2) then + fact2 = 1.d0 + else + fact2 = memo(n) + endif + return + endif + + integer :: i + memo(0)=1.d0 + memo(1)=1.d0 + do i=memomax+2,min(n,100),2 + memo(i) = memo(i-2)* dble(i) + enddo + memomax = min(n,100) + fact2 = memo(memomax) + + if (n > 100) then + double precision :: dble_logfact + fact2 = dexp(dble_logfact(n)) + endif + +end function + +double precision function dble_fact_odd(n) result(fact2) + implicit none + BEGIN_DOC + ! n!! + END_DOC + integer :: n + double precision, save :: memo(1:100) + integer, save :: memomax = 1 + + ASSERT (iand(n,1) /= 0) + if (n<=memomax) then + if (n<3) then + fact2 = 1.d0 + else + fact2 = memo(n) + endif + return + endif + + integer :: i + memo(1) = 1.d0 + do i=memomax+2,min(n,99),2 + memo(i) = memo(i-2)* dble(i) + enddo + memomax = min(n,99) + fact2 = memo(memomax) + + if (n > 99) then + double precision :: dble_logfact + fact2 = dexp(dble_logfact(n)) + endif + +end function + +double precision function dble_logfact(n) result(logfact2) + implicit none + BEGIN_DOC + ! n!! + END_DOC + integer :: n + integer :: k + double precision :: prod + prod=0.d0 + do k=2,n,2 + prod=prod+dlog(dfloat(k)) + enddo + logfact2=prod + return + +end function + +subroutine write_git_log(iunit) + implicit none + BEGIN_DOC + ! Write the last git commit in file iunit. + END_DOC + integer, intent(in) :: iunit + write(iunit,*) '----------------' + write(iunit,*) 'Last git commit:' + BEGIN_SHELL [ /bin/bash ] + git log -1 2>/dev/null | sed "s/'//g"| sed "s/^/ write(iunit,*) '/g" | sed "s/$/'/g" || echo "Unknown" + END_SHELL + write(iunit,*) '----------------' +end + +BEGIN_PROVIDER [ double precision, inv_int, (128) ] + implicit none + BEGIN_DOC + ! 1/i + END_DOC + integer :: i + do i=1,128 + inv_int(i) = 1.d0/dble(i) + enddo +END_PROVIDER + +subroutine wall_time(t) + implicit none + BEGIN_DOC + ! The equivalent of cpu_time, but for the wall time. + END_DOC + double precision, intent(out) :: t + integer*8 :: c + integer*8, save :: rate = 0 + if (rate == 0) then + CALL SYSTEM_CLOCK(count_rate=rate) + endif + CALL SYSTEM_CLOCK(count=c) + t = dble(c)/dble(rate) +end + +BEGIN_PROVIDER [ integer, nproc ] + implicit none + BEGIN_DOC + ! Number of current OpenMP threads + END_DOC + + integer :: omp_get_num_threads + nproc = 1 + !$OMP PARALLEL + !$OMP MASTER + !$ nproc = omp_get_num_threads() + !$OMP END MASTER + !$OMP END PARALLEL +END_PROVIDER + + +double precision function u_dot_v(u,v,sze) + implicit none + BEGIN_DOC + ! Compute + END_DOC + integer, intent(in) :: sze + double precision, intent(in) :: u(sze),v(sze) + double precision, external :: ddot + + !DIR$ FORCEINLINE + u_dot_v = ddot(sze,u,1,v,1) + +end + +double precision function u_dot_u(u,sze) + implicit none + BEGIN_DOC + ! Compute + END_DOC + integer, intent(in) :: sze + double precision, intent(in) :: u(sze) + double precision, external :: ddot + + !DIR$ FORCEINLINE + u_dot_u = ddot(sze,u,1,u,1) + +end + +subroutine normalize(u,sze) + implicit none + BEGIN_DOC + ! Normalizes vector u + END_DOC + integer, intent(in) :: sze + double precision, intent(inout):: u(sze) + double precision :: d + double precision, external :: dnrm2 + integer :: i + + !DIR$ FORCEINLINE + d = dnrm2(sze,u,1) + if (d /= 0.d0) then + d = 1.d0/d + endif + if (d /= 1.d0) then + !DIR$ FORCEINLINE + call dscal(sze,d,u,1) + endif +end + +double precision function approx_dble(a,n) + implicit none + integer, intent(in) :: n + double precision, intent(in) :: a + double precision :: f + integer :: i + + if (a == 0.d0) then + approx_dble = 0.d0 + return + endif + f = 1.d0 + do i=1,-int(dlog10(dabs(a)))+n + f = f*.1d0 + enddo + do i=1,int(dlog10(dabs(a)))-n + f = f*10.d0 + enddo + approx_dble = dnint(a/f)*f + +end + + + +subroutine lowercase(txt,n) + implicit none + BEGIN_DOC +! Transform to lower case + END_DOC + character*(*), intent(inout) :: txt + integer, intent(in) :: n + character( * ), PARAMETER :: LOWER_CASE = 'abcdefghijklmnopqrstuvwxyz' + character( * ), PARAMETER :: UPPER_CASE = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' + integer :: i, ic + do i=1,n + ic = index( UPPER_CASE, txt(i:i) ) + if (ic /= 0) then + txt(i:i) = LOWER_CASE(ic:ic) + endif + enddo +end + diff --git a/src/zmq/NEED b/src/zmq/NEED new file mode 100644 index 00000000..9487075c --- /dev/null +++ b/src/zmq/NEED @@ -0,0 +1 @@ +utils diff --git a/src/zmq/README.rst b/src/zmq/README.rst new file mode 100644 index 00000000..64322294 --- /dev/null +++ b/src/zmq/README.rst @@ -0,0 +1,7 @@ +=== +zmq +=== + +Definition of |ZeroMQ| sockets and messages. + + diff --git a/src/zmq/f77_zmq.h b/src/zmq/f77_zmq.h new file mode 120000 index 00000000..ac5e33cd --- /dev/null +++ b/src/zmq/f77_zmq.h @@ -0,0 +1 @@ +../../include/f77_zmq_free.h \ No newline at end of file diff --git a/src/zmq/f77_zmq_module.f90 b/src/zmq/f77_zmq_module.f90 new file mode 100644 index 00000000..d0f551fa --- /dev/null +++ b/src/zmq/f77_zmq_module.f90 @@ -0,0 +1,4 @@ +module f77_zmq + include 'f77_zmq.h' +end module + diff --git a/src/zmq/put_get.irp.f b/src/zmq/put_get.irp.f new file mode 100644 index 00000000..64bc9db8 --- /dev/null +++ b/src/zmq/put_get.irp.f @@ -0,0 +1,942 @@ +integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x + double precision, intent(in) :: x(size_x) + integer :: rc + character*(256) :: msg + + zmq_put_dvector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_dvector = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*8,0) + if (rc /= size_x*8) then + zmq_put_dvector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + zmq_put_dvector = -1 + return + endif + +end + + +integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x) + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_dvector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_dvector = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply' + print *, ' ', trim(msg) + zmq_get_dvector = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0) + if (rc /= size_x*8) then + print *, irp_here, 'rc /= size_x*8', rc, size_x*8 + zmq_get_dvector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_dvector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_dvector' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, int(size_x,8)) + IRP_ENDIF + +end + + + +integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a vector of integers on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x + integer, intent(in) :: x(size_x) + integer :: rc + character*(256) :: msg + + zmq_put_ivector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_ivector = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*4,0) + if (rc /= size_x*4) then + zmq_put_ivector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + zmq_put_ivector = -1 + return + endif + +end + + +integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x + character*(*), intent(in) :: name + integer, intent(out) :: x(size_x) + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_ivector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, trim(msg) + zmq_get_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*4,0) + if (rc /= size_x*4) then + zmq_get_ivector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_ivector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_ivector' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer(x, int(size_x,8)) + IRP_ENDIF + +end + + +integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer*8, intent(in) :: size_x + double precision, intent(in) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + zmq_put8_dvector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put8_dvector = -1 + print *, 'Failed in put_data' + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*8_8,0) + if (rc /= size_x*8_8) then + print *, 'Failed in send ', rc, size_x*8, size_x + zmq_put8_dvector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, 'Failed in recv ', rc + print *, trim(msg) + zmq_put8_dvector = -1 + return + endif + +end + + +integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8, intent(in) :: size_x + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get8_dvector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get8_dvector = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply' + print *, trim(msg) + zmq_get8_dvector = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x,size_x*8_8,0) + if (rc /= size_x*8) then + print *, irp_here, 'rc /= size_x*8', rc, size_x*8_8 + zmq_get8_dvector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get8_dvector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get8_dvector' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, size_x) + IRP_ENDIF + +end + + + +integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + double precision, intent(in) :: x(size_x1, size_x2) + integer*8 :: rc, ni + integer :: j + character*(256) :: msg + + zmq_put_dmatrix = 0 + + ni = size_x1 + do j=1,size_x2 + if (j == size_x2) then + ni = int(sze - int(j-1,8)*int(size_x1,8),8) + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_dmatrix = -1 + print *, 'Failed in put_data', rc, j + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, 'Failed in send ', rc, j + zmq_put_dmatrix = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + print *, 'Failed in recv ', rc, j + zmq_put_dmatrix = -1 + return + endif + enddo + +end + + +integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x1,size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_dmatrix = 0 + + if (mpi_master) then + ni = size_x1 + do j=1, size_x2 + if (j == size_x2) then + ni = sze - (j-1)*size_x1 + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_dmatrix = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply' + print *, trim(msg) + zmq_get_dmatrix = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'rc /= size_x1*8', rc, ni*8_8 + zmq_get_dmatrix = -1 + go to 10 + endif + enddo + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_dmatrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_dmatrix' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, sze) + IRP_ENDIF + +end + + + +integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a vector of integers on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer*8, intent(in) :: size_x + integer, intent(in) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + zmq_put8_ivector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put8_ivector = -1 + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*4_8,0) + if (rc /= size_x*4_8) then + zmq_put8_ivector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + zmq_put8_ivector = -1 + return + endif + +end + + +integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8, intent(in) :: size_x + character*(*), intent(in) :: name + integer, intent(out) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get8_ivector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get8_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, trim(msg) + zmq_get8_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x,size_x*4_8,0) + if (rc /= size_x*4) then + zmq_get8_ivector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get8_ivector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get8_ivector' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer(x, size_x) + IRP_ENDIF + +end + + + +integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a vector of integers on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: x + integer :: rc + character*(256) :: msg + + zmq_put_int = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_int = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,x,4,0) + if (rc /= 4) then + zmq_put_int = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + zmq_put_int = -1 + return + endif + +end + +integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*), intent(in) :: name + integer, intent(out) :: x + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_int = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_int = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, trim(msg) + zmq_get_int = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,x,4,0) + if (rc /= 4) then + zmq_get_int = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_int, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_int' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call MPI_BCAST (x, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_int' + stop -1 + endif + IRP_ENDIF + +end + + +integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*), intent(in) :: name + integer, intent(out) :: x + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_int_nompi = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_int_nompi = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, trim(msg) + zmq_get_int_nompi = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,x,4,0) + if (rc /= 4) then + zmq_get_int_nompi = -1 + go to 10 + endif + + 10 continue + +end + + +integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + integer*8, intent(in) :: x(size_x1, size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + zmq_put_i8matrix = 0 + + ni = size_x1 + do j=1,size_x2 + if (j == size_x2) then + ni = sze - (j-1_8)*int(size_x1,8) + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_i8matrix = -1 + print *, irp_here, 'Failed in put_data', rc, j + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'Failed in send ', rc, j + zmq_put_i8matrix = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, irp_here, 'Failed in recv ', rc, j + print *, trim(msg) + zmq_put_i8matrix = -1 + return + endif + enddo + +end + + +integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + character*(*), intent(in) :: name + integer*8, intent(out) :: x(size_x1,size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_i8matrix = 0 + + if (mpi_master) then + ni = size_x1 + do j=1, size_x2 + if (j == size_x2) then + ni = sze - (j-1)*size_x1 + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_i8matrix = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) + print *, trim(msg) + zmq_get_i8matrix = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'rc /= ni*8', rc, ni*8_8 + zmq_get_i8matrix = -1 + go to 10 + endif + enddo + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_i8matrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_i8matrix' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer8(x, sze) + IRP_ENDIF + +end + + + + + +integer function zmq_put_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + integer, intent(in) :: x(size_x1, size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + zmq_put_imatrix = 0 + + ni = size_x1 + do j=1,size_x2 + if (j == size_x2) then + ni = sze - (j-1_8)*int(size_x1,8) + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_put_imatrix = -1 + print *, irp_here, 'Failed in put_data', rc, j + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),ni*4_8,0) + if (rc /= ni*4_8) then + print *, irp_here, 'Failed in send ', rc, j + zmq_put_imatrix = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, trim(msg) + print *, irp_here, 'Failed in recv ', rc, j + zmq_put_imatrix = -1 + return + endif + enddo + +end + + +integer function zmq_get_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + character*(*), intent(in) :: name + integer, intent(out) :: x(size_x1,size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_imatrix = 0 + + if (mpi_master) then + ni = size_x1 + do j=1, size_x2 + if (j == size_x2) then + ni = sze - (j-1)*size_x1 + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + print *, trim(msg) + zmq_get_imatrix = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, trim(msg) + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) + zmq_get_imatrix = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*4_8,0) + if (rc /= ni*4_8) then + print *, irp_here, 'rc /= ni*8', rc, ni*4_8 + zmq_get_imatrix = -1 + go to 10 + endif + enddo + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_imatrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_imatrix' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer(x, sze) + IRP_ENDIF + +end + + + diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f new file mode 100644 index 00000000..22a53414 --- /dev/null +++ b/src/zmq/utils.irp.f @@ -0,0 +1,1295 @@ +use f77_zmq +use omp_lib + + BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_context ] +&BEGIN_PROVIDER [ integer(omp_lock_kind), zmq_lock ] + use f77_zmq + implicit none + BEGIN_DOC + ! Context for the ZeroMQ library + END_DOC + call omp_init_lock(zmq_lock) + zmq_context = 0_ZMQ_PTR +END_PROVIDER + + + BEGIN_PROVIDER [ character*(128), qp_run_address ] +&BEGIN_PROVIDER [ integer, zmq_port_start ] + use f77_zmq + implicit none + BEGIN_DOC + ! Address of the qp_run socket + ! Example : tcp://130.120.229.139:12345 + END_DOC + character*(128) :: buffer + call getenv('QP_RUN_ADDRESS',buffer) + if (trim(buffer) == '') then + print *, 'This run should be started with the qp_run command' + stop -1 + endif + + integer :: i + do i=len(buffer),1,-1 + if ( buffer(i:i) == ':') then + qp_run_address = trim(buffer(1:i-1)) + read(buffer(i+1:), *, err=10,end=10) zmq_port_start + exit + endif + enddo + return + 10 continue + print *, irp_here, ': Error in read' + stop -1 +END_PROVIDER + + BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_pair_inproc_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_push_inproc_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_tcp_address ] + use f77_zmq + implicit none + BEGIN_DOC + ! Socket which pulls the results (2) + END_DOC + character*(8), external :: zmq_port + + zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' ' + zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' ' + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' ' + zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' ' + zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address + zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' + + ! /!\ Don't forget to change subroutine reset_zmq_addresses +END_PROVIDER + +subroutine reset_zmq_addresses + use f77_zmq + implicit none + BEGIN_DOC + ! Socket which pulls the results (2) + END_DOC + character*(8), external :: zmq_port + + zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' ' + zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' ' + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' ' + zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' ' + zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address + zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' +end + + +subroutine switch_qp_run_to_master + use f77_zmq + implicit none + BEGIN_DOC + ! Address of the master qp_run socket + ! Example : tcp://130.120.229.139:12345 + END_DOC + character*(128) :: buffer + call getenv('QP_RUN_ADDRESS_MASTER',buffer) + if (.not.is_zmq_slave) then + print *, 'This run should be started with "qp_run -slave"' + stop -1 + endif + qp_run_address = adjustl(buffer) + print *, 'Switched to qp_run master : ', trim(qp_run_address) + + integer :: i + do i=len(buffer),1,-1 + if ( buffer(i:i) == ':') then + qp_run_address = trim(buffer(1:i-1)) + read(buffer(i+1:), *, end=10, err=10) zmq_port_start + exit + endif + enddo + call reset_zmq_addresses + + return + 10 continue + print *, irp_here, ': Error in read' + stop -1 +end + + +function zmq_port(ishift) + use f77_zmq + implicit none + BEGIN_DOC + ! Return the value of the ZMQ port from the corresponding integer + END_DOC + integer, intent(in) :: ishift + character*(8) :: zmq_port + write(zmq_port,'(I8)') zmq_port_start+ishift + zmq_port = adjustl(trim(zmq_port)) +end + + +function new_zmq_to_qp_run_socket() + use f77_zmq + implicit none + BEGIN_DOC + ! Socket on which the qp_run process replies + END_DOC + integer :: rc + character*(8), external :: zmq_port + integer(ZMQ_PTR) :: new_zmq_to_qp_run_socket + + call omp_set_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'zmq_context is uninitialized' + endif + new_zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) + call omp_unset_lock(zmq_lock) + if (new_zmq_to_qp_run_socket == 0_ZMQ_PTR) then + stop 'Unable to create zmq req socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 300000, 4) + if (rc /= 0) then + stop 'Unable to set send timeout in new_zmq_to_qp_run_socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 300000, 4) + if (rc /= 0) then + stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket' + endif + + rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0))) + if (rc /= 0) then + stop 'Unable to connect new_zmq_to_qp_run_socket' + endif + +end + + +function new_zmq_pair_socket(bind) + use f77_zmq + implicit none + BEGIN_DOC + ! Socket on which the collector and the main communicate + END_DOC + logical :: bind + integer :: rc + character*(8), external :: zmq_port + integer(ZMQ_PTR) :: new_zmq_pair_socket + + call omp_set_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'zmq_context is uninitialized' + endif + new_zmq_pair_socket = f77_zmq_socket(zmq_context, ZMQ_PAIR) + call omp_unset_lock(zmq_lock) + if (new_zmq_pair_socket == 0_ZMQ_PTR) then + stop 'Unable to create zmq pair socket' + endif + + + rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4) + if (rc /= 0) then + stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)' + endif + + + if (bind) then + rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address) + if (rc /= 0) then + print *, 'f77_zmq_bind(new_zmq_pair_socket, zmq_socket_pair_inproc_address)' + stop 'error' + endif + else + rc = f77_zmq_connect(new_zmq_pair_socket,zmq_socket_pair_inproc_address) + if (rc /= 0) then + stop 'Unable to connect new_zmq_pair_socket' + endif + endif + +end + + + + +function new_zmq_pull_socket() + use f77_zmq + implicit none + BEGIN_DOC + ! Socket on which the results are sent. If thread is 1, use inproc + END_DOC + integer :: rc + character*(8), external :: zmq_port + integer(ZMQ_PTR) :: new_zmq_pull_socket + + call omp_set_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'zmq_context is uninitialized' + endif +IRP_IF ZMQ_PUSH + new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL) +IRP_ELSE + new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP) +IRP_ENDIF + call omp_unset_lock(zmq_lock) + if (new_zmq_pull_socket == 0_ZMQ_PTR) then + stop 'Unable to create zmq pull socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_LINGER,300000,4) + if (rc /= 0) then + stop 'Unable to set ZMQ_LINGER on pull socket' + endif + +! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4) +! if (rc /= 0) then +! stop 'Unable to set ZMQ_RCVBUF on pull socket' +! endif + + rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4) + if (rc /= 0) then + stop 'Unable to set ZMQ_RCVHWM on pull socket' + endif + + integer :: icount + + icount = 10 + do while (icount > 0) + rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_inproc_address) + if (rc /= 0) then + icount = icount-1 + call sleep(3) + else + exit + endif + enddo + + if (icount == 0) then + print *, 'Unable to bind new_zmq_pull_socket (inproc)', zmq_socket_pull_inproc_address + stop -1 + endif + + + icount = 10 + do while (icount > 0) + rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address) + if (rc /= 0) then + icount = icount-1 +! call sleep(3) + zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2+icount*100)//' ' + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2+icount*100)//' ' + else + exit + endif + enddo + + if (icount == 0) then + print *, 'Unable to bind new_zmq_pull_socket (tcp)', zmq_socket_pull_tcp_address + stop -1 + endif + +end + + + + +function new_zmq_push_socket(thread) + use f77_zmq + implicit none + BEGIN_DOC + ! Socket on which the results are sent. If thread is 1, use inproc + END_DOC + integer, intent(in) :: thread + integer :: rc + character*(8), external :: zmq_port + integer(ZMQ_PTR) :: new_zmq_push_socket + + call omp_set_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'zmq_context is uninitialized' + endif +IRP_IF ZMQ_PUSH + new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH) +IRP_ELSE + new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) +IRP_ENDIF + call omp_unset_lock(zmq_lock) + if (new_zmq_push_socket == 0_ZMQ_PTR) then + stop 'Unable to create zmq push socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_LINGER,300000,4) + if (rc /= 0) then + stop 'Unable to set ZMQ_LINGER on push socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,10,4) + if (rc /= 0) then + stop 'Unable to set ZMQ_SNDHWM on push socket' + endif + +! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4) +! if (rc /= 0) then +! stop 'Unable to set ZMQ_SNDBUF on push socket' +! endif + + rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4) + if (rc /= 0) then + stop 'Unable to set ZMQ_IMMEDIATE on push socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_push_socket, ZMQ_SNDTIMEO, 300000, 4) + if (rc /= 0) then + stop 'Unable to set send timout in new_zmq_push_socket' + endif + + if (thread == 1) then + rc = f77_zmq_connect(new_zmq_push_socket, zmq_socket_push_inproc_address) + else + rc = f77_zmq_connect(new_zmq_push_socket, zmq_socket_push_tcp_address) + endif + if (rc /= 0) then + stop 'Unable to connect new_zmq_push_socket' + endif + +end + + + +function new_zmq_sub_socket() + use f77_zmq + implicit none + BEGIN_DOC + ! Socket to read the state published by the Task server + END_DOC + integer :: rc + integer(ZMQ_PTR) :: new_zmq_sub_socket + + call omp_set_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'zmq_context is uninitialized' + endif + new_zmq_sub_socket = f77_zmq_socket(zmq_context, ZMQ_SUB) + call omp_unset_lock(zmq_lock) + if (new_zmq_sub_socket == 0_ZMQ_PTR) then + stop 'Unable to create zmq sub socket' + endif + +! rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_RCVTIMEO,10000,4) +! if (rc /= 0) then +! stop 'Unable to set timeout in new_zmq_sub_socket' +! endif + + rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_CONFLATE,1,4) + if (rc /= 0) then + stop 'Unable to set conflate in new_zmq_sub_socket' + endif + + rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_SUBSCRIBE,"",0) + if (rc /= 0) then + stop 'Unable to subscribe new_zmq_sub_socket' + endif + + rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_tcp_address) + if (rc /= 0) then + stop 'Unable to connect new_zmq_sub_socket' + endif +end + + +subroutine end_zmq_sub_socket(zmq_socket_sub) + use f77_zmq + implicit none + BEGIN_DOC + ! Terminate socket on which the results are sent. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_sub + integer :: rc + + call omp_set_lock(zmq_lock) + rc = f77_zmq_close(zmq_socket_sub) + call omp_unset_lock(zmq_lock) + if (rc /= 0) then + print *, 'f77_zmq_close(zmq_socket_sub)' + stop 'error' + endif + +end + + +subroutine end_zmq_pair_socket(zmq_socket_pair) + use f77_zmq + implicit none + BEGIN_DOC + ! Terminate socket on which the results are sent. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_pair + integer :: rc + character*(8), external :: zmq_port + + call omp_set_lock(zmq_lock) + rc = f77_zmq_close(zmq_socket_pair) + call omp_unset_lock(zmq_lock) + if (rc /= 0) then + print *, 'f77_zmq_close(zmq_socket_pair)' + stop 'error' + endif + +end + +subroutine end_zmq_pull_socket(zmq_socket_pull) + use f77_zmq + implicit none + BEGIN_DOC + ! Terminate socket on which the results are sent. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + integer :: rc + character*(8), external :: zmq_port + +! rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4) +! if (rc /= 0) then +! stop 'Unable to set ZMQ_LINGER on pull socket' +! endif + + call omp_set_lock(zmq_lock) + rc = f77_zmq_close(zmq_socket_pull) + call omp_unset_lock(zmq_lock) + if (rc /= 0) then + print *, 'f77_zmq_close(zmq_socket_pull)' + stop 'error' + endif + +end + + +subroutine end_zmq_push_socket(zmq_socket_push,thread) + implicit none + use f77_zmq + BEGIN_DOC + ! Terminate socket on which the results are sent. + END_DOC + integer, intent(in) :: thread + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer :: rc + character*(8), external :: zmq_port + + rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4) + if (rc /= 0) then + print *, 'warning: Unable to set ZMQ_LINGER on push socket' + endif + + call omp_set_lock(zmq_lock) + rc = f77_zmq_close(zmq_socket_push) + call omp_unset_lock(zmq_lock) + if (rc /= 0) then + print *, 'f77_zmq_close(zmq_socket_push)' + stop 'error' + endif + +end + + + +BEGIN_PROVIDER [ character*(128), zmq_state ] + implicit none + BEGIN_DOC + ! Threads executing work through the ZeroMQ interface + END_DOC + zmq_state = 'No_state' +END_PROVIDER + +subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) + use f77_zmq + implicit none + BEGIN_DOC + ! Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + END_DOC + character*(*), intent(in) :: name_in + + character*(512) :: message, name + integer :: rc, sze + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR),external :: new_zmq_pull_socket + integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket, zmq_socket_pull + integer, save :: icount=0 + + icount = icount+1 + call omp_set_lock(zmq_lock) + zmq_context = f77_zmq_ctx_new () + call omp_unset_lock(zmq_lock) + if (zmq_context == 0_ZMQ_PTR) then + stop 'ZMQ_PTR is null' + endif +! rc = f77_zmq_ctx_set(zmq_context, ZMQ_IO_THREADS, nproc) +! if (rc /= 0) then +! print *, 'Unable to set the number of ZMQ IO threads to', nproc +! endif + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_pull = new_zmq_pull_socket () + write(name,'(A,I8.8)') trim(name_in)//'.', icount + sze = len(trim(name)) + zmq_state = trim(name) + call lowercase(name,sze) + message = 'new_job '//trim(name)//' '//zmq_socket_push_tcp_address//' '//zmq_socket_pull_inproc_address + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket,message,sze,0) + if (rc /= sze) then + print *, irp_here, ':f77_zmq_send(zmq_to_qp_run_socket,message,sze,0)' + stop 'error' + endif + rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0) + message = trim(message(1:rc)) + if (message(1:2) /= 'ok') then + print *, trim(message(1:rc)) + print *, 'Unable to start parallel job : '//name + stop 1 + endif + +end + +integer function zmq_set_running(zmq_to_qp_run_socket) + use f77_zmq + implicit none + BEGIN_DOC + ! Set the job to Running in QP-run + END_DOC + + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + character*(512) :: message + integer :: rc, sze + + zmq_set_running = 0 + message = 'set_running' + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket,message,sze,0) + if (rc /= sze) then + zmq_set_running = -1 + return + endif + rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0) + message = trim(message(1:rc)) + if (message(1:2) /= 'ok') then + zmq_set_running = -1 + return + endif + +end + + +subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) + use f77_zmq + implicit none + BEGIN_DOC + ! End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket, zmq_socket_pull + character*(*), intent(in) :: name_in + + character*(512) :: message, name + integer :: i,rc, sze + integer, save :: icount=0 + + icount = icount+1 + write(name,'(A,I8.8)') trim(name_in)//'.', icount + sze = len(trim(name)) + call lowercase(name,sze) + if (name /= zmq_state) then + stop 'Wrong end of job' + endif + + do i=3600,1,-1 + rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0) + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0) + if (trim(message(1:13)) == 'error waiting') then + call sleep(1) + cycle + else if (message(1:2) == 'ok') then + exit + endif + end do + if (i==0) then + print *, '.. Forcing kill ..' + rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job force',13,0) + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0) + endif + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_pull_socket(zmq_socket_pull) + + call omp_set_lock(zmq_lock) + zmq_state = 'No_state' + rc = f77_zmq_ctx_term(zmq_context) + zmq_context = 0_ZMQ_PTR + call omp_unset_lock(zmq_lock) + if (rc /= 0) then + print *, 'Unable to terminate ZMQ context' + stop 'error' + endif +end + +integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + use f77_zmq + implicit none + BEGIN_DOC + ! Connect to the task server and obtain the worker ID + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(out) :: worker_id + integer, intent(in) :: thread + + character*(512) :: message + character*(128) :: reply, state, address + integer :: rc + + !Success + connect_to_taskserver = 0 + + if (thread == 1) then + rc = f77_zmq_send(zmq_to_qp_run_socket, "connect inproc", 14, 0) + if (rc /= 14) then + connect_to_taskserver = -1 + return + endif + else + rc = f77_zmq_send(zmq_to_qp_run_socket, "connect tcp", 11, 0) + if (rc /= 11) then + connect_to_taskserver = -1 + return + endif + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + if(message(1:5) == "error") then + connect_to_taskserver = -1 + return + end if + read(message,*, end=10, err=10) reply, state, worker_id, address + if (trim(reply) /= 'connect_reply') then + connect_to_taskserver = -1 + return + endif + if (trim(state) /= zmq_state) then + integer, external :: disconnect_from_taskserver_state + if (disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) == -1) then + continue + endif + connect_to_taskserver = -1 + return + endif + + return + 10 continue + connect_to_taskserver = -1 +end + +integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC + ! Disconnect from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, external :: disconnect_from_taskserver_state + disconnect_from_taskserver = disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, zmq_state(1:128)) +end + +integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) + use f77_zmq + implicit none + BEGIN_DOC + ! Disconnect from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + + integer :: rc, sze + character*(512) :: message, reply + character*(128) :: state + + disconnect_from_taskserver_state = 0 + + write(message,*) 'disconnect '//trim(state), worker_id + + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) + + if (rc /= sze) then + disconnect_from_taskserver_state = -2 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + + read(message,*, end=10, err=10) reply, state + if ((trim(reply) == 'disconnect_reply').and.(trim(state) == trim(zmq_state))) then + return + endif + if (trim(message) == 'error Wrong state') then + disconnect_from_taskserver_state = -1 + return + else if (trim(message) == 'error No job is running') then + disconnect_from_taskserver_state = -1 + return + endif + + return + 10 continue + disconnect_from_taskserver_state = -1 +end + +integer function add_task_to_taskserver(zmq_to_qp_run_socket,task) + use f77_zmq + implicit none + BEGIN_DOC + ! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + character*(*), intent(in) :: task + + integer :: rc, sze + character(len=:), allocatable :: message + + add_task_to_taskserver = 0 + + message='add_task '//trim(zmq_state)//' '//trim(task) + sze = len(message) + rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) + + if (rc /= sze) then + add_task_to_taskserver = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0) + if (message(1:rc) /= 'ok') then + print *, 'add_task_to_taskserver: '//trim(message(1:rc)) + add_task_to_taskserver = -1 + return + endif + +end + + +integer function zmq_abort(zmq_to_qp_run_socket) + use f77_zmq + implicit none + BEGIN_DOC + ! Aborts a running parallel computation + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer :: rc, sze, i + integer, parameter :: count_max=60 + character*(512) :: message + zmq_abort = 0 + + write(message,*) 'abort ' + + + sze = len(trim(message)) + do i=1,count_max + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) + if (rc == sze) exit + call sleep(1) + enddo + if (rc /= sze) then + print *, 'zmq_abort: rc /= sze', rc, sze + zmq_abort = -1 + return + endif + + do i=1,count_max + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + if (trim(message(1:rc)) == 'ok') exit + call sleep(1) + enddo + if (trim(message(1:rc)) /= 'ok') then + print *, 'zmq_abort: ', rc, ':', trim(message(1:rc)) + zmq_abort = -1 + return + endif + +end + +integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) + use f77_zmq + implicit none + BEGIN_DOC + ! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id, task_id + + integer :: rc, sze + character*(512) :: message + + task_done_to_taskserver = 0 + + write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id + + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) + if (rc /= sze) then + task_done_to_taskserver = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + if (trim(message(1:rc)) /= 'ok') then + print *, 'task_done_to_taskserver: '//trim(message(1:rc)) + task_done_to_taskserver = -1 + return + endif + +end + +integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id, n_tasks) + use f77_zmq + implicit none + BEGIN_DOC + ! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: n_tasks, worker_id, task_id(n_tasks) + + integer :: rc, sze, k + character(LEN=:), allocatable :: message + character*(64) :: fmt + + tasks_done_to_taskserver = 0 + + allocate(character(LEN=64+n_tasks*12) :: message) + write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))' + write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks) + + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) + if (rc == -1) then + tasks_done_to_taskserver = -1 + deallocate(message) + return + endif + + if (rc /= sze) then + tasks_done_to_taskserver = -1 + deallocate(message) + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 64, 0) + if (trim(message(1:rc)) /= 'ok') then + print *, 'tasks_done_to_taskserver: '//trim(message(1:rc)) + tasks_done_to_taskserver = -1 + endif + deallocate(message) + +end + +integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task) + use f77_zmq + implicit none + BEGIN_DOC + ! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(out) :: task_id + character*(512), intent(out) :: task + + character*(1024) :: message + character*(64) :: reply + integer :: rc, sze + + get_task_from_taskserver = 0 + + write(message,*) 'get_task '//trim(zmq_state), worker_id + + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) + if (rc /= sze) then + get_task_from_taskserver = -1 + return + endif + + message = repeat(' ',512) + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0) + rc = min(1024,rc) + read(message(1:rc),*, end=10, err=10) reply + if (trim(reply) == 'get_task_reply') then + read(message(1:rc),*, end=10, err=10) reply, task_id + rc = 15 + do while (message(rc:rc) == ' ') + rc += 1 + enddo + do while (message(rc:rc) /= ' ') + rc += 1 + enddo + rc += 1 + task = message(rc:) + else if (trim(reply) == 'terminate') then + task_id = 0 + task = 'terminate' + else if (trim(message) == 'error No job is running') then + task_id = 0 + task = 'terminate' + else if (trim(message) == 'error Wrong state') then + task_id = 0 + task = 'terminate' + else + get_task_from_taskserver = -1 + return + endif + return + + 10 continue + get_task_from_taskserver = -1 + +end + + +integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks) + use f77_zmq + implicit none + BEGIN_DOC + ! Get multiple tasks from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(inout) :: n_tasks + integer, intent(out) :: task_id(n_tasks) + character*(512), intent(out) :: task(n_tasks) + + character*(1024) :: message + character*(64) :: reply + integer :: rc, sze, i + + get_tasks_from_taskserver = 0 + + write(message,*) 'get_tasks '//trim(zmq_state), worker_id, n_tasks + + sze = len(trim(message)) + rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) + if (rc /= sze) then + get_tasks_from_taskserver = -1 + return + endif + + message = repeat(' ',1024) + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0) + rc = min(1024,rc) + read(message(1:rc),*, end=10, err=10) reply + if (trim(message) == 'get_tasks_reply ok') then + continue + else if (trim(message) == 'terminate') then + task_id(1) = 0 + task(1) = 'terminate' + else if (trim(message) == 'error No job is running') then + task_id(1) = 0 + task(1) = 'terminate' + else + get_tasks_from_taskserver = -1 + return + endif + + task(:) = repeat(' ',512) + do i=1,n_tasks + message = repeat(' ',512) + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0) + rc = min(1024,rc) + read(message(1:rc),*, end=10, err=10) task_id(i) + if (task_id(i) == 0) then + task(i) = 'terminate' + n_tasks = i + exit + endif + rc = 1 + do while (message(rc:rc) == ' ') + rc += 1 + enddo + do while (message(rc:rc) /= ' ') + rc += 1 + enddo + rc += 1 + task(i) = message(rc:) + enddo + return + + 10 continue + get_tasks_from_taskserver = -1 + return + +end + + +subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + use f77_zmq + implicit none + BEGIN_DOC +! Terminate the socket from the application to qp_run + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + character*(8), external :: zmq_port + integer :: rc + + rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,300000,4) + if (rc /= 0) then + print *, 'warning: Unable to set ZMQ_LINGER on zmq_to_qp_run_socket' + endif + + rc = f77_zmq_close(zmq_to_qp_run_socket) + if (rc /= 0) then + print *, 'f77_zmq_close(zmq_to_qp_run_socket)' + stop 'error' + endif + +end + +integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) + use f77_zmq + implicit none + BEGIN_DOC +! When a task is done, it has to be removed from the list of tasks on the qp_run +! queue. This guarantees that the results have been received in the pull. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_pull + integer, intent(in) :: task_id + integer, intent(out) :: more + integer :: rc + character*(512) :: message + + zmq_delete_task = 0 + + write(message,*) 'del_task ', zmq_state, task_id + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0) + if (rc /= len(trim(message))) then + zmq_delete_task = -1 + return + endif + + character*(64) :: reply + reply = '' + rc = f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0) + + if (reply(16:19) == 'more') then + more = 1 + else if (reply(16:19) == 'done') then + more = 0 + else + zmq_delete_task = -1 + return + endif +end + +integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + use f77_zmq + implicit none + BEGIN_DOC +! When a task is done, it has to be removed from the list of tasks on the qp_run +! queue. This guarantees that the results have been received in the pull. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_pull + integer, intent(in) :: n_tasks, task_id(n_tasks) + integer, intent(out) :: more + integer :: rc, k + character*(64) :: fmt, reply + character(LEN=:), allocatable :: message + + zmq_delete_tasks = 0 + + allocate(character(LEN=64+n_tasks*12) :: message) + + write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))' + write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks) + + + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0) + if (rc /= len(trim(message))) then + zmq_delete_tasks = -1 + deallocate(message) + return + endif + deallocate(message) + + reply = '' + rc = f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0) + + if (reply(16:19) == 'more') then + more = 1 + else if (reply(16:19) == 'done') then + more = 0 + else + zmq_delete_tasks = -1 + endif +end + +integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + use f77_zmq + implicit none + BEGIN_DOC +! When a task is done, it has to be removed from the list of tasks on the qp_run +! queue. This guarantees that the results have been received in the pull. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_pull + integer, intent(in) :: n_tasks, task_id(n_tasks) + integer, intent(in) :: more + integer :: rc, k + character*(64) :: fmt, reply + character(LEN=:), allocatable :: message + + zmq_delete_tasks_async_send = 0 + + allocate(character(LEN=64+n_tasks*12) :: message) + + write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))' + write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks) + + + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0) + if (rc /= len(trim(message))) then + zmq_delete_tasks_async_send = -1 + deallocate(message) + return + endif + deallocate(message) + +end + + +integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) + use f77_zmq + implicit none + BEGIN_DOC +! When a task is done, it has to be removed from the list of tasks on the qp_run +! queue. This guarantees that the results have been received in the pull. + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_pull + integer, intent(in) :: n_tasks, task_id(n_tasks) + integer, intent(out) :: more + integer :: rc + character*(64) :: reply + + zmq_delete_tasks_async_recv = 0 + + reply = '' + rc = f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0) + + if (reply(16:19) == 'more') then + more = 1 + else if (reply(16:19) == 'done') then + more = 0 + else + zmq_delete_tasks_async_recv = -1 + endif +end + + +subroutine wait_for_next_state(state) + use f77_zmq + implicit none + + character*(64), intent(out) :: state + integer(ZMQ_PTR) :: zmq_socket_sub + integer(ZMQ_PTR), external :: new_zmq_sub_socket + integer :: rc + + zmq_socket_sub = new_zmq_sub_socket() + state = 'Waiting' + do while(state == "Waiting") + rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0) + if (rc > 0) then + state = trim(state(1:rc)) + else + print *, 'Timeout reached. Stopping' + state = "Stopped" + end if + end do + call end_zmq_sub_socket(zmq_socket_sub) +end subroutine + + +subroutine wait_for_state(state_wait,state) + use f77_zmq + implicit none + BEGIN_DOC +! Wait for the ZMQ state to be ready + END_DOC + character*(64), intent(in) :: state_wait + character*(64), intent(out) :: state + integer(ZMQ_PTR) :: zmq_socket_sub + integer(ZMQ_PTR), external :: new_zmq_sub_socket + integer :: rc + + zmq_socket_sub = new_zmq_sub_socket() + state = 'Waiting' + do while (trim(state) /= trim(state_wait) .and. trim(state) /= 'Stopped') + rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0) + if (rc > 0) then + state = trim(state(1:rc)) + else + print *, 'Timeout reached. Stopping' + state = "Stopped" + endif + end do + call end_zmq_sub_socket(zmq_socket_sub) +end + + + +subroutine wait_for_states(state_wait,state,n) + use f77_zmq + implicit none + BEGIN_DOC +! Wait for the ZMQ state to be ready + END_DOC + integer, intent(in) :: n + character*(64), intent(in) :: state_wait(n) + character*(64), intent(out) :: state + integer(ZMQ_PTR) :: zmq_socket_sub + integer(ZMQ_PTR), external :: new_zmq_sub_socket + integer :: rc, i + integer :: sze(n) + logical :: condition + + do i=1,n + sze(i) = len(trim(state_wait(i))) + enddo + + zmq_socket_sub = new_zmq_sub_socket() + state = 'Waiting' + condition = .True. + do while (condition) + rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0) + if (rc > 0) then + state = trim(state(1:rc)) + else + print *, 'Timeout reached. Stopping' + state = "Stopped" + endif + condition = trim(state) /= 'Stopped' + do i=1,n + condition = condition .and. (state(1:sze(i)) /= state_wait(i)(1:sze(i))) + enddo + end do + call end_zmq_sub_socket(zmq_socket_sub) +end + + +BEGIN_PROVIDER [ logical, is_zmq_slave ] + implicit none + BEGIN_DOC + ! If |true|, the current process is a |ZeroMQ| slave. + END_DOC + character*(128) :: buffer + call getenv('QP_RUN_ADDRESS_MASTER',buffer) + is_zmq_slave = (trim(buffer) /= '') + +END_PROVIDER + diff --git a/tests/.gitignore b/tests/.gitignore new file mode 100644 index 00000000..b8f99f5b --- /dev/null +++ b/tests/.gitignore @@ -0,0 +1 @@ +work diff --git a/tests/bats/common.bats.sh b/tests/bats/common.bats.sh new file mode 100644 index 00000000..10b8c5ad --- /dev/null +++ b/tests/bats/common.bats.sh @@ -0,0 +1,62 @@ +#!/usr/bin/env bats + +# floating point number comparison +# Compare two numbers ($1, $2) with a given precision ($3) +# If the numbers are not equal, the exit code is 1 else it is 0 +# So we strip the "-", is the abs value of the poor +function eq() { + declare -a diff + diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }')) + if [[ "${diff[0]}" == "0" ]] + then + return 0 + else + echo "#~-~-~-~-~- Test Failed -~-~-~-~-~-#" + echo "Test : " ${BATS_TEST_DESCRIPTION} + echo "Error : " ${diff[1]} + echo "Reference : " ${diff[3]} + echo "Computed : " ${diff[2]} + echo "#~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-#" + exit 1 + fi +} + + +# ___ +# | ._ o _|_ +# _|_ | | | |_ +# +source ${QP_EZFIO}/Bash/ezfio.sh +TEST_DIR=${QP_ROOT}/tests/work/ + +mkdir -p "${TEST_DIR}" + +cd "${TEST_DIR}" || exit 1 + +function test_exe() { + l_EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables) + l_EXE=$(echo $l_EXE | sed "s|\$QP_ROOT|$QP_ROOT|") + if [[ -x "$l_EXE" ]] + then + return 0 + else + return 127 + fi +} + +run_only_test() { + if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then + if [[ -z $BATS_TEST_FILENAME ]] ; then + exit 0 + else + skip + fi + fi + sleep 3 +} + +setup() { + if [[ -n $TEST ]] ; then + run_only_test $TEST || exit 0 + fi +} diff --git a/tests/bats_to_sh.py b/tests/bats_to_sh.py new file mode 100755 index 00000000..89bf1eb5 --- /dev/null +++ b/tests/bats_to_sh.py @@ -0,0 +1,33 @@ +#!/usr/bin/env python2 + +import sys + +with open(sys.argv[1],'r') as f: + raw_data = f.read() + +print "set -x" + +output = [] +inside = False +level = 0 +for i in raw_data: + new_i = i + if i == "@": + inside = True + elif i == "{" and inside and level == 0: + new_i = "\nfunction _run_test() {\n setup\n" + elif i == "}" and inside and level == 1: + inside = False + new_i = "}\n_run_test || exit 1" + if i == "{": + level += 1 + elif i == "}": + level -= 1 + output.append(new_i) + +print "".join(output).replace("@test ", +"""[[ -z $BATS_TEST_NUMBER ]] && BATS_TEST_NUMBER=0 || ((++BATS_TEST_NUMBER)) ; +export BATS_TEST_DESCRIPTION=""").replace("skip","return") + + + diff --git a/tests/input/c2h2.xyz b/tests/input/c2h2.xyz new file mode 100644 index 00000000..f6b8ea41 --- /dev/null +++ b/tests/input/c2h2.xyz @@ -0,0 +1,6 @@ +4 +C2H2 Geo: Experiment Mult: 1 symmetry: 14 +C 0.0 0.0 0.6013 +C 0.0 0.0 -0.6013 +H 0.0 0.0 1.6644 +H 0.0 0.0 -1.6644 diff --git a/tests/input/ch4.xyz b/tests/input/ch4.xyz new file mode 100644 index 00000000..ecd7077f --- /dev/null +++ b/tests/input/ch4.xyz @@ -0,0 +1,7 @@ +5 +CH4 Geo: Experiment Mult: 1 symmetry: 10 +C 0.0 0.0 0.0 +H 0.6276 0.6276 0.6276 +H 0.6276 -0.6276 -0.6276 +H -0.6276 0.6276 -0.6276 +H -0.6276 -0.6276 0.6276 diff --git a/tests/input/clf.xyz b/tests/input/clf.xyz new file mode 100644 index 00000000..48a26c04 --- /dev/null +++ b/tests/input/clf.xyz @@ -0,0 +1,4 @@ +2 +ClF Geo: Experiment Mult: 1 symmetry: 26 +Cl 0.0 0.0 1.6283 +F 0.0 0.0 0.0 diff --git a/tests/input/clo.xyz b/tests/input/clo.xyz new file mode 100644 index 00000000..f4120493 --- /dev/null +++ b/tests/input/clo.xyz @@ -0,0 +1,4 @@ +2 +ClO Geo: Experiment Mult: 2 symmetry: 25 +Cl 0.0 0.0 1.5696 +O 0.0 0.0 0.0 diff --git a/tests/input/co2.xyz b/tests/input/co2.xyz new file mode 100644 index 00000000..4f161cd4 --- /dev/null +++ b/tests/input/co2.xyz @@ -0,0 +1,5 @@ +3 +CO2 Geo: Experiment Mult: 1 symmetry: 22 +C 0.0 0.0 0.0 +O 0.0 0.0 1.1621 +O 0.0 0.0 -1.1621 diff --git a/tests/input/cu_nh3_4_2plus.gms.out b/tests/input/cu_nh3_4_2plus.gms.out new file mode 100644 index 00000000..3f2b579a --- /dev/null +++ b/tests/input/cu_nh3_4_2plus.gms.out @@ -0,0 +1,2755 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host quad7 +under operating system Linux at Wed Nov 15 13:27:29 CET 2017 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda1 1922860892 1593693036 231492132 88% /scr +GAMESS temporary binary files will be written to /scr/giner +GAMESS supplementary output files will be written to /scr/giner +Copying input file ROHF_Ag.inp to your run's scratch directory... + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /opt/gamess/gamess.00.x ROHF_Ag + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Wed Nov 15 13:27:29 2017 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP= RUN + INPUT CARD> COORD= UNIQUE UNITS= BOHR + INPUT CARD> RUNTYP= ENERGY + INPUT CARD> SCFTYP= ROHF + INPUT CARD> CITYP= NONE + INPUT CARD> MULT= 2 + INPUT CARD> ICHARG= +2 + INPUT CARD> MAXIT=200 + INPUT CARD> ISPHER=1 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=350000000 + INPUT CARD> MEMDDI=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=MOREAD + INPUT CARD> NORB=87 + INPUT CARD> $END + INPUT CARD> NORDER=1 + INPUT CARD> IORDER(34)=31 + INPUT CARD> IORDER(31)=34 + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> DAMP=.F. SOSCF=.F. DEM=.F. SHIFT=.T. + INPUT CARD> DIRSCF=.F. EXTRAP=.F. DIIS=.T. NOCONV=.F. + INPUT CARD> COUPLE=.F. RSTRCT=.T. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $TRANS + INPUT CARD> DIRTRF=.FALSE. + INPUT CARD> AOINTS=DIST + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $MCSCF + INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T. + INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. + INPUT CARD> MAXIT=1000 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DRT + INPUT CARD> NMCC=21 NDOC=10 NALP=1 NVAL=4 NEXT=0 ISTSYM=1 + INPUT CARD> GROUP=C1 + INPUT CARD> IEXCIT=2 + INPUT CARD> MXNINT=6000000 + INPUT CARD> NPRT=2 + INPUT CARD> $END + INPUT CARD> + 350000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + BLALA + + THE POINT GROUP OF THE MOLECULE IS DN + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CU 29.0 0.0000000000 0.0000000000 0.0000000000 + N 7.0 -2.6951374965 0.0000000000 2.6951374965 + N 7.0 2.6951374965 0.0000000000 -2.6951374965 + N 7.0 -2.6951374965 0.0000000000 -2.6951374965 + N 7.0 2.6951374965 0.0000000000 2.6951374965 + H 1.0 -3.2517012440 -1.7594000000 3.2517012440 + H 1.0 3.2517012440 -1.7594000000 -3.2517012440 + H 1.0 -3.2517012440 1.7594000000 -3.2517012440 + H 1.0 3.2517012440 1.7594000000 3.2517012440 + H 1.0 -4.3293319785 0.8793000000 2.1740705094 + H 1.0 4.3293319785 0.8793000000 -2.1740705094 + H 1.0 -4.3293319785 -0.8793000000 -2.1740705094 + H 1.0 4.3293319785 -0.8793000000 2.1740705094 + H 1.0 -2.1740705094 0.8793000000 4.3293319785 + H 1.0 2.1740705094 0.8793000000 -4.3293319785 + H 1.0 -2.1740705094 -0.8793000000 -4.3293319785 + H 1.0 2.1740705094 -0.8793000000 4.3293319785 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CU 2 N 3 N 4 N 5 N + + 1 CU 0.0000000 2.0169591 * 2.0169591 * 2.0169591 * 2.0169591 * + 2 N 2.0169591 * 0.0000000 4.0339182 2.8524109 * 2.8524109 * + 3 N 2.0169591 * 4.0339182 0.0000000 2.8524109 * 2.8524109 * + 4 N 2.0169591 * 2.8524109 * 2.8524109 * 0.0000000 4.0339182 + 5 N 2.0169591 * 2.8524109 * 2.8524109 * 4.0339182 0.0000000 + 6 H 2.6054987 * 1.0199560 * 4.5467773 3.2949579 3.2949579 + 7 H 2.6054987 * 4.5467773 1.0199560 * 3.2949579 3.2949579 + 8 H 2.6054987 * 3.2949579 3.2949579 1.0199560 * 4.5467773 + 9 H 2.6054987 * 3.2949579 3.2949579 4.5467773 1.0199560 * + 10 H 2.6055124 * 1.0199912 * 4.5467852 2.7574627 * 3.7563330 + 11 H 2.6055124 * 4.5467852 1.0199912 * 3.7563330 2.7574627 * + 12 H 2.6055124 * 2.7574627 * 3.7563330 1.0199912 * 4.5467852 + 13 H 2.6055124 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * + 14 H 2.6055124 * 1.0199912 * 4.5467852 3.7563330 2.7574627 * + 15 H 2.6055124 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 + 16 H 2.6055124 * 3.7563330 2.7574627 * 1.0199912 * 4.5467852 + 17 H 2.6055124 * 2.7574627 * 3.7563330 4.5467852 1.0199912 * + + 6 H 7 H 8 H 9 H 10 H + + 1 CU 2.6054987 * 2.6054987 * 2.6054987 * 2.6054987 * 2.6055124 * + 2 N 1.0199560 * 4.5467773 3.2949579 3.2949579 1.0199912 * + 3 N 4.5467773 1.0199560 * 3.2949579 3.2949579 4.5467852 + 4 N 3.2949579 3.2949579 1.0199560 * 4.5467773 2.7574627 * + 5 N 3.2949579 3.2949579 4.5467773 1.0199560 * 3.7563330 + 6 H 0.0000000 4.8669490 3.9129141 3.9129141 1.6124990 * + 7 H 4.8669490 0.0000000 3.9129141 3.9129141 5.1271186 + 8 H 3.9129141 3.9129141 0.0000000 4.8669490 2.9640948 * + 9 H 3.9129141 3.9129141 4.8669490 0.0000000 4.0787151 + 10 H 1.6124990 * 5.1271186 2.9640948 * 4.0787151 0.0000000 + 11 H 5.1271186 1.6124990 * 4.0787151 2.9640948 * 5.1272549 + 12 H 2.9640948 * 4.0787151 1.6124990 * 5.1271186 2.4820051 * + 13 H 4.0787151 2.9640948 * 5.1271186 1.6124990 * 4.6755179 + 14 H 1.6124990 * 5.1271186 4.0787151 2.9640948 * 1.6129323 * + 15 H 5.1271186 1.6124990 * 2.9640948 * 4.0787151 4.8669490 + 16 H 4.0787151 2.9640948 * 1.6124990 * 5.1271186 3.7430480 + 17 H 2.9640948 * 4.0787151 5.1271186 1.6124990 * 3.7430480 + + 11 H 12 H 13 H 14 H 15 H + + 1 CU 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * + 2 N 4.5467852 2.7574627 * 3.7563330 1.0199912 * 4.5467852 + 3 N 1.0199912 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * + 4 N 3.7563330 1.0199912 * 4.5467852 3.7563330 2.7574627 * + 5 N 2.7574627 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 + 6 H 5.1271186 2.9640948 * 4.0787151 1.6124990 * 5.1271186 + 7 H 1.6124990 * 4.0787151 2.9640948 * 5.1271186 1.6124990 * + 8 H 4.0787151 1.6124990 * 5.1271186 4.0787151 2.9640948 * + 9 H 2.9640948 * 5.1271186 1.6124990 * 2.9640948 * 4.0787151 + 10 H 5.1272549 2.4820051 * 4.6755179 1.6129323 * 4.8669490 + 11 H 0.0000000 4.6755179 2.4820051 * 4.8669490 1.6129323 * + 12 H 4.6755179 0.0000000 5.1272549 3.7430480 3.7430480 + 13 H 2.4820051 * 5.1272549 0.0000000 3.7430480 3.7430480 + 14 H 4.8669490 3.7430480 3.7430480 0.0000000 5.1272549 + 15 H 1.6129323 * 3.7430480 3.7430480 5.1272549 0.0000000 + 16 H 3.7430480 1.6129323 * 4.8669490 4.6755179 2.4820051 * + 17 H 3.7430480 4.8669490 1.6129323 * 2.4820051 * 4.6755179 + + 16 H 17 H + + 1 CU 2.6055124 * 2.6055124 * + 2 N 3.7563330 2.7574627 * + 3 N 2.7574627 * 3.7563330 + 4 N 1.0199912 * 4.5467852 + 5 N 4.5467852 1.0199912 * + 6 H 4.0787151 2.9640948 * + 7 H 2.9640948 * 4.0787151 + 8 H 1.6124990 * 5.1271186 + 9 H 5.1271186 1.6124990 * + 10 H 3.7430480 3.7430480 + 11 H 3.7430480 3.7430480 + 12 H 1.6129323 * 4.8669490 + 13 H 4.8669490 1.6129323 * + 14 H 4.6755179 2.4820051 * + 15 H 2.4820051 * 4.6755179 + 16 H 0.0000000 5.1272549 + 17 H 5.1272549 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + CU + + 1 S 1 76794.3800000 0.001748161083 + 1 S 2 11530.7000000 0.013396020638 + 1 S 3 2626.5750000 0.066108853150 + 1 S 4 740.4903000 0.229826510951 + 1 S 5 237.3528000 0.478767522812 + 1 S 6 81.1581800 0.353073916823 + + 2 L 7 1610.8140000 0.002364054998 0.003963306847 + 2 L 8 383.6367000 0.031536349971 0.031102228803 + 2 L 9 124.1733000 0.126945199883 0.136134994761 + 2 L 10 46.7467800 -0.022628399979 0.349291386558 + 2 L 11 19.0656900 -0.619207999430 0.462477982202 + 2 L 12 7.8715670 -0.458539299578 0.202010192226 + + 3 L 13 64.4573200 -0.004331075387 -0.007523724515 + 3 L 14 21.8521200 0.074123076623 -0.029756868084 + 3 L 15 9.4053430 0.254210822713 0.068496535589 + 3 L 16 3.9991680 -0.287484325686 0.402714074065 + 3 L 17 1.6702970 -0.729143665148 0.490848968389 + 3 L 18 0.6596270 -0.211395118888 0.175926788670 + + 4 L 19 2.6000880 0.050275770029 -0.170291095031 + 4 L 20 0.9630940 0.265004000152 0.093101327283 + 4 L 21 0.1361610 -1.120155000642 0.981433571362 + + 5 L 22 0.0473320 1.000000000000 1.000000000000 + + 6 D 23 30.8534100 0.091999053845 + 6 D 24 8.2649850 0.398502116657 + 6 D 25 2.4953320 0.691789728916 + + 7 D 26 0.6676580 1.000000000000 + + N + + 17 S 27 4173.5114600 0.001834772160 + 17 S 28 627.4579110 0.013994627002 + 17 S 29 142.9020930 0.068586551812 + 17 S 30 40.2343293 0.232240873040 + 17 S 31 12.8202129 0.469069948082 + 17 S 32 4.3904370 0.360455199063 + + 18 L 33 11.6263619 -0.114961181702 0.067579743878 + 18 L 34 2.7162798 -0.169117478561 0.323907295893 + 18 L 35 0.7722184 1.145851947027 0.740895139755 + + 19 L 36 0.2120315 1.000000000000 1.000000000000 + + H + + 26 S 37 18.7311370 0.033494604338 + 26 S 38 2.8253944 0.234726953484 + 26 S 39 0.6401217 0.813757326146 + + 27 S 40 0.1612778 1.000000000000 + + H + + 34 S 41 18.7311370 0.033494604338 + 34 S 42 2.8253944 0.234726953484 + 34 S 43 0.6401217 0.813757326146 + + 35 S 44 0.1612778 1.000000000000 + + H + + 42 S 45 18.7311370 0.033494604338 + 42 S 46 2.8253944 0.234726953484 + 42 S 47 0.6401217 0.813757326146 + + 43 S 48 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 43 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 89 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 67 + CHARGE OF MOLECULE = 2 + SPIN MULTIPLICITY = 2 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 34 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 33 + TOTAL NUMBER OF ATOMS = 17 + THE NUCLEAR REPULSION ENERGY IS 425.1940993151 + + $CONTRL OPTIONS + --------------- + SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =BOHR + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 350000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 550000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + LEVEL SHIFTING IN EFFECT + RESTRICTION OF ORBITAL MIXING IN EFFECT + DIIS IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 89 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DIST + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS DN , NAXIS= 2, ORDER= 4 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 87 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 24 B1 = 21 B3 = 21 B2 = 21 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% + + ------------- + GUESS OPTIONS + ------------- + GUESS =MOREAD NORB = 87 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 89 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 87 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). + 34 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 + 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 + 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 + 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A + 42=A 43=A 44=A + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). + 33 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 + 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 + 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 + 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A + 42=A 43=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91342 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 3951 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 4018 + II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 7222 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 23 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 24 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 25 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 26 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 27 1 1 1 NREC = 26 INTLOC = 4759 + II,JST,KST,LST = 28 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 29 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 30 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 31 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 32 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 33 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 34 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 35 1 1 1 NREC = 47 INTLOC = 983 + II,JST,KST,LST = 36 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 37 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 38 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 39 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 40 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 41 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 42 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 43 1 1 1 NREC = 75 INTLOC = 904 + SCHWARZ INEQUALITY TEST SKIPPED 27670 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1406679 + 94 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.33 TOTAL CPU TIME = 0.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 97.92% + + --------------------------- + ROHF SCF CALCULATION + --------------------------- + + NUCLEAR ENERGY = 425.1940993151 + MAXIT =200 NPUNCH= 2 MULT= 2 + EXTRAP=F DAMP=F SHIFT=T RSTRCT=T DIIS=T SOSCF=F + DENSITY MATRIX CONV= 1.00E-05 + ROHF CANONICALIZATION PARAMETERS + C-C O-O V-V + ALPHA -0.5000 0.5000 1.5000 + BETA 1.5000 0.5000 -0.5000 + MEMORY REQUIRED FOR UHF/ROHF ITERS= 123264 WORDS. + + ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING + * * * INITIATING DIIS PROCEDURE * * * + 1 0 -1862.9759035833 -1862.9759035833 0.000001601 0.000000367 0.000000000 1.000000000 + 2 1 -1862.9759035833 0.0000000000 0.000000914 0.000000288 0.000000000 1.000000000 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL ROHF ENERGY IS -1862.9759035833 AFTER 2 ITERATIONS + + -------------------- + SPIN SZ = 0.500 + S-SQUARED = 0.750 + -------------------- + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -329.3214 -41.3530 -36.1428 -36.1428 -36.1728 + A A B1 B3 B2 + 1 CU 1 S 0.996074 0.307741 0.000000 0.000000 0.000000 + 2 CU 1 S -0.013701 1.037574 0.000000 0.000000 0.000000 + 3 CU 1 X 0.000000 -0.000000 0.000000 0.997298 0.000000 + 4 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.996734 + 5 CU 1 Z 0.000000 -0.000000 0.997298 0.000000 0.000000 + 6 CU 1 S 0.002496 0.012962 0.000000 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END OF ROHF CALCULATION ...... + STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -3411.8569756487 + TWO ELECTRON ENERGY = 1123.6869727503 + NUCLEAR REPULSION ENERGY = 425.1940993151 + ------------------ + TOTAL ENERGY = -1862.9759035833 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1123.6869727503 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -5274.7488533722 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 425.1940993151 + ------------------ + TOTAL POTENTIAL ENERGY = -3725.8677813068 + TOTAL KINETIC ENERGY = 1862.8918777235 + VIRIAL RATIO (V/T) = 2.0000451051 + + --------------------------------------- + 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0.439455 0.444760 0.444760 0.094452 + 5 0.204318 0.439455 0.444760 0.444760 0.094452 + 6 0.000856 0.008029 0.007107 0.007107 0.044039 + 7 0.000856 0.008029 0.007107 0.007107 0.044039 + 8 0.000856 0.008029 0.007107 0.007107 0.044039 + 9 0.000856 0.008029 0.007107 0.007107 0.044039 + 10 0.010441 0.008019 0.020262 0.000767 0.009721 + 11 0.010441 0.008019 0.020262 0.000767 0.009721 + 12 0.010441 0.008019 0.020262 0.000767 0.009721 + 13 0.010441 0.008019 0.020262 0.000767 0.009721 + 14 0.010441 0.008019 0.000767 0.020262 0.013420 + 15 0.010441 0.008019 0.000767 0.020262 0.013420 + 16 0.010441 0.008019 0.000767 0.020262 0.013420 + 17 0.010441 0.008019 0.000767 0.020262 0.013420 + + 31 32 33 34 + + 2.000000 2.000000 2.000000 1.000000 + + 1 1.353467 0.968895 1.091817 0.931917 + 2 0.094452 0.152560 0.215338 0.016512 + 3 0.094452 0.152560 0.215338 0.016512 + 4 0.094452 0.152560 0.215338 0.016512 + 5 0.094452 0.152560 0.215338 0.016512 + 6 0.044039 0.000000 0.003792 0.000143 + 7 0.044039 0.000000 0.003792 0.000143 + 8 0.044039 0.000000 0.003792 0.000143 + 9 0.044039 0.000000 0.003792 0.000143 + 10 0.013420 0.052608 0.003958 0.000183 + 11 0.013420 0.052608 0.003958 0.000183 + 12 0.013420 0.052608 0.003958 0.000183 + 13 0.013420 0.052608 0.003958 0.000183 + 14 0.009721 0.052608 0.003958 0.000183 + 15 0.009721 0.052608 0.003958 0.000183 + 16 0.009721 0.052608 0.003958 0.000183 + 17 0.009721 0.052608 0.003958 0.000183 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 CU 3.17 6.16 4.97 0.00 0.00 0.00 0.00 14.30 + 2 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 + 3 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 + 4 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 + 5 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 + 6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 CU 3.17 6.16 4.03 0.00 0.00 0.00 0.00 13.37 + 2 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 3 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 4 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 5 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + + ATOMIC SPIN POPULATION (ALPHA MINUS BETA) + ATOM MULL.POP. LOW.POP. + 1 CU 0.931917 0.922796 + 2 N 0.016512 0.018990 + 3 N 0.016512 0.018990 + 4 N 0.016512 0.018990 + 5 N 0.016512 0.018990 + 6 H 0.000143 0.000081 + 7 H 0.000143 0.000081 + 8 H 0.000143 0.000081 + 9 H 0.000143 0.000081 + 10 H 0.000183 0.000115 + 11 H 0.000183 0.000115 + 12 H 0.000183 0.000115 + 13 H 0.000183 0.000115 + 14 H 0.000183 0.000115 + 15 H 0.000183 0.000115 + 16 H 0.000183 0.000115 + 17 H 0.000183 0.000115 + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 CU 1 S 1.99997 1.99915 + 2 CU 1 S 1.99957 1.96483 + 3 CU 1 X 1.99972 1.99741 + 4 CU 1 Y 1.99979 1.99682 + 5 CU 1 Z 1.99972 1.99741 + 6 CU 1 S 2.00007 0.79175 + 7 CU 1 X 2.00062 1.98894 + 8 CU 1 Y 1.99878 1.98746 + 9 CU 1 Z 2.00062 1.98894 + 10 CU 1 S 0.29692 0.27688 + 11 CU 1 X 0.12340 0.30860 + 12 CU 1 Y 0.00784 0.04053 + 13 CU 1 Z 0.12340 0.30860 + 14 CU 1 S 0.04814 0.14261 + 15 CU 1 X 0.03080 0.08718 + 16 CU 1 Y 0.01071 0.04102 + 17 CU 1 Z 0.03080 0.08718 + 18 CU 1 XX 1.35700 1.26748 + 19 CU 1 YY 1.33395 1.20052 + 20 CU 1 ZZ 1.35880 1.26748 + 21 CU 1 XY 0.74905 1.32986 + 22 CU 1 XZ 1.35880 0.73319 + 23 CU 1 YZ 0.00000 1.32986 + 24 CU 1 XX 0.61969 0.48203 + 25 CU 1 YY 0.62581 0.55676 + 26 CU 1 ZZ 0.63164 0.48203 + 27 CU 1 XY 0.33426 0.66307 + 28 CU 1 XZ 0.63164 0.37896 + 29 CU 1 YZ 0.00000 0.66307 + 30 N 2 S 1.99775 1.99232 + 31 N 2 S 0.75393 0.71061 + 32 N 2 X 0.85896 0.81878 + 33 N 2 Y 0.78998 0.73439 + 34 N 2 Z 0.85896 0.81878 + 35 N 2 S 0.98515 0.57961 + 36 N 2 X 0.66326 0.64477 + 37 N 2 Y 0.55098 0.57085 + 38 N 2 Z 0.66326 0.64477 + 39 N 3 S 1.99775 1.99232 + 40 N 3 S 0.75393 0.71061 + 41 N 3 X 0.85896 0.81878 + 42 N 3 Y 0.78998 0.73439 + 43 N 3 Z 0.85896 0.81878 + 44 N 3 S 0.98515 0.57961 + 45 N 3 X 0.66326 0.64477 + 46 N 3 Y 0.55098 0.57085 + 47 N 3 Z 0.66326 0.64477 + 48 N 4 S 1.99775 1.99232 + 49 N 4 S 0.75393 0.71061 + 50 N 4 X 0.85896 0.81878 + 51 N 4 Y 0.78998 0.73439 + 52 N 4 Z 0.85896 0.81878 + 53 N 4 S 0.98515 0.57961 + 54 N 4 X 0.66326 0.64477 + 55 N 4 Y 0.55098 0.57085 + 56 N 4 Z 0.66326 0.64477 + 57 N 5 S 1.99775 1.99232 + 58 N 5 S 0.75393 0.71061 + 59 N 5 X 0.85896 0.81878 + 60 N 5 Y 0.78998 0.73439 + 61 N 5 Z 0.85896 0.81878 + 62 N 5 S 0.98515 0.57961 + 63 N 5 X 0.66326 0.64477 + 64 N 5 Y 0.55098 0.57085 + 65 N 5 Z 0.66326 0.64477 + 66 H 6 S 0.49305 0.46787 + 67 H 6 S 0.06947 0.24266 + 68 H 7 S 0.49305 0.46787 + 69 H 7 S 0.06947 0.24266 + 70 H 8 S 0.49305 0.46787 + 71 H 8 S 0.06947 0.24266 + 72 H 9 S 0.49305 0.46787 + 73 H 9 S 0.06947 0.24266 + 74 H 10 S 0.49573 0.47192 + 75 H 10 S 0.07795 0.24542 + 76 H 11 S 0.49573 0.47192 + 77 H 11 S 0.07795 0.24542 + 78 H 12 S 0.49573 0.47192 + 79 H 12 S 0.07795 0.24542 + 80 H 13 S 0.49573 0.47192 + 81 H 13 S 0.07795 0.24542 + 82 H 14 S 0.49573 0.47192 + 83 H 14 S 0.07795 0.24542 + 84 H 15 S 0.49573 0.47192 + 85 H 15 S 0.07795 0.24542 + 86 H 16 S 0.49573 0.47192 + 87 H 16 S 0.07795 0.24542 + 88 H 17 S 0.49573 0.47192 + 89 H 17 S 0.07795 0.24542 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 27.2314970 + 2 0.1205047 7.1650605 + 3 0.1205047 -0.0000036 7.1650605 + 4 0.1205047 -0.0299430 -0.0299430 7.1650605 + 5 0.1205047 -0.0299430 -0.0299430 -0.0000036 7.1650605 + 6 -0.0006555 0.2952134 -0.0000089 0.0004059 0.0004059 + 7 -0.0006555 -0.0000089 0.2952134 0.0004059 0.0004059 + 8 -0.0006555 0.0004059 0.0004059 0.2952134 -0.0000089 + 9 -0.0006555 0.0004059 0.0004059 -0.0000089 0.2952134 + 10 -0.0049228 0.3004365 -0.0000122 -0.0005808 0.0004344 + 11 -0.0049228 -0.0000122 0.3004365 0.0004344 -0.0005808 + 12 -0.0049228 -0.0005808 0.0004344 0.3004365 -0.0000122 + 13 -0.0049228 0.0004344 -0.0005808 -0.0000122 0.3004365 + 14 -0.0049228 0.3004365 -0.0000122 0.0004344 -0.0005808 + 15 -0.0049228 -0.0000122 0.3004365 -0.0005808 0.0004344 + 16 -0.0049228 0.0004344 -0.0005808 0.3004365 -0.0000122 + 17 -0.0049228 -0.0005808 0.0004344 -0.0000122 0.3004365 + + 6 7 8 9 10 + + 6 0.3041807 + 7 -0.0000028 0.3041807 + 8 0.0000068 0.0000068 0.3041807 + 9 0.0000068 0.0000068 -0.0000028 0.3041807 + 10 -0.0184166 0.0000011 -0.0000888 -0.0000125 0.3147451 + 11 0.0000011 -0.0184166 -0.0000125 -0.0000888 0.0000009 + 12 -0.0000888 -0.0000125 -0.0184166 0.0000011 0.0005749 + 13 -0.0000125 -0.0000888 0.0000011 -0.0184166 0.0000003 + 14 -0.0184166 0.0000011 -0.0000125 -0.0000888 -0.0185070 + 15 0.0000011 -0.0184166 -0.0000888 -0.0000125 -0.0000023 + 16 -0.0000125 -0.0000888 -0.0184166 0.0000011 0.0000137 + 17 -0.0000888 -0.0000125 0.0000011 -0.0184166 0.0000137 + + 11 12 13 14 15 + + 11 0.3147451 + 12 0.0000003 0.3147451 + 13 0.0005749 0.0000009 0.3147451 + 14 -0.0000023 0.0000137 0.0000137 0.3147451 + 15 -0.0185070 0.0000137 0.0000137 0.0000009 0.3147451 + 16 0.0000137 -0.0185070 -0.0000023 0.0000003 0.0005749 + 17 0.0000137 -0.0000023 -0.0185070 0.0005749 0.0000003 + + 16 17 + + 16 0.3147451 + 17 0.0000009 0.3147451 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CU 27.671512 1.328488 28.359611 0.640389 + 2 N 8.122248 -1.122248 7.514887 -0.514887 + 3 N 8.122248 -1.122248 7.514887 -0.514887 + 4 N 8.122248 -1.122248 7.514887 -0.514887 + 5 N 8.122248 -1.122248 7.514887 -0.514887 + 6 H 0.562519 0.437481 0.710536 0.289464 + 7 H 0.562519 0.437481 0.710536 0.289464 + 8 H 0.562519 0.437481 0.710536 0.289464 + 9 H 0.562519 0.437481 0.710536 0.289464 + 10 H 0.573678 0.426322 0.717337 0.282663 + 11 H 0.573678 0.426322 0.717337 0.282663 + 12 H 0.573678 0.426322 0.717337 0.282663 + 13 H 0.573678 0.426322 0.717337 0.282663 + 14 H 0.573678 0.426322 0.717337 0.282663 + 15 H 0.573678 0.426322 0.717337 0.282663 + 16 H 0.573678 0.426322 0.717337 0.282663 + 17 H 0.573678 0.426322 0.717337 0.282663 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 CU 6.34 12.33 9.00 0.00 0.00 0.00 0.00 27.67 + 2 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 3 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 4 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 5 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 6 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 7 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 8 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 9 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 10 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 11 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 12 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 13 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 14 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 15 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 16 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 17 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.017 0.325 1 3 2.017 0.325 1 4 2.017 0.325 + 1 5 2.017 0.325 2 6 1.020 0.778 2 10 1.020 0.789 + 2 14 1.020 0.789 3 7 1.020 0.778 3 11 1.020 0.789 + 3 15 1.020 0.789 4 8 1.020 0.778 4 12 1.020 0.789 + 4 16 1.020 0.789 5 9 1.020 0.778 5 13 1.020 0.789 + 5 17 1.020 0.789 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CU 2.206 1.338 0.868 + 2 N 2.665 2.665 0.000 + 3 N 2.665 2.665 0.000 + 4 N 2.665 2.665 0.000 + 5 N 2.665 2.665 0.000 + 6 H 0.775 0.775 0.000 + 7 H 0.775 0.775 0.000 + 8 H 0.775 0.775 0.000 + 9 H 0.775 0.775 0.000 + 10 H 0.783 0.783 0.000 + 11 H 0.783 0.783 0.000 + 12 H 0.783 0.783 0.000 + 13 H 0.783 0.783 0.000 + 14 H 0.783 0.783 0.000 + 15 H 0.783 0.783 0.000 + 16 H 0.783 0.783 0.000 + 17 H 0.783 0.783 0.000 + + ----------------------------------------- + ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) + ----------------------------------------- + SPIN DENS ALPHA DENS BETA DENS + 1 CU 29.0 -0.0000000 7822.36262 7822.36262 + 2 N 7.0 0.0286169 95.83891 95.81030 + 3 N 7.0 0.0286169 95.83891 95.81030 + 4 N 7.0 0.0286169 95.83891 95.81030 + 5 N 7.0 0.0286169 95.83891 95.81030 + 6 H 1.0 0.0000653 0.19816 0.19809 + 7 H 1.0 0.0000653 0.19816 0.19809 + 8 H 1.0 0.0000653 0.19816 0.19809 + 9 H 1.0 0.0000653 0.19816 0.19809 + 10 H 1.0 0.0000758 0.19935 0.19928 + 11 H 1.0 0.0000758 0.19935 0.19928 + 12 H 1.0 0.0000758 0.19935 0.19928 + 13 H 1.0 0.0000758 0.19935 0.19928 + 14 H 1.0 0.0000758 0.19935 0.19928 + 15 H 1.0 0.0000758 0.19935 0.19928 + 16 H 1.0 0.0000758 0.19935 0.19928 + 17 H 1.0 0.0000758 0.19935 0.19928 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 2.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.44% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 0.604 + 0.36 = 0.640 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node quad7 were: +-rw-r--r-- 1 giner giner 127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat +-rw-r--r-- 1 giner giner 127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05 +-rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08 +-rw-r--r-- 1 giner giner 1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10 +Wed Nov 15 13:27:33 CET 2017 +0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w diff --git a/tests/input/dhno.xyz b/tests/input/dhno.xyz new file mode 100644 index 00000000..367a2fa7 --- /dev/null +++ b/tests/input/dhno.xyz @@ -0,0 +1,7 @@ +4 +XYZ file: coordinates in Angstrom +H -0.877367 -1.047049 0.000000 +N 0.000000 -0.544985 0.000000 +O 0.000000 0.738624 0.000000 +H 0.877367 -1.047049 0.000000 + diff --git a/tests/input/f2.zmt b/tests/input/f2.zmt new file mode 100644 index 00000000..0dee27c4 --- /dev/null +++ b/tests/input/f2.zmt @@ -0,0 +1,3 @@ +F +F 1 1.4119 + diff --git a/tests/input/h2o.log b/tests/input/h2o.log new file mode 100644 index 00000000..af43f127 --- /dev/null +++ b/tests/input/h2o.log @@ -0,0 +1,617 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 21009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Jan-2016 + ****************************************** + -------------------------- + # cc-pvdz gfprint pop=full + -------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=3,28=1/1; + 99/5=1,9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 0.751 0.194 0. + O 0. -0.388 0. + H -0.751 0.194 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.751000 0.194000 0.000000 + 2 8 0 0.000000 -0.388000 0.000000 + 3 1 0 -0.751000 0.194000 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 H 0.000000 + 2 O 0.950118 0.000000 + 3 H 1.502000 0.950118 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.751000 -0.465600 + 2 8 0 0.000000 0.000000 0.116400 + 3 1 0 0.000000 -0.751000 -0.465600 + --------------------------------------------------------------------- + Rotational constants (GHZ): 833.4921067 444.5516057 289.9198601 + Standard basis: CC-pVDZ (5D, 7F) + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + Atom O2 Shell 4 S 7 bf 6 - 6 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 5 S 7 bf 7 - 7 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 6 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.219964121868 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 7 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.219964121868 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.219964121868 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 9 D 1 bf 15 - 19 0.000000000000 0.000000000000 0.219964121868 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.2636625387 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 24 RedAO= T EigKep= 5.29D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=899045. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RHF) = -76.0270218692 A.U. after 10 cycles + NFock= 10 Conv=0.37D-08 -V/T= 2.0001 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + Alpha virt. eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + Alpha virt. eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + Alpha virt. eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + Alpha virt. eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + 1 1 H 1S -0.00028 0.19664 0.32943 -0.20637 0.00000 + 2 2S 0.00042 0.00987 0.08843 -0.03877 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 4 3PY 0.00059 -0.03777 -0.02324 0.03180 0.00000 + 5 3PZ -0.00050 0.02069 0.03278 0.00778 0.00000 + 6 2 O 1S 0.99709 -0.20851 0.00000 -0.07051 0.00000 + 7 2S 0.01533 0.44166 0.00000 0.15096 0.00000 + 8 3S -0.00262 0.37055 0.00000 0.35244 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.63093 + 10 4PY 0.00000 0.00000 0.49100 0.00000 0.00000 + 11 4PZ -0.00179 -0.08026 0.00000 0.54612 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.49530 + 13 5PY 0.00000 0.00000 0.21981 0.00000 0.00000 + 14 5PZ 0.00046 0.01423 0.00000 0.36440 0.00000 + 15 6D 0 0.00001 0.00126 0.00000 -0.01798 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01831 + 17 6D-1 0.00000 0.00000 -0.02712 0.00000 0.00000 + 18 6D+2 -0.00015 -0.00309 0.00000 0.00460 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00028 0.19664 -0.32943 -0.20637 0.00000 + 21 2S 0.00042 0.00987 -0.08843 -0.03877 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 23 3PY -0.00059 0.03777 -0.02324 -0.03180 0.00000 + 24 3PZ -0.00050 0.02069 -0.03278 0.00778 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + 1 1 H 1S -0.05736 0.02438 0.94544 0.77982 0.56148 + 2 2S -0.83228 1.45858 -0.67483 -0.54297 0.11259 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 3PY 0.01819 -0.02133 0.07599 0.30237 -0.08600 + 5 3PZ -0.01667 0.01785 -0.15491 -0.06066 0.24578 + 6 2 O 1S -0.08470 0.00000 0.00000 0.05179 0.04908 + 7 2S 0.07170 0.00000 0.00000 -0.25498 -0.11616 + 8 3S 1.00958 0.00000 0.00000 0.32136 -0.76806 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 -0.28107 -0.26539 0.00000 0.00000 + 11 4PZ -0.18794 0.00000 0.00000 0.33069 -0.75153 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 -0.67110 -0.47510 0.00000 0.00000 + 14 5PZ -0.33396 0.00000 0.00000 -0.01731 1.29116 + 15 6D 0 0.00754 0.00000 0.00000 0.00137 -0.01192 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.02180 -0.11235 0.00000 0.00000 + 18 6D+2 -0.01036 0.00000 0.00000 -0.10806 -0.00658 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05736 -0.02438 -0.94544 0.77982 0.56148 + 21 2S -0.83228 -1.45858 0.67483 -0.54297 0.11259 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01819 -0.02133 0.07599 -0.30237 0.08600 + 24 3PZ -0.01667 -0.01785 0.15491 -0.06066 0.24578 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + 1 1 H 1S 0.00000 -0.38329 0.33223 0.00000 0.00000 + 2 2S 0.00000 -0.83750 -0.21212 0.00000 0.00000 + 3 3PX 0.00072 0.00000 0.00000 0.68636 0.76853 + 4 3PY 0.00000 0.30080 -0.32477 0.00000 0.00000 + 5 3PZ 0.00000 -0.19091 -0.55042 0.00000 0.00000 + 6 2 O 1S 0.00000 0.00000 0.03828 0.00000 0.00000 + 7 2S 0.00000 0.00000 -0.52866 0.00000 0.00000 + 8 3S 0.00000 0.00000 0.51190 0.00000 0.00000 + 9 4PX -0.96763 0.00000 0.00000 0.00000 -0.03438 + 10 4PY 0.00000 -0.73129 0.00000 0.00000 0.00000 + 11 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 12 5PX 1.03124 0.00000 0.00000 0.00000 -0.62892 + 13 5PY 0.00000 1.77186 0.00000 0.00000 0.00000 + 14 5PZ 0.00000 0.00000 0.73469 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.11514 0.00000 0.00000 + 16 6D+1 0.00401 0.00000 0.00000 0.00000 -0.16015 + 17 6D-1 0.00000 -0.04687 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00231 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.13020 0.00000 + 20 3 H 1S 0.00000 0.38329 0.33223 0.00000 0.00000 + 21 2S 0.00000 0.83750 -0.21212 0.00000 0.00000 + 22 3PX 0.00072 0.00000 0.00000 -0.68636 0.76853 + 23 3PY 0.00000 0.30080 0.32477 0.00000 0.00000 + 24 3PZ 0.00000 0.19091 -0.55042 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + 1 1 H 1S -0.84001 -0.38827 -0.30714 -0.48425 0.00000 + 2 2S -0.39058 -0.09139 -0.32899 -0.15539 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 4 3PY 0.37339 -0.47886 0.72852 0.74408 0.00000 + 5 3PZ 0.02270 -0.69333 -0.55830 -0.53873 0.00000 + 6 2 O 1S -0.00133 0.00000 0.00000 -0.05007 0.00000 + 7 2S -1.59472 0.00000 0.00000 0.76301 0.00000 + 8 3S 3.05475 0.00000 0.00000 0.77692 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00794 + 10 4PY 0.00000 -0.00344 0.84802 0.00000 0.00000 + 11 4PZ -0.12317 0.00000 0.00000 -0.67503 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 -0.31702 + 13 5PY 0.00000 0.90137 0.15151 0.00000 0.00000 + 14 5PZ -0.96855 0.00000 0.00000 -0.17344 0.00000 + 15 6D 0 -0.11340 0.00000 0.00000 -0.05378 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 1.04510 + 17 6D-1 0.00000 0.03018 0.14264 0.00000 0.00000 + 18 6D+2 0.10791 0.00000 0.00000 0.22259 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.84001 0.38827 0.30714 -0.48425 0.00000 + 21 2S -0.39058 0.09139 0.32899 -0.15539 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 23 3PY -0.37339 -0.47886 0.72852 -0.74408 0.00000 + 24 3PZ 0.02270 0.69333 0.55830 -0.53873 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + 1 1 H 1S 0.00000 -0.31669 -1.26352 1.11159 + 2 2S 0.00000 -0.03908 -0.19214 0.29097 + 3 3PX -0.37623 0.00000 0.00000 0.00000 + 4 3PY 0.00000 0.35703 0.62282 -0.61226 + 5 3PZ 0.00000 0.31793 -0.49973 0.49729 + 6 2 O 1S 0.00000 -0.01447 -0.06182 0.00000 + 7 2S 0.00000 -0.15549 -0.15289 0.00000 + 8 3S 0.00000 0.57546 2.29321 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 0.00000 0.00000 -0.48554 + 11 4PZ 0.00000 -0.02517 -0.41868 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 0.00000 0.00000 -1.15446 + 14 5PZ 0.00000 -0.54861 -0.92743 0.00000 + 15 6D 0 0.00000 1.08916 0.13090 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 1.32912 + 18 6D+2 0.00000 0.17380 -1.16185 0.00000 + 19 6D-2 1.06901 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 -0.31669 -1.26352 -1.11159 + 21 2S 0.00000 -0.03908 -0.19214 -0.29097 + 22 3PX 0.37623 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.35703 -0.62282 -0.61226 + 24 3PZ 0.00000 0.31793 -0.49973 -0.49729 + Density Matrix: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.07815 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY -0.04329 -0.00732 0.00000 0.00596 + 5 3PZ 0.02653 0.00560 0.00000 -0.00259 0.00313 + 6 2 O 1S -0.05346 0.00219 0.00000 0.01245 -0.01072 + 7 2S 0.11138 -0.00297 0.00000 -0.02375 0.02061 + 8 3S 0.00027 -0.02001 0.00000 -0.00558 0.02082 + 9 4PX 0.00000 0.00000 0.03959 0.00000 0.00000 + 10 4PY 0.32350 0.08684 0.00000 -0.02282 0.03219 + 11 4PZ -0.25697 -0.04393 0.00000 0.04080 0.00517 + 12 5PX 0.00000 0.00000 0.03108 0.00000 0.00000 + 13 5PY 0.14483 0.03888 0.00000 -0.01022 0.01441 + 14 5PZ -0.14480 -0.02797 0.00000 0.02210 0.00626 + 15 6D 0 0.00792 0.00142 0.00000 -0.00124 -0.00023 + 16 6D+1 0.00000 0.00000 -0.00115 0.00000 0.00000 + 17 6D-1 -0.01787 -0.00480 0.00000 0.00126 -0.00178 + 18 6D+2 -0.00311 -0.00042 0.00000 0.00053 -0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05454 -0.03838 0.00000 -0.01267 -0.01667 + 21 2S -0.03838 -0.01244 0.00000 0.00090 -0.00599 + 22 3PX 0.00000 0.00000 0.00197 0.00000 0.00000 + 23 3PY 0.01267 -0.00090 0.00000 -0.00380 -0.00045 + 24 3PZ -0.01667 -0.00599 0.00000 0.00045 -0.00117 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.17489 0.43618 + 8 3S -0.20945 0.43364 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ -0.04710 0.09393 0.32547 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.62500 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.21586 + 14 5PZ -0.05640 0.12261 0.26740 0.00000 0.00000 + 15 6D 0 0.00204 -0.00431 -0.01174 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 -0.02311 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02663 + 18 6D+2 0.00033 -0.00134 0.00096 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05346 0.11138 0.00027 0.00000 -0.32350 + 21 2S 0.00219 -0.00297 -0.02001 0.00000 -0.08684 + 22 3PX 0.00000 0.00000 0.00000 0.03959 0.00000 + 23 3PY -0.01245 0.02375 0.00558 0.00000 -0.02282 + 24 3PZ -0.01072 0.02061 0.02082 0.00000 -0.03219 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.39573 0.00000 0.00000 0.26598 + 15 6D 0 -0.01984 0.00000 0.00000 -0.01306 0.00065 + 16 6D+1 0.00000 -0.01814 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 -0.01192 0.00000 0.00000 + 18 6D+2 0.00552 0.00000 0.00000 0.00327 -0.00017 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.25697 0.00000 -0.14483 -0.14480 0.00792 + 21 2S -0.04393 0.00000 -0.03888 -0.02797 0.00142 + 22 3PX 0.00000 0.03108 0.00000 0.00000 0.00000 + 23 3PY -0.04080 0.00000 -0.01022 -0.02210 0.00124 + 24 3PZ 0.00517 0.00000 -0.01441 0.00626 -0.00023 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01787 -0.00311 0.00000 0.37956 + 21 2S 0.00000 0.00480 -0.00042 0.00000 0.07815 + 22 3PX -0.00115 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00126 -0.00053 0.00000 0.04329 + 24 3PZ 0.00000 0.00178 -0.00006 0.00000 0.02653 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00732 0.00000 0.00596 + 24 3PZ 0.00560 0.00000 0.00259 0.00313 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.05352 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY 0.00000 0.00000 0.00000 0.00596 + 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00313 + 6 2 O 1S -0.00272 0.00014 0.00000 -0.00106 -0.00071 + 7 2S 0.03388 -0.00106 0.00000 0.00859 0.00577 + 8 3S 0.00013 -0.01302 0.00000 0.00173 0.00501 + 9 4PX 0.00000 0.00000 0.00793 0.00000 0.00000 + 10 4PY 0.07296 0.00727 0.00000 0.00370 0.00904 + 11 4PZ 0.04491 0.00285 0.00000 0.01146 -0.00009 + 12 5PX 0.00000 0.00000 0.01229 0.00000 0.00000 + 13 5PY 0.07135 0.01200 0.00000 -0.00079 0.00355 + 14 5PZ 0.05528 0.00669 0.00000 0.00545 0.00128 + 15 6D 0 0.00012 0.00000 0.00000 0.00022 0.00005 + 16 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 17 6D-1 0.00348 0.00010 0.00000 0.00020 0.00004 + 18 6D+2 0.00039 0.00001 0.00000 -0.00001 0.00001 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00681 -0.01195 0.00000 0.00209 0.00000 + 21 2S -0.01195 -0.00761 0.00000 -0.00016 0.00000 + 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 23 3PY 0.00209 -0.00016 0.00000 0.00099 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.03938 0.43618 + 8 3S -0.03850 0.34354 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.31329 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.10820 + 14 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00272 0.03388 0.00013 0.00000 0.07296 + 21 2S 0.00014 -0.00106 -0.01302 0.00000 0.00727 + 22 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 23 3PY -0.00106 0.00859 0.00173 0.00000 0.00370 + 24 3PZ -0.00071 0.00577 0.00501 0.00000 0.00904 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.19837 0.00000 0.00000 0.26598 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00065 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.04491 0.00000 0.07135 0.05528 0.00012 + 21 2S 0.00285 0.00000 0.01200 0.00669 0.00000 + 22 3PX 0.00000 0.01229 0.00000 0.00000 0.00000 + 23 3PY 0.01146 0.00000 -0.00079 0.00545 0.00022 + 24 3PZ -0.00009 0.00000 0.00355 0.00128 0.00005 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00348 0.00039 0.00000 0.37956 + 21 2S 0.00000 0.00010 0.00001 0.00000 0.05352 + 22 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 24 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00000 0.00000 0.00596 + 24 3PZ 0.00000 0.00000 0.00000 0.00313 + Gross orbital populations: + 1 + 1 1 H 1S 0.69619 + 2 2S 0.06760 + 3 3PX 0.02253 + 4 3PY 0.03835 + 5 3PZ 0.02702 + 6 2 O 1S 1.99870 + 7 2S 0.83469 + 8 3S 0.81580 + 9 4PX 1.12530 + 10 4PY 0.77630 + 11 4PZ 0.92601 + 12 5PX 0.82852 + 13 5PY 0.37705 + 14 5PZ 0.60175 + 15 6D 0 0.00141 + 16 6D+1 0.00113 + 17 6D-1 0.00912 + 18 6D+2 0.00085 + 19 6D-2 0.00000 + 20 3 H 1S 0.69619 + 21 2S 0.06760 + 22 3PX 0.02253 + 23 3PY 0.03835 + 24 3PZ 0.02702 + Condensed to atoms (all electrons): + 1 2 3 + 1 H 0.516491 0.368645 -0.033447 + 2 O 0.368645 7.559331 0.368645 + 3 H -0.033447 0.368645 0.516491 + Mulliken charges: + 1 + 1 H 0.148311 + 2 O -0.296621 + 3 H 0.148311 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 O 0.000000 + Electronic spatial extent (au): = 18.6306 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0504 Tot= 2.0504 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0170 YY= -4.1394 ZZ= -5.8813 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3377 YY= 1.5398 ZZ= -0.2021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2054 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3034 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2707 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8304 YYYY= -5.4619 ZZZZ= -5.7829 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0030 XXZZ= -1.8252 YYZZ= -1.5165 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.263662538697D+00 E-N=-1.992894401430D+02 KE= 7.601675874489D+01 + Symmetry A1 KE= 6.796065821176D+01 + Symmetry A2 KE= 2.830900309443D-35 + Symmetry B1 KE= 4.555880950352D+00 + Symmetry B2 KE= 3.500219582782D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.549199 29.200169 + 2 (A1)--O -1.340404 2.611477 + 3 (B2)--O -0.703024 1.750110 + 4 (A1)--O -0.568024 2.168683 + 5 (B1)--O -0.493693 2.277940 + 6 (A1)--V 0.186746 0.769854 + 7 (B2)--V 0.257291 0.751015 + 8 (B2)--V 0.794278 1.917220 + 9 (A1)--V 0.861426 2.258716 + 10 (A1)--V 1.163048 2.989486 + 11 (B1)--V 1.200386 3.667758 + 12 (B2)--V 1.252967 2.845942 + 13 (A1)--V 1.442943 2.225860 + 14 (A2)--V 1.478361 1.966785 + 15 (B1)--V 1.675760 2.128393 + 16 (A1)--V 1.865681 3.518334 + 17 (B2)--V 1.943242 2.337567 + 18 (B2)--V 2.469713 4.302650 + 19 (A1)--V 2.508646 4.514523 + 20 (B1)--V 3.292350 4.420288 + 21 (A2)--V 3.345753 4.501105 + 22 (A1)--V 3.520320 4.698046 + 23 (A1)--V 3.873260 5.467765 + 24 (B2)--V 4.156040 5.820990 + Total kinetic energy from orbitals= 7.601675874489D+01 + 1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz + gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0, + -0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM + SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0 + .9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. + Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Jan 4 23:00:03 2016. diff --git a/tests/input/h2o2.zmt b/tests/input/h2o2.zmt new file mode 100644 index 00000000..ea2bc08d --- /dev/null +++ b/tests/input/h2o2.zmt @@ -0,0 +1,11 @@ + o + o 1 oo + h 1 ho 2 hoo + h 2 ho 1 hoo 3 dih + +oo 1.475 +ho 0.95 +hoo 94.8 +dih 119.8 + + diff --git a/tests/input/h2s.xyz b/tests/input/h2s.xyz new file mode 100644 index 00000000..5a7c7ca4 --- /dev/null +++ b/tests/input/h2s.xyz @@ -0,0 +1,5 @@ +3 +H2S Geo: Experiment Mult: 1 symmetry: 18 +H 0.0 0.9569 0.9208 +H 0.0 -0.9569 0.9208 +S 0.0 0.0 0.0 diff --git a/tests/input/h3coh.xyz b/tests/input/h3coh.xyz new file mode 100644 index 00000000..789f37a3 --- /dev/null +++ b/tests/input/h3coh.xyz @@ -0,0 +1,8 @@ +6 +H3COH Geo: Experiment Mult: 1 symmetry: 18 +C -0.0503 0.6685 0.0 +H -1.0807 1.0417 0.0 +H 0.465 1.0417 0.8924 +H 0.465 1.0417 -0.8924 +H 0.8544 -1.0677 0.0 +O -0.0503 -0.7585 0.0 diff --git a/tests/input/hbo.gms.out b/tests/input/hbo.gms.out new file mode 100644 index 00000000..ab71c53f --- /dev/null +++ b/tests/input/hbo.gms.out @@ -0,0 +1,619 @@ +----- GAMESS execution script ----- +This job is running on host LPQLX15 +under operating system Linux at jeudi 16 avril 2015, 11:11:32 (UTC+0200) +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda1 464085784 81207016 359281456 19% / + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /usr/local/gamess/gamess.01.x HBO + + ****************************************************** + * GAMESS VERSION = 22 FEB 2006 (R5) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + ***************** AMD 64 BIT VERSION ***************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, + PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, + HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, + LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO + NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI + UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER + + EXECUTION OF GAMESS BEGUN Thu Apr 16 11:11:32 2015 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> + INPUT CARD> $CONTRL + INPUT CARD> RUNTYP=ENERGY + INPUT CARD> MULT=1 + INPUT CARD> SCFTYP=ROHF + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HCORE + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD> HBO + INPUT CARD>C1 + INPUT CARD>H 1.0 0. 0. 0. + INPUT CARD>S 3 + INPUT CARD> 1 18.7311370 0.0334946 + INPUT CARD> 2 2.8253944 0.2347269 + INPUT CARD> 3 0.6401217 0.8137573 + INPUT CARD>S 1 + INPUT CARD> 1 0.1612778 1.0000000 + INPUT CARD> + INPUT CARD>B 5.0 1.1660 0. 0. + INPUT CARD>S 4 + INPUT CARD> 1 330.7528500 0.0179942 + INPUT CARD> 2 49.8438650 0.1246937 + INPUT CARD> 3 11.1170540 0.4343354 + INPUT CARD> 4 2.9227243 0.5609794 + INPUT CARD>L 3 + INPUT CARD> 1 5.6812646 -0.1303871 0.0637429 + INPUT CARD> 2 1.4544046 -0.2514344 0.2761331 + INPUT CARD> 3 0.4283786 1.2051292 0.7773866 + INPUT CARD>L 1 + INPUT CARD> 1 0.1442192 1.0000000 1.0000000 + INPUT CARD> + INPUT CARD>B 8.0 2.3660 0. 0. + INPUT CARD>S 4 + INPUT CARD> 1 883.2728600 0.0175506 + INPUT CARD> 2 133.1292800 0.1228292 + INPUT CARD> 3 29.9064080 0.4348836 + INPUT CARD> 4 7.9786772 0.5600108 + INPUT CARD>L 3 + INPUT CARD> 1 16.1944470 -0.1134010 0.0685453 + INPUT CARD> 2 3.7800860 -0.1772865 0.3312254 + INPUT CARD> 3 1.0709836 1.1504079 0.7346079 + INPUT CARD>L 1 + INPUT CARD> 1 0.2838798 1.0000000 1.0000000 + INPUT CARD> + INPUT CARD> $END + + ..... DONE SETTING UP THE RUN ..... + 1000000 WORDS OF MEMORY AVAILABLE + + + RUN TITLE + --------- + HBO + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + H 1.0 0.0000000000 0.0000000000 0.0000000000 + B 5.0 2.2034205017 0.0000000000 0.0000000000 + B 8.0 4.4710916869 0.0000000000 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + H B B + + 1 H 0.0000000 1.1660000 * 2.3660000 * + 2 B 1.1660000 * 0.0000000 1.2000000 * + 3 B 2.3660000 * 1.2000000 * 0.0000000 + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + H + + 1 S 1 18.7311370 0.033494602358 + 1 S 2 2.8253944 0.234726916524 + 1 S 3 0.6401217 0.813757357284 + + 2 S 4 0.1612778 1.000000000000 + + B + + 3 S 5 330.7528500 0.017994199122 + 3 S 6 49.8438650 0.124693693914 + 3 S 7 11.1170540 0.434335378802 + 3 S 8 2.9227243 0.560979372621 + + 4 L 9 5.6812646 -0.130387101955 0.063742897507 + 4 L 10 1.4544046 -0.251434403769 0.276133089199 + 4 L 11 0.4283786 1.205129218067 0.777386569593 + + 5 L 12 0.1442192 1.000000000000 1.000000000000 + + B + + 6 S 13 883.2728600 0.017550600144 + 6 S 14 133.1292800 0.122829201010 + 6 S 15 29.9064080 0.434883603578 + 6 S 16 7.9786772 0.560010804607 + + 7 L 17 16.1944470 -0.113401005792 0.068545299729 + 7 L 18 3.7800860 -0.177286509055 0.331225398691 + 7 L 19 1.0709836 1.150407958755 0.734607897097 + + 8 L 20 0.2838798 1.000000000000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 8 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20 + NUMBER OF ELECTRONS = 14 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 + TOTAL NUMBER OF ATOMS = 3 + THE NUCLEAR REPULSION ENERGY IS 21.6977130101 + + THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. + + $CONTRL OPTIONS + --------------- + SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. + PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 20 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 CUTOFF = 1.0E-09 + MPTRAN = 0 DIRTRF = F + AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= F + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 20 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HCORE NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). + 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). + 3=A 4=A 5=A 6=A 7=A 8=A 9=A + 10=A 11=A 12=A 13=A 14=A 15=A 16=A + 17=A + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). + 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). + 3=A 4=A 5=A 6=A 7=A 8=A 9=A + 10=A 11=A 12=A 13=A 14=A 15=A 16=A + 17=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89392 WORDS OF MEMORY. + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 169 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 678 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1045 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3095 + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7058 + 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + --------------------------- + ROHF SCF CALCULATION + --------------------------- + + NUCLEAR ENERGY = 21.6977130101 + MAXIT = 30 NPUNCH= 2 MULT= 1 + EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-05 + ROHF CANONICALIZATION PARAMETERS + C-C O-O V-V + ALPHA -0.5000 0.5000 1.5000 + BETA 1.5000 0.5000 -0.5000 + SOSCF WILL OPTIMIZE 91 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 + MEMORY REQUIRED FOR UHF/ROHF STEP= 34446 WORDS. + + ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD + 1 0 -89.6780199978 -89.6780199978 13.802827629 0.000000000 + 2 1 -86.8672057689 2.8108142288 13.697658380 1.147034737 + 3 2 -90.7237904418 -3.8565846728 6.184375907 0.885015488 + 4 3 -88.5602746012 2.1635158406 6.139277282 0.784307787 + 5 0 -90.8787176080 -2.3184430069 2.371801774 0.897367372 + ---------------START SECOND ORDER SCF--------------- + 6 1 -99.6901335684 -8.8114159604 0.589370704 0.247448832 + 7 2 -99.6027127341 0.0874208344 0.282419417 0.261235193 + 8 3 -100.0104700579 -0.4077573239 0.097896975 0.028403161 + 9 4 -100.0166758568 -0.0062057989 0.041892588 0.022623440 + 10 5 -100.0185127886 -0.0018369318 0.005554114 0.004257220 + 11 6 -100.0185731832 -0.0000603946 0.002182788 0.001537483 + 12 7 -100.0185817542 -0.0000085710 0.000686329 0.000164155 + 13 8 -100.0185822279 -0.0000004737 0.000159733 0.000052231 + 14 9 -100.0185822583 -0.0000000304 0.000031771 0.000009807 + 15 10 -100.0185822589 -0.0000000006 0.000003729 0.000001197 + 16 11 -100.0185822589 -0.0000000000 0.000000462 0.000000205 + + ----------------- + DENSITY CONVERGED + ----------------- + + FINAL ROHF ENERGY IS -100.0185822589 AFTER 16 ITERATIONS + + -------------------- + SPIN SZ = 0.000 + S-SQUARED = -0.000 + -------------------- + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -20.5358 -7.6507 -1.3450 -0.6694 -0.6084 + A A A A A + 1 H 1 S 0.000344 -0.001283 0.014215 0.292154 0.137956 + 2 H 1 S 0.009984 0.010621 -0.040706 0.189877 0.183728 + 3 B 2 S 0.001078 0.993835 -0.103615 -0.167500 0.038365 + 4 B 2 S 0.003671 0.056948 0.125777 0.229996 -0.092389 + 5 B 2 X 0.000735 0.002873 0.178961 -0.173521 -0.351664 + 6 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 B 2 S 0.007386 -0.022682 0.028991 0.265728 0.011974 + 9 B 2 X 0.019131 0.008736 -0.072950 -0.150274 0.027354 + 10 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 O 3 S 0.992054 -0.001164 -0.212590 0.045561 -0.066200 + 13 O 3 S 0.053959 0.001671 0.432154 -0.104949 0.138600 + 14 O 3 X -0.002799 -0.001577 -0.143624 -0.191121 0.522743 + 15 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 O 3 S -0.038715 -0.006953 0.509977 -0.099891 0.303790 + 18 O 3 X 0.008857 0.005154 -0.052386 -0.130143 0.293535 + 19 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + + 6 7 8 9 10 + -0.5169 -0.5169 0.1699 0.1699 0.2267 + A A A A A + 1 H 1 S 0.000000 0.000000 0.000000 0.000000 -0.150419 + 2 H 1 S 0.000000 0.000000 0.000000 0.000000 -1.466998 + 3 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.144359 + 4 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.048306 + 5 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.139034 + 6 B 2 Y -0.083449 0.221695 0.137663 0.278557 0.000000 + 7 B 2 Z 0.221695 0.083449 0.278557 -0.137663 0.000000 + 8 B 2 S 0.000000 0.000000 0.000000 0.000000 2.027943 + 9 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.144405 + 10 B 2 Y -0.050412 0.133928 0.379815 0.768545 0.000000 + 11 B 2 Z 0.133928 0.050412 0.768545 -0.379815 0.000000 + 12 O 3 S 0.000000 0.000000 0.000000 0.000000 0.053464 + 13 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.086787 + 14 O 3 X 0.000000 0.000000 0.000000 0.000000 0.153448 + 15 O 3 Y -0.190568 0.506276 -0.136229 -0.275656 0.000000 + 16 O 3 Z 0.506276 0.190568 -0.275656 0.136229 0.000000 + 17 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.606405 + 18 O 3 X 0.000000 0.000000 0.000000 0.000000 0.320500 + 19 O 3 Y -0.148054 0.393331 -0.221558 -0.448317 0.000000 + 20 O 3 Z 0.393331 0.148054 -0.448317 0.221558 0.000000 + + 11 12 13 14 15 + 0.4316 0.7045 0.7045 0.7350 1.1048 + A A A A A + 1 H 1 S -0.197856 0.000000 0.000000 0.585371 -0.661822 + 2 H 1 S 2.428044 0.000000 0.000000 1.162180 1.538010 + 3 B 2 S 0.027852 0.000000 0.000000 0.045321 0.010878 + 4 B 2 S -0.331748 0.000000 0.000000 0.814476 1.936129 + 5 B 2 X 0.288153 0.000000 0.000000 -0.704191 0.333782 + 6 B 2 Y 0.000000 0.097971 1.207126 0.000000 0.000000 + 7 B 2 Z 0.000000 1.207126 -0.097971 0.000000 0.000000 + 8 B 2 S 0.216139 0.000000 0.000000 -1.451072 -1.909797 + 9 B 2 X 2.635346 0.000000 0.000000 2.283710 0.676105 + 10 B 2 Y 0.000000 -0.085320 -1.051252 0.000000 0.000000 + 11 B 2 Z 0.000000 -1.051252 0.085320 0.000000 0.000000 + 12 O 3 S 0.086152 0.000000 0.000000 0.027095 0.050912 + 13 O 3 S -0.030658 0.000000 0.000000 -0.048038 -0.187902 + 14 O 3 X 0.005711 0.000000 0.000000 -0.124028 0.248507 + 15 O 3 Y 0.000000 -0.002880 -0.035481 0.000000 0.000000 + 16 O 3 Z 0.000000 -0.035481 0.002880 0.000000 0.000000 + 17 O 3 S -1.936881 0.000000 0.000000 -0.740239 -0.345357 + 18 O 3 X 0.485099 0.000000 0.000000 -0.079803 0.535249 + 19 O 3 Y 0.000000 0.000732 0.009020 0.000000 0.000000 + 20 O 3 Z 0.000000 0.009020 -0.000732 0.000000 0.000000 + + 16 17 18 19 20 + 1.2423 1.3557 1.3557 1.4100 2.2399 + A A A A A + 1 H 1 S 0.719124 0.000000 0.000000 0.725323 -0.157789 + 2 H 1 S -1.191244 0.000000 0.000000 -0.477445 -1.225214 + 3 B 2 S 0.105177 0.000000 0.000000 -0.060885 -0.141177 + 4 B 2 S 0.511585 0.000000 0.000000 0.050787 -0.875118 + 5 B 2 X 1.035905 0.000000 0.000000 0.780799 -0.452459 + 6 B 2 Y 0.000000 0.002283 0.015609 0.000000 0.000000 + 7 B 2 Z 0.000000 0.015609 -0.002283 0.000000 0.000000 + 8 B 2 S 1.010217 0.000000 0.000000 0.112107 -0.746938 + 9 B 2 X -0.643431 0.000000 0.000000 -0.134607 -2.362585 + 10 B 2 Y 0.000000 -0.058566 -0.400461 0.000000 0.000000 + 11 B 2 Z 0.000000 -0.400461 0.058566 0.000000 0.000000 + 12 O 3 S 0.065107 0.000000 0.000000 0.020195 0.012799 + 13 O 3 S -0.268804 0.000000 0.000000 -0.067586 -1.977025 + 14 O 3 X -0.440790 0.000000 0.000000 0.885097 0.119422 + 15 O 3 Y 0.000000 -0.143987 -0.984542 0.000000 0.000000 + 16 O 3 Z 0.000000 -0.984542 0.143987 0.000000 0.000000 + 17 O 3 S -0.423279 0.000000 0.000000 -0.263857 4.377413 + 18 O 3 X 1.480677 0.000000 0.000000 -0.527277 -1.336333 + 19 O 3 Y 0.000000 0.174511 1.193260 0.000000 0.000000 + 20 O 3 Z 0.000000 1.193260 -0.174511 0.000000 0.000000 + ...... END OF ROHF CALCULATION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -179.7468005131 + TWO ELECTRON ENERGY = 58.0305052441 + NUCLEAR REPULSION ENERGY = 21.6977130101 + ------------------ + TOTAL ENERGY = -100.0185822589 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 58.0305052441 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -279.7201121919 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 21.6977130101 + ------------------ + TOTAL POTENTIAL ENERGY = -199.9918939377 + TOTAL KINETIC ENERGY = 99.9733116788 + VIRIAL RATIO (V/T) = 2.0004528267 + + ...... PI ENERGY ANALYSIS ...... + + ENERGY ANALYSIS: + FOCK ENERGY= -63.6857886983 + BARE H ENERGY= -179.7468005131 + ELECTRONIC ENERGY = -121.7162946057 + KINETIC ENERGY= 99.9733116788 + N-N REPULSION= 21.6977130101 + TOTAL ENERGY= -100.0185815956 + SIGMA PART(1+2)= -104.7962806542 + (K,V1,2)= 92.4442005381 -240.4183928275 43.1779116353 + PI PART(1+2)= -16.9200139514 + (K,V1,2)= 7.5291111407 -39.3017193643 14.8525942722 + SIGMA SKELETON, ERROR= -83.0985676441 -0.0000000000 + MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + ...... END OF PI ENERGY ANALYSIS ...... + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL + + 1 2 3 4 5 + + 2.000000 2.000000 2.000000 2.000000 2.000000 + + 1 0.000109 0.002431 -0.009540 0.732140 0.208060 + 2 0.004773 2.000884 0.269059 0.988894 0.366310 + 3 1.995118 -0.003315 1.740481 0.278967 1.425630 + + 6 7 + + 2.000000 2.000000 + + 1 0.000000 0.000000 + 2 0.420558 0.420558 + 3 1.579442 1.579442 + + ATOMIC SPIN POPULATION (ALPHA MINUS BETA) + ATOM MULL.POP. LOW.POP. + 1 H 0.000000 0.000000 + 2 B 0.000000 0.000000 + 3 B 0.000000 0.000000 + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 H 1 S 0.51411 0.47971 + 2 H 1 S 0.41909 0.48591 + 3 B 2 S 1.99770 1.98102 + 4 B 2 S 0.45972 0.43762 + 5 B 2 X 0.70045 0.64124 + 6 B 2 Y 0.25163 0.23600 + 7 B 2 Z 0.25163 0.23600 + 8 B 2 S 0.37344 0.43074 + 9 B 2 X 0.09860 0.36418 + 10 B 2 Y 0.16892 0.22234 + 11 B 2 Z 0.16892 0.22234 + 12 O 3 S 1.99590 1.99380 + 13 O 3 S 0.85319 0.83536 + 14 O 3 X 0.99185 0.94649 + 15 O 3 Y 0.86458 0.82908 + 16 O 3 Z 0.86458 0.82908 + 17 O 3 S 1.06945 0.76118 + 18 O 3 X 0.52649 0.64275 + 19 O 3 Y 0.71487 0.71259 + 20 O 3 Z 0.71487 0.71259 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 + + 1 0.5637982 + 2 0.3833280 3.4279422 + 3 -0.0139266 0.6597650 7.9499266 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 H 0.933200 0.066800 0.965622 0.034378 + 2 B 4.471035 0.528965 4.771474 0.228526 + 3 B 8.595765 -0.595765 8.262905 -0.262905 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.166 0.974 2 3 1.200 2.151 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 H 0.969 0.969 -0.000 + 2 B 3.125 3.125 -0.000 + 3 B 2.145 2.145 -0.000 + + ----------------------------------------- + ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) + ----------------------------------------- + SPIN DENS ALPHA DENS BETA DENS + 1 H 1.0 0.0000000 0.19961 0.19961 + 2 B 5.0 0.0000000 30.17561 30.17561 + 3 B 8.0 0.0000000 131.78303 131.78303 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 3.418988 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -3.311042 0.000000 0.000000 3.311042 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + 440000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 16 11:11:32 2015 + DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 0.029395 + 0.008325 = 0.037720 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +jeudi 16 avril 2015, 11:11:35 (UTC+0200) +Files used on the master node LPQLX15 were: +-rw-rw-r-- 1 razoa razoa 8438 avril 16 11:11 /tmp/gamess/HBO.dat +-rw-r--r-- 1 razoa razoa 1404 avril 16 11:11 /tmp/gamess/HBO.F05 +-rw-rw-r-- 1 razoa razoa 180016 avril 16 11:11 /tmp/gamess/HBO.F08 +-rw-rw-r-- 1 razoa razoa 4711680 avril 16 11:11 /tmp/gamess/HBO.F10 +0.104u 0.077s 0:03.22 5.2% 0+0k 0+16io 0pf+0w diff --git a/tests/input/hcn.xyz b/tests/input/hcn.xyz new file mode 100644 index 00000000..5d6ab08c --- /dev/null +++ b/tests/input/hcn.xyz @@ -0,0 +1,5 @@ +3 +HCN Geo: Experiment Mult: 1 symmetry: 14 +C 0.0 0.0 0.0 +H 0.0 0.0 1.064 +N 0.0 0.0 -1.156 diff --git a/tests/input/hco.xyz b/tests/input/hco.xyz new file mode 100644 index 00000000..7472d5f5 --- /dev/null +++ b/tests/input/hco.xyz @@ -0,0 +1,5 @@ +3 +HCO Geo: Experiment Mult: 2 symmetry: 15 +C 0.0 0.0 0.0 +H 1.08 0.0 0.0 +O -0.5899 1.0427 0.0 diff --git a/tests/input/n2.xyz b/tests/input/n2.xyz new file mode 100644 index 00000000..016732d8 --- /dev/null +++ b/tests/input/n2.xyz @@ -0,0 +1,4 @@ +2 +N2 Geo: Experiment Mult: 1 symmetry: 14 +N 0.0 0.0 0.5488 +N 0.0 0.0 -0.5488 diff --git a/tests/input/n2h4.zmt b/tests/input/n2h4.zmt new file mode 100644 index 00000000..a710a495 --- /dev/null +++ b/tests/input/n2h4.zmt @@ -0,0 +1,14 @@ + n + n 1 nn + h 1 hn 2 hnn + h 2 hn 1 hnn 3 dih4 + h 1 hn 2 hnn 4 dih5 + h 2 hn 1 hnn 3 dih5 + +nn 1.446 +hn 1.016 +hnn 106.0 +dih4 -54.38 +dih5 54.38 + + diff --git a/tests/input/nh3.xyz b/tests/input/nh3.xyz new file mode 100644 index 00000000..aa9a16d0 --- /dev/null +++ b/tests/input/nh3.xyz @@ -0,0 +1,6 @@ +4 +NH3 Geo: Experiment Mult: 1 symmetry: 10 +H 0.0 -0.9377 -0.3816 +H 0.8121 0.4689 -0.3816 +H -0.8121 0.4689 -0.3816 +N 0.0 0.0 0.0 diff --git a/tests/input/oh.xyz b/tests/input/oh.xyz new file mode 100644 index 00000000..86e7251b --- /dev/null +++ b/tests/input/oh.xyz @@ -0,0 +1,4 @@ +2 +OH Geo: Experiment Mult: 2 symmetry: 9 +H 0.0 0.0 0.9697 +O 0.0 0.0 0.0 diff --git a/tests/input/sih2_3b1.xyz b/tests/input/sih2_3b1.xyz new file mode 100644 index 00000000..4f33bd90 --- /dev/null +++ b/tests/input/sih2_3b1.xyz @@ -0,0 +1,5 @@ +3 +SiH2_3B1 Geo: Experiment Mult: 3 symmetry: 16 +H 0.0 1.273174 -0.665412 +H 0.0 -1.273174 -0.665412 +Si 0.0 0.0 0.095059 diff --git a/tests/input/sih3.xyz b/tests/input/sih3.xyz new file mode 100644 index 00000000..3f89f462 --- /dev/null +++ b/tests/input/sih3.xyz @@ -0,0 +1,6 @@ +4 +SiH3 Geo: Experiment Mult: 2 symmetry: 17 +H 0.0 1.3928 -0.382 +H 1.2062 -0.6964 -0.382 +H -1.2062 -0.6964 -0.382 +Si 0.0 0.0 0.0819 diff --git a/tests/input/so.xyz b/tests/input/so.xyz new file mode 100644 index 00000000..ee0e8641 --- /dev/null +++ b/tests/input/so.xyz @@ -0,0 +1,4 @@ +2 +SO Geo: Experiment Mult: 3 symmetry: 24 +O 0.0 0.0 1.4811 +S 0.0 0.0 0.0 diff --git a/tests/input/so2.xyz b/tests/input/so2.xyz new file mode 100644 index 00000000..a02e65f3 --- /dev/null +++ b/tests/input/so2.xyz @@ -0,0 +1,5 @@ +3 +SO2 Geo: Experiment Mult: 1 symmetry: 32 +O 0.0 1.2371 0.7215 +O 0.0 -1.2371 0.7215 +S 0.0 0.0 0.0