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mode 100644 src/selectors_cassd/NEED create mode 100644 src/selectors_cassd/README.rst create mode 100644 src/selectors_cassd/selectors.irp.f create mode 100644 src/selectors_full/NEED create mode 100644 src/selectors_full/README.rst create mode 100644 src/selectors_full/selectors.irp.f create mode 100644 src/selectors_utils/NEED create mode 100644 src/selectors_utils/README.rst create mode 100644 src/selectors_utils/e_corr_selectors.irp.f create mode 100644 src/selectors_utils/selectors.irp.f create mode 100644 src/selectors_utils/zmq.irp.f create mode 100644 src/single_ref_method/NEED create mode 100644 src/single_ref_method/README.rst create mode 100644 src/single_ref_method/generators.irp.f create mode 100644 src/tools/NEED create mode 100644 src/tools/README.rst create mode 100644 src/tools/diagonalize_h.irp.f create mode 100644 src/tools/fcidump.irp.f create mode 100644 src/tools/four_idx_transform.irp.f create mode 100644 src/tools/molden.irp.f create mode 100644 src/tools/print_bitmask.irp.f create mode 100644 src/tools/print_e_conv.irp.f create mode 100644 src/tools/print_wf.irp.f create mode 100644 src/tools/save_natorb.irp.f create mode 100644 src/tools/save_one_e_dm.irp.f create mode 100644 src/tools/save_ortho_mos.irp.f create mode 100644 src/tools/write_integrals_erf.irp.f create mode 100644 src/utils/NEED create mode 100644 src/utils/README.rst create mode 100644 src/utils/angular_integration.irp.f create mode 100644 src/utils/constants.include.F create mode 100644 src/utils/extrapolation.irp.f create mode 100644 src/utils/fortran_mmap.c create mode 100644 src/utils/integration.irp.f create mode 100644 src/utils/linear_algebra.irp.f create mode 100644 src/utils/map_functions.irp.f create mode 100644 src/utils/map_module.f90 create mode 100644 src/utils/memory.irp.f create mode 100644 src/utils/mmap.f90 create mode 100644 src/utils/need.irp.f create mode 100644 src/utils/one_e_integration.irp.f create mode 100644 src/utils/sort.irp.f create mode 100644 src/utils/transpose.irp.f create mode 100644 src/utils/util.irp.f create mode 100644 src/zmq/NEED create mode 100644 src/zmq/README.rst create mode 120000 src/zmq/f77_zmq.h create mode 100644 src/zmq/f77_zmq_module.f90 create mode 100644 src/zmq/put_get.irp.f create mode 100644 src/zmq/utils.irp.f create mode 100644 tests/.gitignore create mode 100644 tests/bats/common.bats.sh create mode 100755 tests/bats_to_sh.py create mode 100644 tests/input/c2h2.xyz create mode 100644 tests/input/ch4.xyz create mode 100644 tests/input/clf.xyz create mode 100644 tests/input/clo.xyz create mode 100644 tests/input/co2.xyz create mode 100644 tests/input/cu_nh3_4_2plus.gms.out create mode 100644 tests/input/dhno.xyz create mode 100644 tests/input/f2.zmt create mode 100644 tests/input/h2o.log create mode 100644 tests/input/h2o2.zmt create mode 100644 tests/input/h2s.xyz create mode 100644 tests/input/h3coh.xyz create mode 100644 tests/input/hbo.gms.out create mode 100644 tests/input/hcn.xyz create mode 100644 tests/input/hco.xyz create mode 100644 tests/input/n2.xyz create mode 100644 tests/input/n2h4.zmt create mode 100644 tests/input/nh3.xyz create mode 100644 tests/input/oh.xyz create mode 100644 tests/input/sih2_3b1.xyz create mode 100644 tests/input/sih3.xyz create mode 100644 tests/input/so.xyz create mode 100644 tests/input/so2.xyz 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 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO +vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO +vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization +wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms + +# ; vim::nowrap diff --git a/data/basis/3-21++g b/data/basis/3-21++g new file mode 100644 index 00000000..e70eb11d --- /dev/null +++ b/data/basis/3-21++g @@ -0,0 +1,466 @@ +HYDROGEN +S 2 + 1 5.4471780 0.1562850 + 2 0.8245470 0.9046910 +S 1 + 1 0.1831920 1.0000000 +S 1 + 1 0.0360000 1.0000000 + +LITHIUM +S 3 + 1 36.8382000 0.0696686 + 2 5.4817200 0.3813460 + 3 1.1132700 0.6817020 +S 2 + 1 0.5402050 -0.2631270 + 2 0.1022550 1.1433900 +P 2 + 1 0.5402050 0.1615460 + 2 0.1022550 0.9156630 +S 1 + 1 0.0285650 1.0000000 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