mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
Merge pull request #8 from kgasperich/dev
This commit is contained in:
Kevin Gasperich
GitHub
commit
7b62b1be2e
@ -13,12 +13,6 @@ dev:
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bugfix:
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A fork of the *master* on which the bug fixes are made.
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dev-lcpq:
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Toulouse development branch
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dev-lct:
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Paris development branch
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gh-pages:
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This is an independent branch, containing only the web site of QP2.
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44
INSTALL.rst
44
INSTALL.rst
@ -25,8 +25,8 @@ sets all the environment variables required for the normal operation of the
|
||||
Running this script will also tell you which external dependencies are missing
|
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and need to be installed.
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When all dependencies have been installed, ( the :command:`configure` will tell you)
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
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When all dependencies have been installed, ( the :command:`configure` will tell you)
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
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Requirements
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@ -36,7 +36,7 @@ Requirements
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- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
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- `GNU make`_
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- `Autoconf`_
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- `Python`_ > 2.6
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- `Python`_ > 3.0
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- |IRPF90| : Fortran code generator
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- |EZFIO| : Easy Fortran Input/Output library generator
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- |BLAS| and |LAPACK|
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@ -44,7 +44,7 @@ Requirements
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |OCaml| compiler with |OPAM| package manager
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- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
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- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
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- |Ninja| : a parallel build system
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@ -74,29 +74,29 @@ Help for installing external dependencies
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Using the :command:`configure` executable
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-----------------------------------------
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The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
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The command is to be used as follows:
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The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
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The command is to be used as follows:
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.. code:: bash
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./configure --install <package>
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The following packages are supported by the :command:`configure` installer:
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The following packages are supported by the :command:`configure` installer:
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* ninja
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* irpf90
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* zeromq
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* ninja
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* irpf90
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* zeromq
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* f77zmq
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* gmp
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* libcap
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* bwrap
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* ocaml ( :math:`\approx` 10 minutes)
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* ezfio
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* docopt
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* resultsFile
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* ezfio
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* docopt
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* resultsFile
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* bats
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Example:
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Example:
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.. code:: bash
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@ -115,7 +115,7 @@ Example:
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If the :command:`configure` executable fails to install a specific dependency
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-----------------------------------------------------------------------------
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If the :command:`configure` executable does not succeed to install a specific dependency,
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If the :command:`configure` executable does not succeed to install a specific dependency,
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
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@ -140,7 +140,7 @@ IRPF90
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------
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*IRPF90* is a Fortran code generator for programming using the Implicit Reference
|
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to Parameters (IRP) method.
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to Parameters (IRP) method.
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* Download the latest version of IRPF90
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here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
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@ -312,26 +312,26 @@ OCaml
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`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* If you use OCaml only with the |qp|, you can install the OPAM directory
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* If you use OCaml only with the |qp|, you can install the OPAM directory
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containing the compiler and all the installed libraries in the
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:file:`${QP_ROOT}/external` directory as
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.. code:: bash
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export OPAMROOT=${QP_ROOT}/external/opam
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* Run the installer
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.. code:: bash
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echo ${QP_ROOT}/bin
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${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
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The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
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directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
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use it as an answer to where :command:`opam` should be installed.
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* Install the OCaml compiler
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@ -370,11 +370,11 @@ Docopt
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*Docopt* is a Python package defining a command-line interface description language.
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If you have *pip* for Python2, you can do
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If you have *pip* for Python3, you can do
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.. code:: bash
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pip2 install --user docopt
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python3 -m pip install --user docopt
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Otherwise,
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14
REPLACE
14
REPLACE
@ -220,6 +220,11 @@ qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
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qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
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qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
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qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
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qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
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qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
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qp_name psi_energy_bielec -r psi_energy_two_e
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qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
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qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
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@ -239,6 +244,15 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
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qp_name write_mo_integrals --rename=write_mo_two_e_integrals
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qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
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qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
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qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
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qp_name mo_integrals_e_n -r mo_integrals_n_e
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qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
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qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
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qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
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qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
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qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e
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qp_name ao_ortho_canonical_coef_inv_complex -r ao_ortho_cano_coef_inv_cplx
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qp_name fock_operator_closed_shell_ref_bitmask -r fock_op_cshell_ref_bitmask
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qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bitmask_cplx
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@ -1,4 +1,4 @@
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#!/usr/bin/env python2
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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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"""
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@ -12,7 +12,7 @@ Usage:
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"""
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from __future__ import print_function
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import sys
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import os
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import subprocess
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@ -1,4 +1,4 @@
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#!/usr/bin/env python2
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#!/usr/bin/env python3
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"""
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convert output of GAMESS/GAU$$IAN to ezfio
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@ -22,7 +22,7 @@ try:
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QP_ROOT = os.environ["QP_ROOT"]
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QP_EZFIO = os.environ["QP_EZFIO"]
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except KeyError:
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print "Error: QP_ROOT environment variable not found."
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print("Error: QP_ROOT environment variable not found.")
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sys.exit(1)
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else:
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sys.path = [QP_EZFIO + "/Python",
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@ -30,10 +30,11 @@ else:
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QP_ROOT + "/install",
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QP_ROOT + "/scripts"] + sys.path
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from resultsFile import *
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try:
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from resultsFile import *
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except:
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print "Error: resultsFile Python library not installed"
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print("Error: resultsFile Python library not installed")
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sys.exit(1)
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@ -48,17 +49,17 @@ def write_ezfio(res, filename):
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# |_ | _ _ _|_ ._ _ ._ _
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# |_ | (/_ (_ |_ | (_) | | _>
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#
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print "Electrons\t...\t",
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print("Electrons\t...\t", end=' ')
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ezfio.set_electrons_elec_alpha_num(res.num_alpha)
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ezfio.set_electrons_elec_beta_num(res.num_beta)
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print "OK"
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print("OK")
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#
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# |\ | _ | _ o
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# | \| |_| (_ | (/_ |
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#
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print "Nuclei\t\t...\t",
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print("Nuclei\t\t...\t", end=' ')
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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@ -93,24 +94,23 @@ def write_ezfio(res, filename):
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# Transformt H1 into H
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import re
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p = re.compile(ur'(\d*)$')
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p = re.compile(r'(\d*)$')
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label = [p.sub("", x.name).capitalize() for x in res.geometry]
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ezfio.set_nuclei_nucl_label(label)
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|
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ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
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print "OK"
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print("OK")
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|
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# _
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# /\ _ _ |_) _. _ o _
|
||||
# /--\ (_) _> |_) (_| _> | _>
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||||
#
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||||
|
||||
print "AOS\t\t...\t",
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print("AOS\t\t...\t", end=' ')
|
||||
# ~#~#~#~ #
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||||
# I n i t #
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||||
# ~#~#~#~ #
|
||||
|
||||
import string
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at = []
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num_prim = []
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power_x = []
|
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@ -131,9 +131,9 @@ def write_ezfio(res, filename):
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at.append(i + 1)
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num_prim.append(len(b.prim))
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s = b.sym
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power_x.append(string.count(s, "x"))
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power_y.append(string.count(s, "y"))
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power_z.append(string.count(s, "z"))
|
||||
power_x.append(str.count(s, "x"))
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||||
power_y.append(str.count(s, "y"))
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power_z.append(str.count(s, "z"))
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coefficient.append(b.coef)
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exponent.append([p.expo for p in b.prim])
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@ -175,14 +175,14 @@ def write_ezfio(res, filename):
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ezfio.set_ao_basis_ao_expo(expo)
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ezfio.set_ao_basis_ao_basis("Read by resultsFile")
|
||||
|
||||
print "OK"
|
||||
print("OK")
|
||||
|
||||
# _
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||||
# |\/| _ _ |_) _. _ o _
|
||||
# | | (_) _> |_) (_| _> | _>
|
||||
#
|
||||
|
||||
print "MOS\t\t...\t",
|
||||
print("MOS\t\t...\t", end=' ')
|
||||
# ~#~#~#~ #
|
||||
# I n i t #
|
||||
# ~#~#~#~ #
|
||||
@ -205,9 +205,9 @@ def write_ezfio(res, filename):
|
||||
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)
|
||||
closed = [x[1] for x in closed]
|
||||
active = [x[1] for x in active]
|
||||
virtual = [x[1] for x in virtual]
|
||||
MOindices = closed + active + virtual
|
||||
|
||||
MOs = []
|
||||
@ -223,7 +223,7 @@ def write_ezfio(res, filename):
|
||||
MOmap[i] = MOindices.index(i)
|
||||
|
||||
energies = []
|
||||
for i in xrange(mo_num):
|
||||
for i in range(mo_num):
|
||||
energies.append(MOs[i].eigenvalue)
|
||||
|
||||
if res.occ_num is not None:
|
||||
@ -237,11 +237,11 @@ def write_ezfio(res, filename):
|
||||
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)):
|
||||
for i in range(len(sym)):
|
||||
sym[MOmap[i]] = sym0[i]
|
||||
|
||||
MoMatrix = []
|
||||
for i in xrange(len(MOs)):
|
||||
for i in range(len(MOs)):
|
||||
m = MOs[i]
|
||||
for coef in m.vector:
|
||||
MoMatrix.append(coef)
|
||||
@ -256,10 +256,10 @@ def write_ezfio(res, filename):
|
||||
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("OK")
|
||||
|
||||
|
||||
print "Pseudos\t\t...\t",
|
||||
print("Pseudos\t\t...\t", end=' ')
|
||||
try:
|
||||
lmax = 0
|
||||
nucl_charge_remove = []
|
||||
@ -327,7 +327,7 @@ def write_ezfio(res, filename):
|
||||
else:
|
||||
ezfio.set_pseudo_do_pseudo(True)
|
||||
|
||||
print "OK"
|
||||
print("OK")
|
||||
|
||||
|
||||
|
||||
@ -335,7 +335,7 @@ def write_ezfio(res, filename):
|
||||
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)
|
||||
# file_path = os.path.abspath(file_path)
|
||||
return file_path
|
||||
|
||||
|
||||
@ -354,15 +354,15 @@ if __name__ == '__main__':
|
||||
except:
|
||||
raise
|
||||
else:
|
||||
print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
|
||||
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
|
||||
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)."""
|
||||
the MOs are read from output files (not enough precision in output).""")
|
||||
|
||||
|
||||
28
bin/qp_name
28
bin/qp_name
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
"""
|
||||
Displays the names of all the files in which the provider/subroutine/function
|
||||
@ -30,7 +30,7 @@ try:
|
||||
from docopt import docopt
|
||||
from qp_path import QP_SRC, QP_ROOT
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
print("source .quantum_package.rc")
|
||||
raise
|
||||
|
||||
|
||||
@ -38,7 +38,7 @@ def main(arguments):
|
||||
"""Main function"""
|
||||
|
||||
# Check that name exist in */IRPF90_man
|
||||
print "Checking that name exists..."
|
||||
print("Checking that name exists...")
|
||||
all_modules = os.listdir(QP_SRC)
|
||||
|
||||
f = arguments["<name>"]+".l"
|
||||
@ -52,21 +52,21 @@ def main(arguments):
|
||||
if found: break
|
||||
|
||||
if not found:
|
||||
print "Error:"
|
||||
print "The variable/subroutine/function \""+arguments["<name>"] \
|
||||
+ "\" was not found in the sources."
|
||||
print "Did you compile the code at the root?"
|
||||
print "Continue? [y/N] ",
|
||||
print("Error:")
|
||||
print("The variable/subroutine/function \""+arguments["<name>"] \
|
||||
+ "\" was not found in the sources.")
|
||||
print("Did you compile the code at the root?")
|
||||
print("Continue? [y/N] ", end=' ')
|
||||
cont = sys.stdin.read(1).strip() in ["y", "Y"]
|
||||
if not cont:
|
||||
print "Aborted"
|
||||
print("Aborted")
|
||||
sys.exit(1)
|
||||
|
||||
# Now search in all the files
|
||||
if arguments["--rename"]:
|
||||
print "Replacing..."
|
||||
print("Replacing...")
|
||||
else:
|
||||
print "Searching..."
|
||||
print("Searching...")
|
||||
|
||||
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
|
||||
|
||||
@ -84,15 +84,15 @@ def main(arguments):
|
||||
with open(filename, "r") as f:
|
||||
f_in = f.read()
|
||||
if name.search(f_in):
|
||||
print filename
|
||||
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"
|
||||
print("Done")
|
||||
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
|
||||
print >>f, "qp_name "+" ".join(sys.argv[1:])
|
||||
print("qp_name "+" ".join(sys.argv[1:]), file=f)
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Usage:
|
||||
@ -43,9 +43,9 @@ try:
|
||||
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)
|
||||
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):
|
||||
@ -58,7 +58,7 @@ def save_new_module(path, l_child):
|
||||
try:
|
||||
os.makedirs(path)
|
||||
except OSError:
|
||||
print "The module ({0}) already exists...".format(path)
|
||||
print("The module ({0}) already exists...".format(path))
|
||||
sys.exit(1)
|
||||
|
||||
with open(os.path.join(path, "NEED"), "w") as f:
|
||||
@ -105,7 +105,7 @@ def main(arguments):
|
||||
if arguments["list"]:
|
||||
if arguments["--repositories"]:
|
||||
for repo in get_repositories():
|
||||
print repo
|
||||
print(repo)
|
||||
|
||||
else:
|
||||
# Search in QP_PLUGINS all directories with a NEED file
|
||||
@ -121,7 +121,7 @@ def main(arguments):
|
||||
for (x, y) in l_tmp:
|
||||
d_tmp[x] = y
|
||||
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
|
||||
l_repository = d_tmp.keys()
|
||||
l_repository = list(d_tmp.keys())
|
||||
if l_repository == []:
|
||||
l_result = []
|
||||
else:
|
||||
@ -142,7 +142,7 @@ def main(arguments):
|
||||
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])
|
||||
print("%-30s %-30s"%(module, repo_of_plugin[module]))
|
||||
|
||||
|
||||
if arguments["create"]:
|
||||
@ -159,29 +159,29 @@ def main(arguments):
|
||||
|
||||
path = os.path.join(QP_PLUGINS, repository, name)
|
||||
|
||||
print "Created plugin:"
|
||||
print path, '\n'
|
||||
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)
|
||||
print("Error: {0} is not a valid module.".format(children))
|
||||
sys.exit(1)
|
||||
|
||||
print "Needed modules:"
|
||||
print l_children, '\n'
|
||||
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("This corresponds to using the following modules:")
|
||||
print(l_children + m_instance.l_descendant_unique(l_children), '\n')
|
||||
|
||||
print "Which is reduced to:"
|
||||
print("Which is reduced to:")
|
||||
l_child_reduce = m_instance.l_reduce_tree(l_children)
|
||||
print l_child_reduce, '\n'
|
||||
print(l_child_reduce, '\n')
|
||||
|
||||
print "Installation",
|
||||
print("Installation", end=' ')
|
||||
save_new_module(path, l_child_reduce)
|
||||
|
||||
print " [ OK ]"
|
||||
print ""
|
||||
print(" [ OK ]")
|
||||
print("")
|
||||
arguments["create"] = False
|
||||
arguments["install"] = True
|
||||
main(arguments)
|
||||
@ -228,7 +228,7 @@ def main(arguments):
|
||||
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()
|
||||
l_repository = list(d_repo.keys())
|
||||
|
||||
d_plugin = get_dict_child(l_repository)
|
||||
|
||||
@ -236,7 +236,7 @@ def main(arguments):
|
||||
d_child.update(d_plugin)
|
||||
|
||||
normalize_case = {}
|
||||
for name in d_local.keys() + d_plugin.keys():
|
||||
for name in list(d_local.keys()) + list(d_plugin.keys()):
|
||||
normalize_case[name.lower()] = name
|
||||
|
||||
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
|
||||
@ -244,7 +244,7 @@ def main(arguments):
|
||||
for name in l_name:
|
||||
|
||||
if name in d_local:
|
||||
print "{0} Is already installed".format(name)
|
||||
print("{0} Is already installed".format(name))
|
||||
|
||||
l_module_descendant = get_l_module_descendant(d_child, l_name)
|
||||
|
||||
@ -252,10 +252,10 @@ def main(arguments):
|
||||
|
||||
if l_module_to_cp:
|
||||
|
||||
print "Required dependencies:"
|
||||
print l_module_to_cp
|
||||
print("Required dependencies:")
|
||||
print(l_module_to_cp)
|
||||
|
||||
print "Installation...",
|
||||
print("Installation...", end=' ')
|
||||
|
||||
for module_to_cp in l_module_to_cp:
|
||||
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
|
||||
@ -269,10 +269,10 @@ def main(arguments):
|
||||
subprocess.check_call([install])
|
||||
os.chdir(wd)
|
||||
except OSError:
|
||||
print "The src directory is broken. Please remove %s" % des
|
||||
print("The src directory is broken. Please remove %s" % des)
|
||||
raise
|
||||
subprocess.check_call(["qp_create_ninja", "update"])
|
||||
print "[ OK ]"
|
||||
print("[ OK ]")
|
||||
|
||||
elif arguments["uninstall"]:
|
||||
|
||||
@ -285,17 +285,17 @@ def main(arguments):
|
||||
l_failed = [name for name in l_name if name not in d_local]
|
||||
|
||||
if l_failed:
|
||||
print "Plugins not installed:"
|
||||
print("Plugins not installed:")
|
||||
for name in sorted(l_failed):
|
||||
print "%s" % name
|
||||
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
|
||||
print("Removing plugins:")
|
||||
print(l_name_to_remove)
|
||||
|
||||
for module in set(l_name_to_remove):
|
||||
|
||||
@ -310,7 +310,7 @@ def main(arguments):
|
||||
try:
|
||||
os.unlink(os.path.join(QP_SRC, module))
|
||||
except OSError:
|
||||
print "%s is a core module which can't be removed" % module
|
||||
print("%s is a core module which can't be removed" % module)
|
||||
|
||||
|
||||
elif arguments["update"]:
|
||||
@ -321,7 +321,7 @@ def main(arguments):
|
||||
l_repositories = get_repositories()
|
||||
|
||||
for repo in l_repositories:
|
||||
print "Updating ", repo
|
||||
print("Updating ", repo)
|
||||
os.chdir(os.path.join(QP_PLUGINS,repo))
|
||||
git_cmd=["git", "pull"]
|
||||
subprocess.check_call(git_cmd)
|
||||
|
||||
@ -95,6 +95,8 @@ qp set_file $ezfio
|
||||
if [[ $dets -eq 1 ]] ; then
|
||||
rm --force -- ${ezfio}/determinants/n_det
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
||||
rm --force -- ${ezfio}/determinants/n_det_qp_edit
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
||||
fi
|
||||
|
||||
if [[ $mos -eq 1 ]] ; then
|
||||
@ -110,7 +112,7 @@ 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_n_e 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
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
|
||||
"""
|
||||
@ -49,7 +49,7 @@ import os.path
|
||||
try:
|
||||
import qp_path
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
print("source .quantum_package.rc")
|
||||
raise
|
||||
|
||||
from docopt import docopt
|
||||
@ -102,7 +102,7 @@ def main(arguments):
|
||||
mo_num = ezfio.mo_basis_mo_num
|
||||
|
||||
if arguments["--query"]:
|
||||
print n_frozen
|
||||
print(n_frozen)
|
||||
sys.exit(0)
|
||||
|
||||
if n_frozen == 0:
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
|
||||
"""
|
||||
@ -23,7 +23,7 @@ import os.path
|
||||
try:
|
||||
import qp_path
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
print("source .quantum_package.rc")
|
||||
raise
|
||||
|
||||
from docopt import docopt
|
||||
@ -62,7 +62,7 @@ def main(arguments):
|
||||
mo_num = ezfio.mo_basis_mo_num
|
||||
|
||||
if arguments["--query"]:
|
||||
print n_frozen
|
||||
print(n_frozen)
|
||||
sys.exit(0)
|
||||
|
||||
if n_frozen == 0:
|
||||
|
||||
18
bin/qp_test
18
bin/qp_test
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
|
||||
"""
|
||||
@ -21,8 +21,8 @@ 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`)"
|
||||
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
|
||||
print("(`source ${QP_ROOT}/quantum_package.rc`)")
|
||||
sys.exit(1)
|
||||
|
||||
|
||||
@ -54,11 +54,11 @@ def main(arguments):
|
||||
os.chdir(QP_TESTS)
|
||||
|
||||
for bats_file in l_bats:
|
||||
print ""
|
||||
print "-~-~-~-~-~-~"
|
||||
print ""
|
||||
print "Running tests for %s"%(bats_file)
|
||||
print ""
|
||||
print("")
|
||||
print("-~-~-~-~-~-~")
|
||||
print("")
|
||||
print("Running tests for %s"%(bats_file))
|
||||
print("")
|
||||
if arguments["-v"]:
|
||||
p = None
|
||||
if arguments["TEST"]:
|
||||
@ -66,7 +66,7 @@ def main(arguments):
|
||||
else:
|
||||
test = ""
|
||||
try:
|
||||
os.system(test+" python2 bats_to_sh.py "+bats_file+
|
||||
os.system(test+" python3 bats_to_sh.py "+bats_file+
|
||||
"| bash")
|
||||
except:
|
||||
if p:
|
||||
|
||||
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
|
||||
# -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 -Wuninitialized
|
||||
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
|
||||
@ -9,14 +9,14 @@
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32
|
||||
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
|
||||
@ -39,7 +39,7 @@ FCFLAGS : -mavx -O2 -ip -ftz -g
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
|
||||
@ -9,14 +9,14 @@
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||
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
|
||||
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
|
||||
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
||||
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
||||
|
||||
|
||||
# Debugging flags
|
||||
|
||||
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
|
||||
|
||||
|
||||
# Profiling flags
|
||||
@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
||||
|
||||
|
||||
# Debugging flags
|
||||
@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
# -fpe0 : All floating point exaceptions
|
||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
||||
# -msse4.2 : Valgrind needs a very simple x86 executable
|
||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
|
||||
FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
|
||||
|
||||
|
||||
# OpenMP flags
|
||||
|
||||
@ -1,63 +0,0 @@
|
||||
# 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 : -march=core-avx2 -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -march=core-avx2 -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
|
||||
|
||||
@ -9,14 +9,14 @@
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||
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
|
||||
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
||||
|
||||
|
||||
# Debugging flags
|
||||
|
||||
@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
|
||||
# -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
|
||||
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||
|
||||
|
||||
# OpenMP flags
|
||||
|
||||
19
configure
vendored
19
configure
vendored
@ -17,18 +17,18 @@ export CC=gcc
|
||||
|
||||
# /!\ When updating version, update also etc files
|
||||
|
||||
EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
|
||||
EZFIO_TGZ="EZFIO.2.0.2.tar.gz"
|
||||
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
|
||||
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
|
||||
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
|
||||
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
|
||||
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
|
||||
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
|
||||
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
|
||||
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz"
|
||||
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
|
||||
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
|
||||
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
|
||||
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
|
||||
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
|
||||
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
|
||||
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
|
||||
|
||||
@ -154,7 +154,7 @@ function find_exe() {
|
||||
}
|
||||
|
||||
function find_python_lib() {
|
||||
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||
python3 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||
}
|
||||
|
||||
function find_lib() {
|
||||
@ -278,6 +278,8 @@ EOF
|
||||
|
||||
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
||||
execute << EOF
|
||||
export CC=gcc
|
||||
export CXX=g++
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file zeromq.tar.gz
|
||||
rm zeromq.tar.gz
|
||||
@ -326,8 +328,8 @@ EOF
|
||||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
#
|
||||
# opam switch create ocaml-base-compiler.4.07.1
|
||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||
# opam switch create ocaml-base-compiler.4.10.0
|
||||
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
|
||||
|
||||
eval $(opam env)
|
||||
opam install -y ${OCAML_PACKAGES} || exit 1
|
||||
@ -346,15 +348,16 @@ EOF
|
||||
EOF
|
||||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
|
||||
# opam switch create ocaml-base-compiler.4.10.0 || exit 1
|
||||
|
||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
|
||||
eval $(opam env)
|
||||
execute << EOF
|
||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||
EOF
|
||||
fi
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = bse ]] ; then
|
||||
|
||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
||||
|
||||
694
data/basis/2zapa-nr
Normal file
694
data/basis/2zapa-nr
Normal file
@ -0,0 +1,694 @@
|
||||
!----------------------------------------------------------------------
|
||||
! Basis Set Exchange
|
||||
! Version v0.8.12
|
||||
! https://www.basissetexchange.org
|
||||
!----------------------------------------------------------------------
|
||||
! Basis set: 2ZaPa-NR
|
||||
! Description: Double Zeta augmented + polarization (nonrelativistic)
|
||||
! Role: orbital
|
||||
! Version: 1 (Data from Supplemental Information of publications)
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
S 4
|
||||
1 0.1298677400E+02 0.1972161440E-01
|
||||
2 0.1960089000E+01 0.1380691300E+00
|
||||
3 0.4442700000E+00 0.4784779630E+00
|
||||
4 0.1218710000E+00 0.5008373120E+00
|
||||
S 1
|
||||
1 0.1406792384E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3124407641E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8111606153E+00 0.1000000000E+01
|
||||
|
||||
HELIUM
|
||||
S 5
|
||||
1 0.9801372830E+02 0.7586225690E-02
|
||||
2 0.1475700946E+02 0.5487230740E-01
|
||||
3 0.3317613389E+01 0.2207809160E+00
|
||||
4 0.8739514321E+00 0.4874323260E+00
|
||||
5 0.2445736623E+00 0.3974345400E+00
|
||||
S 1
|
||||
1 0.6844347900E-00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2280097319E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1365291063E+01 0.1000000000E+01
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 0.3657435440E+03 0.4356163519E-02
|
||||
2 0.5487759300E+02 0.3163758177E-01
|
||||
3 0.1269418300E+02 0.1422789030E+00
|
||||
4 0.3442664000E+01 0.3880104214E+00
|
||||
5 0.1059143000E+01 0.4901731100E+00
|
||||
6 0.3155200000E+00 0.1090884707E+00
|
||||
S 3
|
||||
1 0.1059143000E+01 -0.7386141829E-01
|
||||
2 0.3155200000E+00 -0.1038627878E-01
|
||||
3 0.4751800000E-01 0.1021752008E+01
|
||||
S 1
|
||||
1 0.6386889034E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9018346536E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.5658230000E+00 0.7325499503E-01
|
||||
2 0.1049000000E+00 0.4260174382E+00
|
||||
3 0.2896300000E-01 0.6554857463E+00
|
||||
P 1
|
||||
1 0.2620032560E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7996715000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1218831751E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.8693164010E+03 0.3061668346E-02
|
||||
2 0.1315873490E+03 0.2340412821E-01
|
||||
3 0.2943462500E+02 0.1103608882E+00
|
||||
4 0.8283441000E+01 0.3218803090E+00
|
||||
5 0.2566731000E+01 0.5205478277E+00
|
||||
6 0.7965380000E+00 0.1812061077E+00
|
||||
S 5
|
||||
1 0.8283441000E+01 -0.5818503344E-02
|
||||
2 0.2566731000E+01 -0.4921179071E-01
|
||||
3 0.7965380000E+00 -0.9952253544E-01
|
||||
4 0.2365810000E+00 0.4212412345E+00
|
||||
5 0.6826000000E-01 0.7068984290E+00
|
||||
S 1
|
||||
1 0.6529029979E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1969485100E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
2 0.1091143370E+03 0.4195722347E-01
|
||||
3 0.3429081400E+02 0.1724550489E+00
|
||||
4 0.1241350700E+02 0.3996628618E+00
|
||||
5 0.4700524000E+01 0.4564647737E+00
|
||||
6 0.1747099000E+01 0.1292381689E+00
|
||||
P 6
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
3 0.4700524000E+01 -0.2483474690E-01
|
||||
4 0.1747099000E+01 0.1590366970E+00
|
||||
5 0.6080710000E+00 0.5609591239E+00
|
||||
6 0.1890840000E+00 0.4336519009E+00
|
||||
P 1
|
||||
1 0.1004779280E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5879701400E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1842774737E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7211428877E+00 0.1000000000E+01
|
||||
$END
|
||||
|
||||
|
||||
|
||||
955
data/basis/2zapa-nr-cv
Normal file
955
data/basis/2zapa-nr-cv
Normal file
@ -0,0 +1,955 @@
|
||||
!----------------------------------------------------------------------
|
||||
! Basis Set Exchange
|
||||
! Version v0.8.12
|
||||
! https://www.basissetexchange.org
|
||||
!----------------------------------------------------------------------
|
||||
! Basis set: 2ZaPa-NR-CV
|
||||
! Description: Double zeta augmented +polarization (nonrelativistic +
|
||||
! core-valence)
|
||||
! Role: orbital
|
||||
! Version: 1 (Data from Supplemental Information of publications
|
||||
! (modified))
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
S 4
|
||||
1 0.1298677400E+02 0.1972161440E-01
|
||||
2 0.1960089000E+01 0.1380691300E+00
|
||||
3 0.4442700000E+00 0.4784779630E+00
|
||||
4 0.1218710000E+00 0.5008373120E+00
|
||||
S 1
|
||||
1 0.1406792384E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3124407641E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8111606153E+00 0.1000000000E+01
|
||||
|
||||
HELIUM
|
||||
S 5
|
||||
1 0.9801372830E+02 0.7586225690E-02
|
||||
2 0.1475700946E+02 0.5487230740E-01
|
||||
3 0.3317613389E+01 0.2207809160E+00
|
||||
4 0.8739514321E+00 0.4874323260E+00
|
||||
5 0.2445736623E+00 0.3974345400E+00
|
||||
S 1
|
||||
1 0.6844347900E-00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2280097319E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1365291063E+01 0.1000000000E+01
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 0.3657435440E+03 0.4356163519E-02
|
||||
2 0.5487759300E+02 0.3163758177E-01
|
||||
3 0.1269418300E+02 0.1422789030E+00
|
||||
4 0.3442664000E+01 0.3880104214E+00
|
||||
5 0.1059143000E+01 0.4901731100E+00
|
||||
6 0.3155200000E+00 0.1090884707E+00
|
||||
S 3
|
||||
1 0.1059143000E+01 -0.7386141829E-01
|
||||
2 0.3155200000E+00 -0.1038627878E-01
|
||||
3 0.4751800000E-01 0.1021752008E+01
|
||||
S 1
|
||||
1 0.2383933700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4806905000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5540860000E+00 1.0000000
|
||||
S 1
|
||||
1 0.6386889034E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9018346536E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.5658230000E+00 0.7325499503E-01
|
||||
2 0.1049000000E+00 0.4260174382E+00
|
||||
3 0.2896300000E-01 0.6554857463E+00
|
||||
P 1
|
||||
1 0.8269898000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2071170000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2329490000E+00 1.0000000
|
||||
P 1
|
||||
1 0.2620032560E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7996715000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1218831751E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.8693164010E+03 0.3061668346E-02
|
||||
2 0.1315873490E+03 0.2340412821E-01
|
||||
3 0.2943462500E+02 0.1103608882E+00
|
||||
4 0.8283441000E+01 0.3218803090E+00
|
||||
5 0.2566731000E+01 0.5205478277E+00
|
||||
6 0.7965380000E+00 0.1812061077E+00
|
||||
S 5
|
||||
1 0.8283441000E+01 -0.5818503344E-02
|
||||
2 0.2566731000E+01 -0.4921179071E-01
|
||||
3 0.7965380000E+00 -0.9952253544E-01
|
||||
4 0.2365810000E+00 0.4212412345E+00
|
||||
5 0.6826000000E-01 0.7068984290E+00
|
||||
S 1
|
||||
1 0.4510395900E+02 1.0000000
|
||||
S 1
|
||||
1 0.9046168000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7685220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.6529029979E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1969485100E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.1546231000E+02 1.0000000
|
||||
P 1
|
||||
1 0.3944768000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2349450000E+00 1.0000000
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.4319623100E+02 1.0000000
|
||||
S 1
|
||||
1 0.2718021000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5486050000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.2476782100E+02 1.0000000
|
||||
P 1
|
||||
1 0.6365566000E+01 1.0000000
|
||||
P 1
|
||||
1 0.59869000000E+00 1.0000000
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.6366291800E+02 1.0000000
|
||||
S 1
|
||||
1 0.4055751000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7971800000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.3649062000E+02 1.0000000
|
||||
P 1
|
||||
1 0.9449406000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1221640000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.8618671600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5541368000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1087540000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.5042692800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1311195400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1725500000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.1116301760E+03 1.0000000
|
||||
S 1
|
||||
1 0.7235349000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1461800000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.6642733800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1731429000E+02 1.0000000
|
||||
P 1
|
||||
1 0.2222690000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.1386982750E+03 1.0000000
|
||||
S 1
|
||||
1 0.9023519000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1867700000E+01 1.0000000
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.8467565300E+02 1.0000000
|
||||
P 1
|
||||
1 0.2212758400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2844900000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.1687700700E+03 1.0000000
|
||||
S 1
|
||||
1 0.1102362300E+02 1.0000000
|
||||
S 1
|
||||
1 0.2394120000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.1058238310E+03 1.0000000
|
||||
P 1
|
||||
1 0.2775301200E+02 1.0000000
|
||||
P 1
|
||||
1 0.3832240000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.2054912600E+02 1.0000000
|
||||
S 1
|
||||
1 0.6827759000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2268626000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.6420210900E+02 1.0000000
|
||||
P 1
|
||||
1 0.6582819000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6749540000E+00 1.0000000
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6495397000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1736025000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.2535836400E+02 1.0000000
|
||||
S 1
|
||||
1 0.8608040000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2922048000E+01 1.0000000
|
||||
S 1
|
||||
1 0.9919057000E+00 1.0000000
|
||||
S 1
|
||||
1 0.2205807000E+00 1.0000000
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.7535217200E+02 1.0000000
|
||||
P 1
|
||||
1 0.8964418000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1066470000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4031356000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019489800E+02 1.0000000
|
||||
D 1
|
||||
1 0.2901793000E+01 1.0000000
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.3076459300E+02 1.0000000
|
||||
S 1
|
||||
1 0.1060430800E+02 1.0000000
|
||||
S 1
|
||||
1 0.3655219000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5275220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.8872513400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1129368700E+02 1.0000000
|
||||
P 1
|
||||
1 0.1437556000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3008690000E+00 1.0000000
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1368660000E+02 1.0000000
|
||||
D 1
|
||||
1 0.3959412000E+01 1.0000000
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.3758696000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1320427700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4638655000E+01 1.0000000
|
||||
S 1
|
||||
1 0.6949540000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.1035424740E+03 1.0000000
|
||||
P 1
|
||||
1 0.1395634300E+02 1.0000000
|
||||
P 1
|
||||
1 0.1881156000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4051950000E+00 1.0000000
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1768897300E+02 1.0000000
|
||||
D 1
|
||||
1 0.5172141000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.4404428400E+02 1.0000000
|
||||
S 1
|
||||
1 0.1565559600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5564801000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8648245000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1203460540E+03 1.0000000
|
||||
P 1
|
||||
1 0.1691254700E+02 1.0000000
|
||||
P 1
|
||||
1 0.2376765000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5287180000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2159068800E+02 1.0000000
|
||||
D 1
|
||||
1 0.6349729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7927760000E+00 1.0000000
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.5163109000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1857181200E+02 1.0000000
|
||||
S 1
|
||||
1 0.6680320000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1061887000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1385163030E+03 1.0000000
|
||||
P 1
|
||||
1 0.2005526400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2903728000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6389490000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2663148200E+02 1.0000000
|
||||
D 1
|
||||
1 0.7878729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019474000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.6025560700E+02 1.0000000
|
||||
S 1
|
||||
1 0.2189176300E+02 1.0000000
|
||||
S 1
|
||||
1 0.7953605000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1283742000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1578256330E+03 1.0000000
|
||||
P 1
|
||||
1 0.2348040100E+02 1.0000000
|
||||
P 1
|
||||
1 0.3493281000E+01 1.0000000
|
||||
P 1
|
||||
1 0.7804440000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3434420000E+02 1.0000000
|
||||
D 1
|
||||
1 0.1019200500E+02 1.0000000
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1352626000E+01 1.0000000
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.6930951800E+02 1.0000000
|
||||
S 1
|
||||
1 0.2563434500E+02 1.0000000
|
||||
S 1
|
||||
1 0.9480944000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2787013000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
2 0.1091143370E+03 0.4195722347E-01
|
||||
3 0.3429081400E+02 0.1724550489E+00
|
||||
4 0.1241350700E+02 0.3996628618E+00
|
||||
5 0.4700524000E+01 0.4564647737E+00
|
||||
6 0.1747099000E+01 0.1292381689E+00
|
||||
P 6
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
3 0.4700524000E+01 -0.2483474690E-01
|
||||
4 0.1747099000E+01 0.1590366970E+00
|
||||
5 0.6080710000E+00 0.5609591239E+00
|
||||
6 0.1890840000E+00 0.4336519009E+00
|
||||
P 1
|
||||
1 0.1806336370E+03 1.0000000
|
||||
P 1
|
||||
1 0.2799701900E+02 1.0000000
|
||||
P 1
|
||||
1 0.4339353000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2088083000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1004779280E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5879701400E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3103757400E+02 1.0000000
|
||||
D 1
|
||||
1 0.9175199000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4111912000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1842774737E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7211428877E+00 0.1000000000E+01
|
||||
$END
|
||||
967
data/basis/3zapa-nr
Normal file
967
data/basis/3zapa-nr
Normal file
@ -0,0 +1,967 @@
|
||||
!----------------------------------------------------------------------
|
||||
! Basis Set Exchange
|
||||
! Version v0.8.12
|
||||
! https://www.basissetexchange.org
|
||||
!----------------------------------------------------------------------
|
||||
! Basis set: 3ZaPa-NR
|
||||
! Description: Triple Zeta augmented + polarization (nonrelativistic)
|
||||
! Role: orbital
|
||||
! Version: 1 (Data from Supplemental Information of publications)
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
S 6
|
||||
1 0.4900000000E+02 0.2858829669E-02
|
||||
2 0.1244050400E+02 0.1359826619E-01
|
||||
3 0.2829825000E+01 0.7681981526E-01
|
||||
4 0.7995040000E+00 0.2548902209E+00
|
||||
5 0.2585190000E+00 0.4987633678E+00
|
||||
6 0.8994700000E-01 0.2961894029E+00
|
||||
S 1
|
||||
1 0.3103180000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9530200000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2433971938E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1646798000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4280520000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1112635000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1064733810E+01 0.1000000000E+01
|
||||
|
||||
HELIUM
|
||||
S 7
|
||||
1 0.5287276710E+03 0.9361632478E-03
|
||||
2 0.7945110200E+02 0.7228605369E-02
|
||||
3 0.1801203100E+02 0.3597814569E-01
|
||||
4 0.5096066000E+01 0.1273785500E+00
|
||||
5 0.1609886000E+01 0.3089348849E+00
|
||||
6 0.5363380000E+00 0.4528136649E+00
|
||||
7 0.1833730000E+00 0.2390443750E+00
|
||||
S 1
|
||||
1 0.9425970000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2984770000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6269490000E-01 0.9361632478E-03
|
||||
P 1
|
||||
1 0.3283856000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7918470000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1909406000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1885921988E+01 0.1000000000E+01
|
||||
|
||||
LITHIUM
|
||||
S 7
|
||||
1 0.1023528986E+04 0.1176906560E-02
|
||||
2 0.1568802470E+03 0.9082424897E-02
|
||||
3 0.3477573100E+02 0.4639108683E-01
|
||||
4 0.9874288000E+01 0.1562665162E+00
|
||||
5 0.3194671000E+01 0.3631238427E+00
|
||||
6 0.1068784000E+01 0.4683479353E+00
|
||||
7 0.3477200000E+00 0.1201198716E+00
|
||||
S 5
|
||||
1 0.3194671000E+01 -0.7509097698E-02
|
||||
2 0.1068784000E+01 -0.4456212389E-01
|
||||
3 0.3477200000E+00 -0.1154669643E+00
|
||||
4 0.1089060000E+00 0.3764137277E+00
|
||||
5 0.3475700000E-01 0.7490225100E+00
|
||||
S 1
|
||||
1 0.1211160000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3516400000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8402212555E-02 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3269148000E+01 0.8684745278E-02
|
||||
2 0.6514370000E+00 0.4793297639E-01
|
||||
3 0.1694970000E+00 0.2108924140E+00
|
||||
4 0.5572500000E-01 0.5290231839E+00
|
||||
5 0.2048200000E-01 0.3810909679E+00
|
||||
P 1
|
||||
1 0.5563990000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2689100000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7528261000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1778530000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7999600000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3598117000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1607629495E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 8
|
||||
1 0.3605264893E+04 0.5057968348E-03
|
||||
2 0.5665694960E+03 0.3917964404E-02
|
||||
3 0.1230207180E+03 0.2131157000E-01
|
||||
4 0.3450903200E+02 0.8018904122E-01
|
||||
5 0.1148680500E+02 0.2133909797E+00
|
||||
6 0.4154475000E+01 0.4109517450E+00
|
||||
7 0.1512418000E+01 0.3776870027E+00
|
||||
8 0.5271060000E+00 0.5068077217E-01
|
||||
S 6
|
||||
1 0.1148680500E+02 -0.3557189229E-02
|
||||
2 0.4154475000E+01 -0.1743701452E-01
|
||||
3 0.1512418000E+01 -0.8669752678E-01
|
||||
4 0.5271060000E+00 -0.3108383636E-02
|
||||
5 0.1742870000E+00 0.5416130096E+00
|
||||
6 0.5728900000E-01 0.5466090179E+00
|
||||
S 1
|
||||
1 0.3863980000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5789800000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1883117800E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.7442141000E+01 0.1072920376E-01
|
||||
2 0.1578057000E+01 0.6279258237E-01
|
||||
3 0.4360590000E+00 0.2472069018E+00
|
||||
4 0.1444770000E+00 0.5220916062E+00
|
||||
5 0.5005500000E-01 0.3562712247E+00
|
||||
P 1
|
||||
1 0.3973830000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1835900000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1734188200E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4120860000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1686230000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6899947000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.3201466944E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 0.5829165067E+04 0.4945001096E-03
|
||||
2 0.9122056560E+03 0.3831758535E-02
|
||||
3 0.1988655040E+03 0.2076150037E-01
|
||||
4 0.5584009600E+02 0.7873594197E-01
|
||||
5 0.1854911200E+02 0.2135522291E+00
|
||||
6 0.6713220000E+01 0.4137040531E+00
|
||||
7 0.2467288000E+01 0.3737702446E+00
|
||||
8 0.8767780000E+00 0.5166459256E-01
|
||||
S 7
|
||||
1 0.5584009600E+02 -0.3524406774E-03
|
||||
2 0.1854911200E+02 -0.4367059940E-02
|
||||
3 0.6713220000E+01 -0.2308112905E-01
|
||||
4 0.2467288000E+01 -0.9434591932E-01
|
||||
5 0.8767780000E+00 0.2942758098E-01
|
||||
6 0.2957540000E+00 0.5676314143E+00
|
||||
7 0.9675200000E-01 0.5043162092E+00
|
||||
S 1
|
||||
1 0.6811950000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9638000000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3173481087E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2243545800E+02 0.5031967739E-02
|
||||
2 0.5098684000E+01 0.3286766619E-01
|
||||
3 0.1496516000E+01 0.1316624430E+00
|
||||
4 0.5088020000E+00 0.3319141269E+00
|
||||
5 0.1815410000E+00 0.4719490429E+00
|
||||
6 0.6484400000E-01 0.2589252699E+00
|
||||
P 1
|
||||
1 0.3420050000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1036870000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2518422528E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7003870000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2255380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7262754000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5364897445E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 9
|
||||
1 0.1015500000E+05 0.3156732957E-03
|
||||
2 0.2346160177E+04 0.1725749618E-02
|
||||
3 0.5154085610E+03 0.1037328263E-01
|
||||
4 0.1440339340E+03 0.4080649103E-01
|
||||
5 0.4728273700E+02 0.1273885730E+00
|
||||
6 0.1712956000E+02 0.2943114843E+00
|
||||
7 0.6528889000E+01 0.4369101365E+00
|
||||
8 0.2526241000E+01 0.2320752643E+00
|
||||
9 0.9666760000E+00 0.1059361372E-01
|
||||
S 7
|
||||
1 0.4728273700E+02 -0.1492554323E-02
|
||||
2 0.1712956000E+02 -0.9591417528E-02
|
||||
3 0.6528889000E+01 -0.4955239610E-01
|
||||
4 0.2526241000E+01 -0.9028977181E-01
|
||||
5 0.9666760000E+00 0.1693337610E+00
|
||||
6 0.3588470000E+00 0.5866037274E+00
|
||||
7 0.1273270000E+00 0.3797681152E+00
|
||||
S 1
|
||||
1 0.9995730000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1337080000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5030293341E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3471745600E+02 0.5324816608E-02
|
||||
2 0.7967846000E+01 0.3579802669E-01
|
||||
3 0.2381698000E+01 0.1418242579E+00
|
||||
4 0.8160440000E+00 0.3420609549E+00
|
||||
5 0.2896050000E+00 0.4643373158E+00
|
||||
6 0.1008240000E+00 0.2506918539E+00
|
||||
P 1
|
||||
1 0.4829570000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1464080000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4089341379E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1152629000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3512870000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1070618000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.8081965655E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 9
|
||||
1 0.2072447294E+05 0.2406152802E-03
|
||||
2 0.3241297059E+04 0.1847563269E-02
|
||||
3 0.7124451110E+03 0.1012472272E-01
|
||||
4 0.1992237930E+03 0.4048953304E-01
|
||||
5 0.6546155900E+02 0.1261838912E+00
|
||||
6 0.2375162000E+02 0.2939695534E+00
|
||||
7 0.9072911000E+01 0.4369527941E+00
|
||||
8 0.3519491000E+01 0.2324830976E+00
|
||||
9 0.1349102000E+01 0.1160371008E-01
|
||||
S 7
|
||||
1 0.6546155900E+02 -0.1573249931E-02
|
||||
2 0.2375162000E+02 -0.1024095091E-01
|
||||
3 0.9072911000E+01 -0.5209803717E-01
|
||||
4 0.3519491000E+01 -0.8742132140E-01
|
||||
5 0.1349102000E+01 0.1845716863E+00
|
||||
6 0.5002440000E+00 0.5858846416E+00
|
||||
7 0.1761940000E+00 0.3679491589E+00
|
||||
S 1
|
||||
1 0.1364532000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1741490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6289344786E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.8690171600E+02 0.2162940339E-02
|
||||
2 0.2041698200E+02 0.1619365079E-01
|
||||
3 0.6310652000E+01 0.6974846967E-01
|
||||
4 0.2258484000E+01 0.2027255959E+00
|
||||
5 0.8593620000E+00 0.3735159869E+00
|
||||
6 0.3289750000E+00 0.4056178668E+00
|
||||
7 0.1220340000E+00 0.1774483509E+00
|
||||
P 1
|
||||
1 0.6338400000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1935270000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5511647765E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1739181000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5118650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1506489000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1135972813E+01 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 9
|
||||
1 0.2745879784E+05 0.2375787405E-03
|
||||
2 0.4297136357E+04 0.1823222218E-02
|
||||
3 0.9445833820E+03 0.9996448022E-02
|
||||
4 0.2640945520E+03 0.4003728095E-01
|
||||
5 0.8678909100E+02 0.1251636091E+00
|
||||
6 0.3151961800E+02 0.2931027755E+00
|
||||
7 0.1206385800E+02 0.4368066615E+00
|
||||
8 0.4692205000E+01 0.2336964467E+00
|
||||
9 0.1802713000E+01 0.1253807717E-01
|
||||
S 7
|
||||
1 0.8678909100E+02 -0.1629763628E-02
|
||||
2 0.3151961800E+02 -0.1078045138E-01
|
||||
3 0.1206385800E+02 -0.5402166411E-01
|
||||
4 0.4692205000E+01 -0.8607613537E-01
|
||||
5 0.1802713000E+01 0.1967703106E+00
|
||||
6 0.6682620000E+00 0.5881515793E+00
|
||||
7 0.2339100000E+00 0.3557517766E+00
|
||||
S 1
|
||||
1 0.1866456000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2495200000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8213765825E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.1113840550E+03 0.2375442280E-02
|
||||
2 0.2615828700E+02 0.1789814230E-01
|
||||
3 0.8119815000E+01 0.7725970482E-01
|
||||
4 0.2914508000E+01 0.2164306570E+00
|
||||
5 0.1101603000E+01 0.3755684811E+00
|
||||
6 0.4126960000E+00 0.3942350471E+00
|
||||
7 0.1480310000E+00 0.1776475400E+00
|
||||
P 1
|
||||
1 0.7308340000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2184890000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6340484127E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2431609000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6959140000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1991670000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1491326602E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 9
|
||||
1 0.3513911922E+05 0.2354649073E-03
|
||||
2 0.5491756542E+04 0.1809446821E-02
|
||||
3 0.1207090973E+04 0.9919258808E-02
|
||||
4 0.3375494610E+03 0.3975638676E-01
|
||||
5 0.1109496670E+03 0.1245797303E+00
|
||||
6 0.4030933100E+02 0.2929883472E+00
|
||||
7 0.1544075800E+02 0.4369775987E+00
|
||||
8 0.6013335000E+01 0.2337305389E+00
|
||||
9 0.2312966000E+01 0.1306642461E-01
|
||||
S 7
|
||||
1 0.1109496670E+03 -0.1676732081E-02
|
||||
2 0.4030933100E+02 -0.1121311549E-01
|
||||
3 0.1544075800E+02 -0.5558382528E-01
|
||||
4 0.6013335000E+01 -0.8440463567E-01
|
||||
5 0.2312966000E+01 0.2063222171E+00
|
||||
6 0.8570220000E+00 0.5887236205E+00
|
||||
7 0.2985380000E+00 0.3470600007E+00
|
||||
S 1
|
||||
1 0.2454945000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3332050000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1035668022E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2405371140E+03 0.1001008631E-02
|
||||
2 0.5701998600E+02 0.8155380756E-02
|
||||
3 0.1801984400E+02 0.3803944513E-01
|
||||
4 0.6664284000E+01 0.1218653311E+00
|
||||
5 0.2643653000E+01 0.2651130522E+00
|
||||
6 0.1064168000E+01 0.3720348303E+00
|
||||
7 0.4195450000E+00 0.3347027562E+00
|
||||
8 0.1576840000E+00 0.1291955241E+00
|
||||
P 1
|
||||
1 0.9214480000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2698430000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8149793094E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3226467000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9062990000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2545750000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1976769772E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 9
|
||||
1 0.4367990754E+05 0.2340587321E-03
|
||||
2 0.6834498598E+04 0.1797196182E-02
|
||||
3 0.1501929049E+04 0.9859283234E-02
|
||||
4 0.4199198530E+03 0.3954894552E-01
|
||||
5 0.1380348820E+03 0.1241387290E+00
|
||||
6 0.5017540500E+02 0.2927946310E+00
|
||||
7 0.1923813200E+02 0.4369700017E+00
|
||||
8 0.7500406000E+01 0.2339157469E+00
|
||||
9 0.2886683000E+01 0.1356483789E-01
|
||||
S 7
|
||||
1 0.1380348820E+03 -0.1712540810E-02
|
||||
2 0.5017540500E+02 -0.1154364517E-01
|
||||
3 0.1923813200E+02 -0.5669342647E-01
|
||||
4 0.7500406000E+01 -0.8289084865E-01
|
||||
5 0.2886683000E+01 0.2130658365E+00
|
||||
6 0.1068525000E+01 0.5885783813E+00
|
||||
7 0.3706210000E+00 0.3413841040E+00
|
||||
S 1
|
||||
1 0.3396848000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4865490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1285509700E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2978837350E+03 0.1035505460E-02
|
||||
2 0.7063338000E+02 0.8459707730E-02
|
||||
3 0.2236950300E+02 0.3967122550E-01
|
||||
4 0.8291497000E+01 0.1263511360E+00
|
||||
5 0.3291568000E+01 0.2697447630E+00
|
||||
6 0.1321942000E+01 0.3712752910E+00
|
||||
7 0.5176760000E+00 0.3298168570E+00
|
||||
8 0.1921560000E+00 0.1281599770E+00
|
||||
P 1
|
||||
1 0.1307717000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937510000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7132632800E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4055174000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1129099000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3143797400E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2606249795E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 10
|
||||
1 0.8852785182E+05 0.1216190038E-03
|
||||
2 0.1417482495E+05 0.9170211091E-03
|
||||
3 0.3097873357E+04 0.5158725677E-02
|
||||
4 0.8560266710E+03 0.2137704889E-01
|
||||
5 0.2800334490E+03 0.7074288682E-01
|
||||
6 0.1025542080E+03 0.1853506402E+00
|
||||
7 0.4012265000E+02 0.3621807530E+00
|
||||
8 0.1613572000E+02 0.3888427152E+00
|
||||
9 0.6466469000E+01 0.1169369988E+00
|
||||
10 0.2520228000E+01 0.9595787274E-03
|
||||
S 8
|
||||
1 0.2800334490E+03 -0.5649211019E-03
|
||||
2 0.1025542080E+03 -0.4679885723E-02
|
||||
3 0.4012265000E+02 -0.2539962202E-01
|
||||
4 0.1613572000E+02 -0.8446761914E-01
|
||||
5 0.6466469000E+01 -0.1975379102E-01
|
||||
6 0.2520228000E+01 0.3943324395E+00
|
||||
7 0.9377030000E+00 0.5929786472E+00
|
||||
8 0.3286220000E+00 0.1306993040E+00
|
||||
S 5
|
||||
1 0.2520228000E+01 -0.6141872859E-02
|
||||
2 0.9377030000E+00 -0.3946385726E-01
|
||||
3 0.3286220000E+00 -0.1584464378E+00
|
||||
4 0.1074810000E+00 0.3085795222E+00
|
||||
5 0.3261800000E-01 0.8297849293E+00
|
||||
S 1
|
||||
1 0.2893610000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076130000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7595609881E-02 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2121128390E+03 0.2812574844E-02
|
||||
2 0.5015023400E+02 0.2150685065E-01
|
||||
3 0.1566269000E+02 0.9405091850E-01
|
||||
4 0.5658985000E+01 0.2494785316E+00
|
||||
5 0.2144801000E+01 0.4036243679E+00
|
||||
6 0.7955270000E+00 0.3767025040E+00
|
||||
7 0.2754050000E+00 0.1076515327E+00
|
||||
8 0.8621600000E-01 -0.4032472970E-02
|
||||
P 6
|
||||
1 0.5658985000E+01 -0.1260461019E-03
|
||||
2 0.2144801000E+01 -0.1860980137E-02
|
||||
3 0.7955270000E+00 -0.2302779772E-02
|
||||
4 0.2754050000E+00 -0.1214331603E-01
|
||||
5 0.8621600000E-01 0.3164428502E+00
|
||||
6 0.2386900000E-01 0.7783990583E+00
|
||||
P 1
|
||||
1 0.1095780000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6120700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3418840000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7738987600E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1665030000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7586800000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3456900000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1388577157E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 10
|
||||
1 0.1079991490E+06 0.1177550789E-03
|
||||
2 0.1740966310E+05 0.8825583669E-03
|
||||
3 0.3802125720E+04 0.4986800793E-02
|
||||
4 0.1047085950E+04 0.2079615451E-01
|
||||
5 0.3414742550E+03 0.6916673654E-01
|
||||
6 0.1248972530E+03 0.1821552486E+00
|
||||
7 0.4892369000E+02 0.3579106657E+00
|
||||
8 0.1975216800E+02 0.3909896017E+00
|
||||
9 0.7969964000E+01 0.1238211738E+00
|
||||
10 0.3138865000E+01 0.1373280401E-02
|
||||
S 8
|
||||
1 0.1248972530E+03 -0.4560382704E-02
|
||||
2 0.4892369000E+02 -0.2412070289E-01
|
||||
3 0.1975216800E+02 -0.8428911994E-01
|
||||
4 0.7969964000E+01 -0.2647453848E-01
|
||||
5 0.3138865000E+01 0.4038666977E+00
|
||||
6 0.1186472000E+01 0.5984111603E+00
|
||||
7 0.4260130000E+00 0.1219657111E+00
|
||||
8 0.1446950000E+00 -0.9172749683E-02
|
||||
S 5
|
||||
1 0.3138865000E+01 -0.6558115660E-02
|
||||
2 0.1186472000E+01 -0.8452902533E-01
|
||||
3 0.4260130000E+00 -0.1280638261E+00
|
||||
4 0.1446950000E+00 0.4911724401E+00
|
||||
5 0.4656500000E-01 0.6671270594E+00
|
||||
S 1
|
||||
1 0.5628680000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1689310000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1498530900E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2895637900E+03 0.2395100300E-02
|
||||
2 0.6872570500E+02 0.1874369030E-01
|
||||
3 0.2152703900E+02 0.8459019628E-01
|
||||
4 0.7857521000E+01 0.2335581320E+00
|
||||
5 0.3038603000E+01 0.3993535309E+00
|
||||
6 0.1162524000E+01 0.3880479269E+00
|
||||
7 0.4209410000E+00 0.1140490414E+00
|
||||
8 0.1410190000E+00 -0.1847861989E-02
|
||||
P 5
|
||||
1 0.3038603000E+01 -0.2219860529E-02
|
||||
2 0.1162524000E+01 -0.8788561840E-02
|
||||
3 0.4209410000E+00 0.2131702844E-01
|
||||
4 0.1410190000E+00 0.4485831990E+00
|
||||
5 0.4355200000E-01 0.6349591138E+00
|
||||
P 1
|
||||
1 0.2017810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1202310000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1345050500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1139089255E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2645220000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1165500000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5135260000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2150036814E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 10
|
||||
1 0.1347070712E+06 0.1097891051E-03
|
||||
2 0.2157273060E+05 0.8271363747E-03
|
||||
3 0.4720712340E+04 0.4647768831E-02
|
||||
4 0.1304486410E+04 0.1934384365E-01
|
||||
5 0.4260601510E+03 0.6464155675E-01
|
||||
6 0.1557306430E+03 0.1727977330E+00
|
||||
7 0.6093953300E+02 0.3474392889E+00
|
||||
8 0.2464612700E+02 0.3983800520E+00
|
||||
9 0.1002427100E+02 0.1407815083E+00
|
||||
10 0.4016463000E+01 0.2883301281E-02
|
||||
S 8
|
||||
1 0.4260601510E+03 -0.5422568604E-03
|
||||
2 0.1557306430E+03 -0.4347429133E-02
|
||||
3 0.6093953300E+02 -0.2483924251E-01
|
||||
4 0.2464612700E+02 -0.8398461766E-01
|
||||
5 0.1002427100E+02 -0.4161543580E-01
|
||||
6 0.4016463000E+01 0.3767441929E+00
|
||||
7 0.1561462000E+01 0.6162699834E+00
|
||||
8 0.5826090000E+00 0.1324743193E+00
|
||||
S 5
|
||||
1 0.4016463000E+01 -0.6767393579E-02
|
||||
2 0.1561462000E+01 -0.1100400580E+00
|
||||
3 0.5826090000E+00 -0.1195142064E+00
|
||||
4 0.2070000000E+00 0.5788755052E+00
|
||||
5 0.6961500000E-01 0.5893469704E+00
|
||||
S 1
|
||||
1 0.3633540000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6670800000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2091595027E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.5827422140E+03 0.9887479989E-03
|
||||
2 0.1408480230E+03 0.8278795992E-02
|
||||
3 0.4415467300E+02 0.4141143650E-01
|
||||
4 0.1642922700E+02 0.1346299302E+00
|
||||
5 0.6712685000E+01 0.2856091141E+00
|
||||
6 0.2819981000E+01 0.4043354580E+00
|
||||
7 0.1155456000E+01 0.3023817729E+00
|
||||
8 0.4442280000E+00 0.5197248868E-01
|
||||
P 6
|
||||
1 0.6712685000E+01 -0.2034077690E-02
|
||||
2 0.2819981000E+01 -0.3855800144E-02
|
||||
3 0.1155456000E+01 -0.1231597247E-01
|
||||
4 0.4442280000E+00 0.1132043494E+00
|
||||
5 0.1565090000E+00 0.5094469172E+00
|
||||
6 0.5015200000E-01 0.5135894884E+00
|
||||
P 1
|
||||
1 0.1421740000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4963700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1363183109E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1529349490E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3386440000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1221390000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4405190000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2867304497E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 10
|
||||
1 0.1633439724E+06 0.1044179988E-03
|
||||
2 0.2600137445E+05 0.7902880082E-03
|
||||
3 0.5701087197E+04 0.4417087796E-02
|
||||
4 0.1580413323E+04 0.1834256061E-01
|
||||
5 0.5168487860E+03 0.6151838236E-01
|
||||
6 0.1887545650E+03 0.1663373226E+00
|
||||
7 0.7376585400E+02 0.3400477056E+00
|
||||
8 0.2986275600E+02 0.4025572166E+00
|
||||
9 0.1222114300E+02 0.1530380367E+00
|
||||
10 0.4963393000E+01 0.4413439902E-02
|
||||
S 8
|
||||
1 0.5168487860E+03 -0.5145162396E-03
|
||||
2 0.1887545650E+03 -0.4147389148E-02
|
||||
3 0.7376585400E+02 -0.2415763874E-01
|
||||
4 0.2986275600E+02 -0.8331299262E-01
|
||||
5 0.1222114300E+02 -0.5143885997E-01
|
||||
6 0.4963393000E+01 0.3595483011E+00
|
||||
7 0.1971436000E+01 0.6255404996E+00
|
||||
8 0.7560310000E+00 0.1442694291E+00
|
||||
S 5
|
||||
1 0.4963393000E+01 -0.6818283156E-02
|
||||
2 0.1971436000E+01 -0.1285534711E+00
|
||||
3 0.7560310000E+00 -0.1058788515E+00
|
||||
4 0.2762590000E+00 0.6177534108E+00
|
||||
5 0.9469400000E-01 0.5514577328E+00
|
||||
S 1
|
||||
1 0.4825910000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8910200000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3033215462E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.6778833930E+03 0.1038000640E-02
|
||||
2 0.1633859920E+03 0.8703845236E-02
|
||||
3 0.5137560400E+02 0.4351646166E-01
|
||||
4 0.1914211900E+02 0.1418052407E+00
|
||||
5 0.7816878000E+01 0.2996788579E+00
|
||||
6 0.3290802000E+01 0.4133059903E+00
|
||||
7 0.1364239000E+01 0.2761082606E+00
|
||||
8 0.5394610000E+00 0.3757998074E-01
|
||||
P 6
|
||||
1 0.7816878000E+01 -0.2922916276E-02
|
||||
2 0.3290802000E+01 -0.6336076319E-02
|
||||
3 0.1364239000E+01 -0.8165847843E-02
|
||||
4 0.5394610000E+00 0.1821364003E+00
|
||||
5 0.1995810000E+00 0.5436727814E+00
|
||||
6 0.6852000000E-01 0.4101331745E+00
|
||||
P 1
|
||||
1 0.4974390000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2481590000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2442645675E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2083409940E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4684380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1652280000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5827941000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.3775452844E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 10
|
||||
1 0.1945653043E+06 0.1001525047E-03
|
||||
2 0.3081925888E+05 0.7612055071E-03
|
||||
3 0.6763176909E+04 0.4241324601E-02
|
||||
4 0.1878264281E+04 0.1759458858E-01
|
||||
5 0.6146629740E+03 0.5917955061E-01
|
||||
6 0.2243313830E+03 0.1613720076E+00
|
||||
7 0.8760420300E+02 0.3340134400E+00
|
||||
8 0.3550356700E+02 0.4052070798E+00
|
||||
9 0.1460132100E+02 0.1629483649E+00
|
||||
10 0.5990830000E+01 0.5901117100E-02
|
||||
S 8
|
||||
1 0.6146629740E+03 -0.4966285635E-03
|
||||
2 0.2243313830E+03 -0.4001807839E-02
|
||||
3 0.8760420300E+02 -0.2369944186E-01
|
||||
4 0.3550356700E+02 -0.8279859434E-01
|
||||
5 0.1460132100E+02 -0.5903661193E-01
|
||||
6 0.5990830000E+01 0.3475121201E+00
|
||||
7 0.2417178000E+01 0.6322841645E+00
|
||||
8 0.9452990000E+00 0.1525379912E+00
|
||||
S 5
|
||||
1 0.5990830000E+01 -0.6935069677E-02
|
||||
2 0.2417178000E+01 -0.1427001820E+00
|
||||
3 0.9452990000E+00 -0.9220940955E-01
|
||||
4 0.3521690000E+00 0.6393962433E+00
|
||||
5 0.1221570000E+00 0.5280173677E+00
|
||||
S 1
|
||||
1 0.6161670000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1111860000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3774612371E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.7842488010E+03 0.1073873931E-02
|
||||
2 0.1883500330E+03 0.9007361567E-02
|
||||
3 0.5948454000E+02 0.4494022054E-01
|
||||
4 0.2220180400E+02 0.1470652708E+00
|
||||
5 0.9051861000E+01 0.3118359881E+00
|
||||
6 0.3811837000E+01 0.4194968735E+00
|
||||
7 0.1595077000E+01 0.2537692078E+00
|
||||
8 0.6457540000E+00 0.2851578317E-01
|
||||
P 6
|
||||
1 0.9051861000E+01 -0.3637457621E-02
|
||||
2 0.3811837000E+01 -0.9087290026E-02
|
||||
3 0.1595077000E+01 0.1289206580E-02
|
||||
4 0.6457540000E+00 0.2344507677E+00
|
||||
5 0.2478700000E+00 0.5474684585E+00
|
||||
6 0.8851000000E-01 0.3475518247E+00
|
||||
P 1
|
||||
1 0.7191140000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3404660000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3410056257E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2685520556E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6238600000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2172060000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7562345000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.4855346950E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 10
|
||||
1 0.2274088948E+06 0.9716138112E-04
|
||||
2 0.3591373963E+05 0.7400530246E-03
|
||||
3 0.7890426674E+04 0.4111567757E-02
|
||||
4 0.2194934679E+04 0.1704005083E-01
|
||||
5 0.7186691190E+03 0.5744871346E-01
|
||||
6 0.2621315090E+03 0.1576866844E+00
|
||||
7 0.1022966990E+03 0.3294750719E+00
|
||||
8 0.4149342400E+02 0.4068332950E+00
|
||||
9 0.1713287600E+02 0.1704847190E+00
|
||||
10 0.7087430000E+01 0.7164208817E-02
|
||||
S 8
|
||||
1 0.7186691190E+03 -0.4857591984E-03
|
||||
2 0.2621315090E+03 -0.3904693042E-02
|
||||
3 0.1022966990E+03 -0.2345606134E-01
|
||||
4 0.4149342400E+02 -0.8258839707E-01
|
||||
5 0.1713287600E+02 -0.6470934394E-01
|
||||
6 0.7087430000E+01 0.3398482225E+00
|
||||
7 0.2895517000E+01 0.6368622052E+00
|
||||
8 0.1149720000E+01 0.1578787718E+00
|
||||
S 5
|
||||
1 0.7087430000E+01 -0.7226432396E-02
|
||||
2 0.2895517000E+01 -0.1554375842E+00
|
||||
3 0.1149720000E+01 -0.7804293560E-01
|
||||
4 0.4345060000E+00 0.6602484453E+00
|
||||
5 0.1518050000E+00 0.5043044190E+00
|
||||
S 1
|
||||
1 0.7893320000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1444800000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4630744924E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.8846228520E+03 0.1132478655E-02
|
||||
2 0.2121472510E+03 0.9491744645E-02
|
||||
3 0.6711297000E+02 0.4736421217E-01
|
||||
4 0.2506567900E+02 0.1545646539E+00
|
||||
5 0.1021452400E+02 0.3256209588E+00
|
||||
6 0.4302814000E+01 0.4238016487E+00
|
||||
7 0.1806352000E+01 0.2291565988E+00
|
||||
8 0.7360330000E+00 0.1981541646E-01
|
||||
P 6
|
||||
1 0.1021452400E+02 -0.4231104312E-02
|
||||
2 0.4302814000E+01 -0.1239271521E-01
|
||||
3 0.1806352000E+01 0.1992817257E-01
|
||||
4 0.7360330000E+00 0.2896914815E+00
|
||||
5 0.2843140000E+00 0.5297303463E+00
|
||||
6 0.1012320000E+00 0.3053100645E+00
|
||||
P 1
|
||||
1 0.8731730000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3839810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4007558587E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3550092081E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7891650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2699620000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9235011000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5810631407E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 10
|
||||
1 0.2626549464E+06 0.9469817934E-04
|
||||
2 0.4136487126E+05 0.7230181428E-03
|
||||
3 0.9092113079E+04 0.4010204819E-02
|
||||
4 0.2531625587E+04 0.1661299847E-01
|
||||
5 0.8291555470E+03 0.5610721737E-01
|
||||
6 0.3023237690E+03 0.1547571003E+00
|
||||
7 0.1179546820E+03 0.3256609654E+00
|
||||
8 0.4789520800E+02 0.4078336463E+00
|
||||
9 0.1984551300E+02 0.1767320009E+00
|
||||
10 0.8264736000E+01 0.8340709857E-02
|
||||
S 8
|
||||
1 0.8291555470E+03 -0.4791175455E-03
|
||||
2 0.3023237690E+03 -0.3832727517E-02
|
||||
3 0.1179546820E+03 -0.2330165516E-01
|
||||
4 0.4789520800E+02 -0.8243668432E-01
|
||||
5 0.1984551300E+02 -0.6938927222E-01
|
||||
6 0.8264736000E+01 0.3342967948E+00
|
||||
7 0.3409966000E+01 0.6404402164E+00
|
||||
8 0.1370094000E+01 0.1617931122E+00
|
||||
S 6
|
||||
1 0.1984551300E+02 0.3430895643E-03
|
||||
2 0.8264736000E+01 -0.8393838675E-02
|
||||
3 0.3409966000E+01 -0.1660778734E+00
|
||||
4 0.1370094000E+01 -0.6533926298E-01
|
||||
5 0.5235190000E+00 0.6731960913E+00
|
||||
6 0.1839030000E+00 0.4881561023E+00
|
||||
S 1
|
||||
1 0.9818890000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1798350000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5591472248E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.1008265931E+04 0.1148883642E-02
|
||||
2 0.2418859760E+03 0.9636948148E-02
|
||||
3 0.7656584300E+02 0.4831526434E-01
|
||||
4 0.2862304100E+02 0.1578096198E+00
|
||||
5 0.1168512900E+02 0.3325356636E+00
|
||||
6 0.4938166000E+01 0.4256516030E+00
|
||||
7 0.2083386000E+01 0.2159067242E+00
|
||||
8 0.8544110000E+00 0.1613710801E-01
|
||||
P 7
|
||||
1 0.2862304100E+02 -0.1654777361E-02
|
||||
2 0.1168512900E+02 -0.5541584090E-02
|
||||
3 0.4938166000E+01 -0.1816572884E-01
|
||||
4 0.2083386000E+01 0.3517217425E-01
|
||||
5 0.8544110000E+00 0.3217839172E+00
|
||||
6 0.3322960000E+00 0.5169492920E+00
|
||||
7 0.1188900000E+00 0.2783093123E+00
|
||||
P 1
|
||||
1 0.1146462000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5018840000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5091067256E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4374047397E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9770110000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3281510000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1102168000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.7268856502E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 10
|
||||
1 0.2990256150E+06 0.9299436871E-04
|
||||
2 0.4713052108E+05 0.7087545274E-03
|
||||
3 0.1037643520E+05 0.3922540292E-02
|
||||
4 0.2892592488E+04 0.1624301119E-01
|
||||
5 0.9476686840E+03 0.5494072409E-01
|
||||
6 0.3454531910E+03 0.1521624625E+00
|
||||
7 0.1347766830E+03 0.3221453332E+00
|
||||
8 0.5478467300E+02 0.4085599424E+00
|
||||
9 0.2276903100E+02 0.1824207417E+00
|
||||
10 0.9534331000E+01 0.9487274371E-02
|
||||
S 8
|
||||
1 0.3454531910E+03 -0.3650076520E-02
|
||||
2 0.1347766830E+03 -0.2138587203E-01
|
||||
3 0.5478467300E+02 -0.8115985893E-01
|
||||
4 0.2276903100E+02 -0.7278544777E-01
|
||||
5 0.9534331000E+01 0.3303352598E+00
|
||||
6 0.3964716000E+01 0.6423879719E+00
|
||||
7 0.1607766000E+01 0.1687943136E+00
|
||||
8 0.6196300000E+00 -0.6121021884E-02
|
||||
S 7
|
||||
1 0.5478467300E+02 0.1728403546E-02
|
||||
2 0.2276903100E+02 0.7194724128E-03
|
||||
3 0.9534331000E+01 -0.1326766098E-01
|
||||
4 0.3964716000E+01 -0.1871364295E+00
|
||||
5 0.1607766000E+01 -0.5515554141E-01
|
||||
6 0.6196300000E+00 0.6829078411E+00
|
||||
7 0.2186490000E+00 0.4799972716E+00
|
||||
S 1
|
||||
1 0.1304016000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2342860000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7715473000E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.1148224808E+04 0.1148223862E-02
|
||||
2 0.2756092380E+03 0.9647493895E-02
|
||||
3 0.8726087500E+02 0.4864166650E-01
|
||||
4 0.3265458500E+02 0.1592381934E+00
|
||||
5 0.1336326600E+02 0.3364577611E+00
|
||||
6 0.5670084000E+01 0.4266445575E+00
|
||||
7 0.2405322000E+01 0.2079075353E+00
|
||||
8 0.9929110000E+00 0.1433101806E-01
|
||||
P 8
|
||||
1 0.8726087500E+02 -0.1269993554E-03
|
||||
2 0.3265458500E+02 -0.2059609879E-02
|
||||
3 0.1336326600E+02 -0.6889434796E-02
|
||||
4 0.5670084000E+01 -0.2079461888E-01
|
||||
5 0.2405322000E+01 0.4693289098E-01
|
||||
6 0.9929110000E+00 0.3428148752E+00
|
||||
7 0.3888750000E+00 0.5067090368E+00
|
||||
8 0.1400750000E+00 0.2593551961E+00
|
||||
P 1
|
||||
1 0.1541579000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6945560000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5045581600E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3622871340E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1196375000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3950770000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1304650000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.9100606152E+00 0.1000000000E+01
|
||||
$END
|
||||
1453
data/basis/3zapa-nr-cv
Normal file
1453
data/basis/3zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1283
data/basis/4zapa-nr
Normal file
1283
data/basis/4zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2042
data/basis/4zapa-nr-cv
Normal file
2042
data/basis/4zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1625
data/basis/5zapa-nr
Normal file
1625
data/basis/5zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2636
data/basis/5zapa-nr-cv
Normal file
2636
data/basis/5zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
2000
data/basis/6zapa-nr
Normal file
2000
data/basis/6zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2479
data/basis/7zapa-nr
Normal file
2479
data/basis/7zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,519 +1,195 @@
|
||||
HYDROGEN
|
||||
S 8
|
||||
1 23.843185 0.00411490
|
||||
2 10.212443 0.01046440
|
||||
3 4.374164 0.02801110
|
||||
4 1.873529 0.07588620
|
||||
5 0.802465 0.18210620
|
||||
6 0.343709 0.34852140
|
||||
7 0.147217 0.37823130
|
||||
8 0.063055 0.11642410
|
||||
! Obtained from
|
||||
! https://pseudopotentiallibrary.org
|
||||
|
||||
$DATA
|
||||
|
||||
POTASSIUM
|
||||
S 13
|
||||
1 33.190598 0.00093460
|
||||
2 17.266513 -0.01746080
|
||||
3 8.982438 0.15299840
|
||||
4 4.672871 -0.34050680
|
||||
5 2.430935 -0.22863440
|
||||
6 1.264628 0.22672980
|
||||
7 0.657889 0.54910420
|
||||
8 0.342249 0.42310450
|
||||
9 0.178046 0.09104080
|
||||
10 0.092623 0.00345520
|
||||
11 0.048185 -0.00028370
|
||||
12 0.025067 0.00055460
|
||||
13 0.013040 0.00000310
|
||||
S 13
|
||||
1 33.190598 -0.00013550
|
||||
2 17.266513 0.00327580
|
||||
3 8.982438 -0.03127550
|
||||
4 4.672871 0.07304500
|
||||
5 2.430935 0.04905170
|
||||
6 1.264628 -0.05320270
|
||||
7 0.657889 -0.13678160
|
||||
8 0.342249 -0.16629980
|
||||
9 0.178046 -0.15469740
|
||||
10 0.092623 0.00178980
|
||||
11 0.048185 0.40887000
|
||||
12 0.025067 0.56715150
|
||||
13 0.013040 0.18420760
|
||||
P 12
|
||||
1 25.955983 0.00005310
|
||||
2 12.863527 0.00359740
|
||||
3 6.375036 -0.04058580
|
||||
4 3.159405 -0.04220760
|
||||
5 1.565770 0.20965770
|
||||
6 0.775980 0.39509450
|
||||
7 0.384568 0.37504360
|
||||
8 0.190588 0.15682480
|
||||
9 0.094453 0.01966940
|
||||
10 0.046810 0.00125380
|
||||
11 0.023199 0.00029050
|
||||
12 0.011497 -0.00000980
|
||||
P 12
|
||||
1 25.955983 -0.00001130
|
||||
2 12.863527 -0.00050130
|
||||
3 6.375036 0.00601080
|
||||
4 3.159405 0.00570550
|
||||
5 1.565770 -0.03288980
|
||||
6 0.775980 -0.05912520
|
||||
7 0.384568 -0.06798030
|
||||
8 0.190588 -0.04852530
|
||||
9 0.094453 0.02182800
|
||||
10 0.046810 0.27827650
|
||||
11 0.023199 0.48640440
|
||||
12 0.011497 0.31832720
|
||||
D 11
|
||||
1 25.002828 0.00002860
|
||||
2 10.959775 -0.00030190
|
||||
3 4.804124 0.00482980
|
||||
4 2.105846 0.01402200
|
||||
5 0.923080 0.02589140
|
||||
6 0.404624 0.03605440
|
||||
7 0.177364 0.04862730
|
||||
8 0.077746 0.10242950
|
||||
9 0.034079 0.28114010
|
||||
10 0.014938 0.51238900
|
||||
11 0.006548 0.25265610
|
||||
S 1
|
||||
1 0.040680 1.00000000
|
||||
1 0.910504 1.00000000
|
||||
S 1
|
||||
1 0.139013 1.00000000
|
||||
1 0.538624 1.00000000
|
||||
S 1
|
||||
1 0.051786 1.00000000
|
||||
S 1
|
||||
1 0.019252 1.00000000
|
||||
S 1
|
||||
1 0.009626 1.00000000
|
||||
P 1
|
||||
1 0.166430 1.00000000
|
||||
1 0.479550 1.00000000
|
||||
P 1
|
||||
1 0.740212 1.00000000
|
||||
1 0.234482 1.00000000
|
||||
P 1
|
||||
1 0.027763 1.00000000
|
||||
P 1
|
||||
1 0.012100 1.00000000
|
||||
P 1
|
||||
1 0.006050 1.00000000
|
||||
D 1
|
||||
1 1.034207 1.00000000
|
||||
D 1
|
||||
1 0.013386 1.00000000
|
||||
D 1
|
||||
1 0.006693 1.00000000
|
||||
|
||||
SODIUM
|
||||
S 12
|
||||
1 50.364926 -0.00144900
|
||||
2 24.480199 -0.00059000
|
||||
3 11.898760 -0.11881800
|
||||
4 5.783470 -0.01085600
|
||||
5 2.811093 0.25078300
|
||||
6 1.366350 0.44727600
|
||||
7 0.664123 0.34725400
|
||||
8 0.322801 0.08065200
|
||||
9 0.156900 0.00120800
|
||||
10 0.076262 0.00040900
|
||||
11 0.037068 0.00011200
|
||||
12 0.018017 0.00007200
|
||||
S 12
|
||||
1 50.364926 0.00021200
|
||||
2 24.480199 0.00037900
|
||||
3 11.898760 0.01958200
|
||||
4 5.783470 0.00062300
|
||||
5 2.811093 -0.04578100
|
||||
6 1.366350 -0.08872800
|
||||
7 0.664123 -0.11295200
|
||||
8 0.322801 -0.10839600
|
||||
9 0.156900 0.00990100
|
||||
10 0.076262 0.35541800
|
||||
11 0.037068 0.56145100
|
||||
12 0.018017 0.19899800
|
||||
S 1
|
||||
1 0.073591 1.00000000
|
||||
S 1
|
||||
1 0.036796 1.00000000
|
||||
P 12
|
||||
1 77.769943 0.00005400
|
||||
2 42.060816 -0.00001600
|
||||
3 22.748020 0.01257100
|
||||
4 12.302957 0.07960100
|
||||
5 6.653887 0.14044200
|
||||
6 3.598664 0.21214100
|
||||
7 1.946289 0.26179900
|
||||
8 1.052624 0.25582000
|
||||
9 0.569297 0.18035900
|
||||
10 0.307897 0.07216500
|
||||
11 0.166522 0.01066300
|
||||
12 0.090061 0.00153800
|
||||
P 12
|
||||
1 77.769943 -0.00065600
|
||||
2 42.060816 0.00313700
|
||||
3 22.748020 -0.01100400
|
||||
4 12.302957 0.00937600
|
||||
5 6.653887 -0.06647900
|
||||
6 3.598664 0.05895900
|
||||
7 1.946289 -0.22105000
|
||||
8 1.052624 0.30349100
|
||||
9 0.569297 -0.67170500
|
||||
10 0.307897 1.06436000
|
||||
11 0.166522 -1.53048900
|
||||
12 0.090061 1.84316700
|
||||
P 1
|
||||
1 0.063647 1.00000000
|
||||
P 1
|
||||
1 0.031823 1.00000000
|
||||
D 1
|
||||
1 0.093145 1.00000000
|
||||
D 1
|
||||
1 0.046573 1.00000000
|
||||
|
||||
MAGNESIUM
|
||||
S 12
|
||||
1 63.931893 -0.00079400
|
||||
2 31.602596 0.00747900
|
||||
3 15.621687 -0.13624600
|
||||
4 7.722059 -0.03203300
|
||||
5 3.817142 0.21682300
|
||||
6 1.886877 0.45136400
|
||||
7 0.932714 0.37759900
|
||||
8 0.461056 0.09431900
|
||||
9 0.227908 0.00170300
|
||||
10 0.112659 0.00048500
|
||||
11 0.055689 -0.00015100
|
||||
12 0.027528 0.00003100
|
||||
S 12
|
||||
1 63.931893 0.00010600
|
||||
2 31.602596 -0.00108600
|
||||
3 15.621687 0.02867600
|
||||
4 7.722059 0.00578100
|
||||
5 3.817142 -0.05065300
|
||||
6 1.886877 -0.11687700
|
||||
7 0.932714 -0.16512100
|
||||
8 0.461056 -0.11801600
|
||||
9 0.227908 0.10836500
|
||||
10 0.112659 0.41475500
|
||||
11 0.055689 0.47763300
|
||||
12 0.027528 0.17347600
|
||||
S 1
|
||||
1 0.041150 1.00000000
|
||||
S 1
|
||||
1 0.020575 1.00000000
|
||||
P 12
|
||||
1 28.231094 0.01131700
|
||||
2 14.891993 0.08703900
|
||||
3 7.855575 0.16268300
|
||||
4 4.143841 0.24138600
|
||||
5 2.185889 0.29006400
|
||||
6 1.153064 0.25299100
|
||||
7 0.608245 0.13309700
|
||||
8 0.320851 0.02894100
|
||||
9 0.169250 0.00320900
|
||||
10 0.089280 0.00026800
|
||||
11 0.047095 0.00025700
|
||||
12 0.024843 -0.00003700
|
||||
P 12
|
||||
1 28.231094 -0.00182200
|
||||
2 14.891993 -0.01360300
|
||||
3 7.855575 -0.02570000
|
||||
4 4.143841 -0.03907600
|
||||
5 2.185889 -0.04877900
|
||||
6 1.153064 -0.04599000
|
||||
7 0.608245 -0.03165800
|
||||
8 0.320851 0.04917800
|
||||
9 0.169250 0.18690900
|
||||
10 0.089280 0.37939600
|
||||
11 0.047095 0.33543100
|
||||
12 0.024843 0.18405800
|
||||
P 1
|
||||
1 0.038365 1.00000000
|
||||
P 1
|
||||
1 0.019183 1.00000000
|
||||
D 1
|
||||
1 0.196017 1.00000000
|
||||
D 1
|
||||
1 0.098008 1.00000000
|
||||
|
||||
ALUMINUM
|
||||
S 12
|
||||
1 78.990577 -0.00048100
|
||||
2 39.484884 0.01309500
|
||||
3 19.737241 -0.14615300
|
||||
4 9.866021 -0.04520600
|
||||
5 4.931711 0.19070800
|
||||
6 2.465206 0.45320700
|
||||
7 1.232278 0.39882400
|
||||
8 0.615977 0.10364800
|
||||
9 0.307907 0.00224700
|
||||
10 0.153913 0.00079000
|
||||
11 0.076936 -0.00014000
|
||||
12 0.038458 0.00006400
|
||||
S 12
|
||||
1 78.990577 0.00002400
|
||||
2 39.484884 -0.00262700
|
||||
3 19.737241 0.03694800
|
||||
4 9.866021 0.01070500
|
||||
5 4.931711 -0.05334200
|
||||
6 2.465206 -0.14418800
|
||||
7 1.232278 -0.21396900
|
||||
8 0.615977 -0.12558500
|
||||
9 0.307907 0.19397000
|
||||
10 0.153913 0.48467400
|
||||
11 0.076936 0.41941400
|
||||
12 0.038458 0.11043000
|
||||
S 1
|
||||
1 0.062950 1.00000000
|
||||
S 1
|
||||
1 0.030399 1.00000000
|
||||
P 12
|
||||
1 33.993368 0.01190800
|
||||
2 17.617051 0.09748500
|
||||
3 9.130030 0.18047400
|
||||
4 4.731635 0.26552200
|
||||
5 2.452168 0.30797700
|
||||
6 1.270835 0.23506100
|
||||
7 0.658610 0.08963100
|
||||
8 0.341324 0.01108300
|
||||
9 0.176891 0.00157700
|
||||
10 0.091674 0.00000700
|
||||
11 0.047510 0.00021500
|
||||
12 0.024622 -0.00002200
|
||||
P 12
|
||||
1 33.993368 -0.00218300
|
||||
2 17.617051 -0.01736200
|
||||
3 9.130030 -0.03229200
|
||||
4 4.731635 -0.04981000
|
||||
5 2.452168 -0.05992600
|
||||
6 1.270835 -0.05255300
|
||||
7 0.658610 0.00198900
|
||||
8 0.341324 0.13005200
|
||||
9 0.176891 0.28008900
|
||||
10 0.091674 0.37433900
|
||||
11 0.047510 0.27285700
|
||||
12 0.024622 0.08514500
|
||||
P 1
|
||||
1 0.053015 1.00000000
|
||||
P 1
|
||||
1 0.014456 1.00000000
|
||||
D 1
|
||||
1 0.189387 1.00000000
|
||||
D 1
|
||||
1 0.053602 1.00000000
|
||||
|
||||
SILICON
|
||||
S 12
|
||||
1 96.651837 -0.00044000
|
||||
2 48.652547 0.01867100
|
||||
3 24.490692 -0.15435300
|
||||
4 12.328111 -0.05773800
|
||||
5 6.205717 0.16808700
|
||||
6 3.123831 0.45342800
|
||||
7 1.572472 0.41767500
|
||||
8 0.791550 0.11190100
|
||||
9 0.398450 0.00333700
|
||||
10 0.200572 0.00099500
|
||||
11 0.100964 -0.00003800
|
||||
12 0.050823 0.00006900
|
||||
S 12
|
||||
1 96.651837 -0.00000400
|
||||
2 48.652547 -0.00442100
|
||||
3 24.490692 0.04336200
|
||||
4 12.328111 0.01585300
|
||||
5 6.205717 -0.05170600
|
||||
6 3.123831 -0.16289500
|
||||
7 1.572472 -0.25021800
|
||||
8 0.791550 -0.12421600
|
||||
9 0.398450 0.24632500
|
||||
10 0.200572 0.50589900
|
||||
11 0.100964 0.38631400
|
||||
12 0.050823 0.08770100
|
||||
S 1
|
||||
1 0.086279 1.00000000
|
||||
S 1
|
||||
1 0.052598 1.00000000
|
||||
P 12
|
||||
1 40.315996 0.01293800
|
||||
2 21.171265 0.09812900
|
||||
3 11.117733 0.17932400
|
||||
4 5.838290 0.26388600
|
||||
5 3.065879 0.30927200
|
||||
6 1.609995 0.23274800
|
||||
7 0.845462 0.08590000
|
||||
8 0.443980 0.01026000
|
||||
9 0.233149 0.00156000
|
||||
10 0.122434 -0.00000300
|
||||
11 0.064294 0.00023200
|
||||
12 0.033763 -0.00002300
|
||||
P 12
|
||||
1 40.315996 0.00283300
|
||||
2 21.171265 0.02086900
|
||||
3 11.117733 0.03823600
|
||||
4 5.838290 0.05967900
|
||||
5 3.065879 0.07277600
|
||||
6 1.609995 0.06112900
|
||||
7 0.845462 -0.01677600
|
||||
8 0.443980 -0.17225900
|
||||
9 0.233149 -0.32119600
|
||||
10 0.122434 -0.36282800
|
||||
11 0.064294 -0.22078900
|
||||
12 0.033763 -0.05515200
|
||||
P 1
|
||||
1 0.079370 1.00000000
|
||||
P 1
|
||||
1 0.025699 1.00000000
|
||||
D 1
|
||||
1 0.274454 1.00000000
|
||||
D 1
|
||||
1 0.082112 1.00000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 12
|
||||
1 269.443884 0.00005500
|
||||
2 127.601401 -0.00062400
|
||||
3 60.428603 0.01940000
|
||||
4 28.617367 -0.16550900
|
||||
5 13.552418 -0.05426500
|
||||
6 6.418062 0.25444000
|
||||
7 3.039422 0.54966100
|
||||
8 1.439389 0.32228500
|
||||
9 0.681656 0.02663200
|
||||
10 0.322814 0.00420300
|
||||
11 0.152876 -0.00123300
|
||||
12 0.072398 0.00049700
|
||||
S 12
|
||||
1 269.443884 0.00001800
|
||||
2 127.601401 -0.00002600
|
||||
3 60.428603 -0.00493300
|
||||
4 28.617367 0.05012000
|
||||
5 13.552418 0.01580100
|
||||
6 6.418062 -0.08446300
|
||||
7 3.039422 -0.24674200
|
||||
8 1.439389 -0.27632600
|
||||
9 0.681656 0.10027400
|
||||
10 0.322814 0.51720100
|
||||
11 0.152876 0.47975800
|
||||
12 0.072398 0.12409900
|
||||
S 1
|
||||
1 0.111116 1.00000000
|
||||
S 1
|
||||
1 0.070425 1.00000000
|
||||
P 12
|
||||
1 48.154282 0.01288400
|
||||
2 25.406431 0.09709500
|
||||
3 13.404555 0.17821500
|
||||
4 7.072308 0.26596400
|
||||
5 3.731384 0.31293300
|
||||
6 1.968696 0.23068600
|
||||
7 1.038693 0.08048900
|
||||
8 0.548020 0.00908500
|
||||
9 0.289138 0.00124800
|
||||
10 0.152550 -0.00006600
|
||||
11 0.080486 0.00012900
|
||||
12 0.042465 -0.00002900
|
||||
P 12
|
||||
1 48.154282 -0.00315200
|
||||
2 25.406431 -0.02300600
|
||||
3 13.404555 -0.04239800
|
||||
4 7.072308 -0.06747700
|
||||
5 3.731384 -0.08295200
|
||||
6 1.968696 -0.06602600
|
||||
7 1.038693 0.03446800
|
||||
8 0.548020 0.20901800
|
||||
9 0.289138 0.34717900
|
||||
10 0.152550 0.34480600
|
||||
11 0.080486 0.18173100
|
||||
12 0.042465 0.03664900
|
||||
P 1
|
||||
1 0.110006 1.00000000
|
||||
P 1
|
||||
1 0.032651 1.00000000
|
||||
D 1
|
||||
1 0.373518 1.00000000
|
||||
D 1
|
||||
1 0.111363 1.00000000
|
||||
|
||||
SULFUR
|
||||
S 12
|
||||
1 306.317903 0.00006400
|
||||
2 146.602801 -0.00078500
|
||||
3 70.163647 0.02247100
|
||||
4 33.580104 -0.16987100
|
||||
5 16.071334 -0.06189700
|
||||
6 7.691691 0.24003900
|
||||
7 3.681219 0.55164900
|
||||
8 1.761820 0.33438600
|
||||
9 0.843202 0.03132300
|
||||
10 0.403554 0.00443600
|
||||
11 0.193140 -0.00101500
|
||||
12 0.092436 0.00050700
|
||||
S 12
|
||||
1 306.317903 0.00002100
|
||||
2 146.602801 -0.00000400
|
||||
3 70.163647 -0.00611900
|
||||
4 33.580104 0.05447100
|
||||
5 16.071334 0.01934400
|
||||
6 7.691691 -0.08383900
|
||||
7 3.681219 -0.26532200
|
||||
8 1.761820 -0.29306500
|
||||
9 0.843202 0.11373000
|
||||
10 0.403554 0.52928200
|
||||
11 0.193140 0.46625400
|
||||
12 0.092436 0.12580000
|
||||
S 1
|
||||
1 0.138193 1.00000000
|
||||
S 1
|
||||
1 0.091639 1.00000000
|
||||
P 12
|
||||
1 55.148271 0.01344700
|
||||
2 29.056588 0.10167000
|
||||
3 15.309371 0.18519200
|
||||
4 8.066220 0.27583600
|
||||
5 4.249940 0.31707300
|
||||
6 2.239213 0.21706600
|
||||
7 1.179799 0.06576500
|
||||
8 0.621614 0.00651700
|
||||
9 0.327517 0.00111100
|
||||
10 0.172562 0.00022200
|
||||
11 0.090920 0.00018100
|
||||
12 0.047904 0.00000800
|
||||
P 12
|
||||
1 55.148271 0.00354200
|
||||
2 29.056588 0.02579700
|
||||
3 15.309371 0.04726000
|
||||
4 8.066220 0.07559400
|
||||
5 4.249940 0.09198000
|
||||
6 2.239213 0.06206700
|
||||
7 1.179799 -0.07125300
|
||||
8 0.621614 -0.25020600
|
||||
9 0.327517 -0.34929500
|
||||
10 0.172562 -0.31270000
|
||||
11 0.090920 -0.15589800
|
||||
12 0.047904 -0.03041800
|
||||
P 1
|
||||
1 0.132347 1.00000000
|
||||
P 1
|
||||
1 0.043576 1.00000000
|
||||
D 1
|
||||
1 0.480399 1.00000000
|
||||
D 1
|
||||
1 0.145431 1.00000000
|
||||
|
||||
CHLORINE
|
||||
S 10
|
||||
1 15.583847 0.002501
|
||||
2 8.858485 -0.010046
|
||||
3 5.035519 0.085810
|
||||
4 2.862391 -0.290136
|
||||
5 1.627098 -0.140314
|
||||
6 0.924908 0.146839
|
||||
7 0.525755 0.392484
|
||||
8 0.298860 0.425061
|
||||
9 0.169884 0.227195
|
||||
10 0.096569 0.059828
|
||||
S 1
|
||||
1 0.648040 1.000000
|
||||
S 1
|
||||
1 0.151979 1.000000
|
||||
P 10
|
||||
1 7.682894 -0.004609
|
||||
2 4.507558 -0.001798
|
||||
3 2.644587 -0.068614
|
||||
4 1.551581 0.062352
|
||||
5 0.910313 0.166337
|
||||
6 0.534081 0.282292
|
||||
7 0.313346 0.275967
|
||||
8 0.183840 0.241328
|
||||
9 0.107859 0.110223
|
||||
10 0.063281 0.040289
|
||||
P 1
|
||||
1 0.633351 1.000000
|
||||
P 1
|
||||
1 0.405005 1.000000
|
||||
D 1
|
||||
1 0.633222 1.000000
|
||||
D 1
|
||||
1 0.211734 1.000000
|
||||
|
||||
ARGON
|
||||
S 12
|
||||
1 400.805381 0.00009200
|
||||
2 194.251428 -0.00125400
|
||||
3 94.144487 0.02887900
|
||||
4 45.627384 -0.17710600
|
||||
5 22.113437 -0.07716500
|
||||
6 10.717338 0.21018700
|
||||
7 5.194187 0.55436900
|
||||
8 2.517377 0.35907000
|
||||
9 1.220054 0.04076900
|
||||
10 0.591302 0.00508700
|
||||
11 0.286576 -0.00064400
|
||||
12 0.138890 0.00053300
|
||||
S 12
|
||||
1 400.805381 0.00001900
|
||||
2 194.251428 0.00011400
|
||||
3 94.144487 -0.00869300
|
||||
4 45.627384 0.06117500
|
||||
5 22.113437 0.02679200
|
||||
6 10.717338 -0.07778000
|
||||
7 5.194187 -0.29074700
|
||||
8 2.517377 -0.32003600
|
||||
9 1.220054 0.12393300
|
||||
10 0.591302 0.53916300
|
||||
11 0.286576 0.45626000
|
||||
12 0.138890 0.13189200
|
||||
S 1
|
||||
1 0.200844 1.00000000
|
||||
S 1
|
||||
1 0.100422 1.00000000
|
||||
P 12
|
||||
1 71.845693 0.01423900
|
||||
2 38.318786 0.10317800
|
||||
3 20.437263 0.18518400
|
||||
4 10.900182 0.27635700
|
||||
5 5.813595 0.31813000
|
||||
6 3.100671 0.21149400
|
||||
7 1.653738 0.06192600
|
||||
8 0.882019 0.00582100
|
||||
9 0.470423 0.00083800
|
||||
10 0.250899 -0.00004700
|
||||
11 0.133817 0.00007700
|
||||
12 0.071371 -0.00001800
|
||||
P 12
|
||||
1 71.845693 0.00414500
|
||||
2 38.318786 0.02880000
|
||||
3 20.437263 0.05191600
|
||||
4 10.900182 0.08435600
|
||||
5 5.813595 0.10330300
|
||||
6 3.100671 0.05976300
|
||||
7 1.653738 -0.09852400
|
||||
8 0.882019 -0.27287100
|
||||
9 0.470423 -0.34211200
|
||||
10 0.250899 -0.28931700
|
||||
11 0.133817 -0.14332900
|
||||
12 0.071371 -0.03249500
|
||||
P 1
|
||||
1 0.205249 1.00000000
|
||||
P 1
|
||||
1 0.102624 1.00000000
|
||||
D 1
|
||||
1 0.745011 1.00000000
|
||||
D 1
|
||||
1 0.372505 1.00000000
|
||||
CALCIUM
|
||||
S 13
|
||||
1 38.909972 0.00094450
|
||||
2 20.573489 -0.01770900
|
||||
3 10.878148 0.14349340
|
||||
4 5.751777 -0.28035140
|
||||
5 3.041228 -0.28847700
|
||||
6 1.608037 0.17248640
|
||||
7 0.850243 0.55290080
|
||||
8 0.449563 0.46769880
|
||||
9 0.237704 0.09929150
|
||||
10 0.125685 0.00665130
|
||||
11 0.066456 -0.00192570
|
||||
12 0.035138 0.00096120
|
||||
13 0.018579 -0.00024390
|
||||
S 13
|
||||
1 38.909972 -0.00018310
|
||||
2 20.573489 0.00425520
|
||||
3 10.878148 -0.03727720
|
||||
4 5.751777 0.07704740
|
||||
5 3.041228 0.07822310
|
||||
6 1.608037 -0.05175260
|
||||
7 0.850243 -0.17462310
|
||||
8 0.449563 -0.25326320
|
||||
9 0.237704 -0.16061050
|
||||
10 0.125685 0.12654760
|
||||
11 0.066456 0.46487670
|
||||
12 0.035138 0.47840060
|
||||
13 0.018579 0.15642960
|
||||
P 12
|
||||
1 31.519451 -0.00013110
|
||||
2 15.831494 0.00581110
|
||||
3 7.951795 -0.04461000
|
||||
4 3.994003 -0.04239180
|
||||
5 2.006096 0.18028850
|
||||
6 1.007616 0.40747440
|
||||
7 0.506102 0.38646720
|
||||
8 0.254203 0.15452190
|
||||
9 0.127681 0.01706770
|
||||
10 0.064131 0.00315970
|
||||
11 0.032211 -0.00022470
|
||||
12 0.016179 0.00016830
|
||||
P 12
|
||||
1 31.519451 0.00002060
|
||||
2 15.831494 -0.00124550
|
||||
3 7.951795 0.01011140
|
||||
4 3.994003 0.00894270
|
||||
5 2.006096 -0.04458680
|
||||
6 1.007616 -0.09627520
|
||||
7 0.506102 -0.11300730
|
||||
8 0.254203 -0.06533320
|
||||
9 0.127681 0.14680910
|
||||
10 0.064131 0.44119800
|
||||
11 0.032211 0.42763180
|
||||
12 0.016179 0.12519670
|
||||
D 11
|
||||
1 28.997930 0.00227830
|
||||
2 13.712713 0.01197270
|
||||
3 6.484549 0.02273230
|
||||
4 3.066452 0.06997740
|
||||
5 1.450082 0.12588700
|
||||
6 0.685723 0.17597110
|
||||
7 0.324269 0.20962750
|
||||
8 0.153342 0.25661550
|
||||
9 0.072513 0.28874140
|
||||
10 0.034291 0.22477940
|
||||
11 0.016216 0.08294810
|
||||
S 1
|
||||
1 1.383790 1.00000000
|
||||
S 1
|
||||
1 0.701508 1.00000000
|
||||
S 1
|
||||
1 0.066369 1.00000000
|
||||
S 1
|
||||
1 0.026432 1.00000000
|
||||
S 1
|
||||
1 0.006700 1.00000000
|
||||
P 1
|
||||
1 0.563426 1.00000000
|
||||
P 1
|
||||
1 0.261483 1.00000000
|
||||
P 1
|
||||
1 0.076223 1.00000000
|
||||
P 1
|
||||
1 0.027633 1.00000000
|
||||
P 1
|
||||
1 0.005400 1.00000000
|
||||
D 1
|
||||
1 1.493098 1.00000000
|
||||
D 1
|
||||
1 0.050522 1.00000000
|
||||
D 1
|
||||
1 0.008800 1.00000000
|
||||
|
||||
SCANDIUM
|
||||
S 13
|
||||
@ -640,6 +316,20 @@ F 1
|
||||
1 0.083742 1.00000000
|
||||
F 1
|
||||
1 0.280673 1.00000000
|
||||
S 1
|
||||
1 0.531583 1.00000000
|
||||
S 1
|
||||
1 2.006315 1.00000000
|
||||
P 1
|
||||
1 0.608728 1.00000000
|
||||
P 1
|
||||
1 2.759507 1.00000000
|
||||
D 1
|
||||
1 1.412796 1.00000000
|
||||
D 1
|
||||
1 4.010741 1.00000000
|
||||
F 1
|
||||
1 1.670187 1.00000000
|
||||
|
||||
TITANIUM
|
||||
S 13
|
||||
@ -766,6 +456,20 @@ F 1
|
||||
1 0.146931 1.00000000
|
||||
F 1
|
||||
1 0.499717 1.00000000
|
||||
S 1
|
||||
1 0.591537 1.00000000
|
||||
S 1
|
||||
1 2.205011 1.00000000
|
||||
P 1
|
||||
1 0.675360 1.00000000
|
||||
P 1
|
||||
1 3.138882 1.00000000
|
||||
D 1
|
||||
1 1.759833 1.00000000
|
||||
D 1
|
||||
1 5.086016 1.00000000
|
||||
F 1
|
||||
1 2.117563 1.00000000
|
||||
|
||||
VANADIUM
|
||||
S 13
|
||||
@ -892,6 +596,20 @@ F 1
|
||||
1 0.308388 1.00000000
|
||||
F 1
|
||||
1 1.138450 1.00000000
|
||||
S 1
|
||||
1 0.736615 1.00000000
|
||||
S 1
|
||||
1 2.619861 1.00000000
|
||||
P 1
|
||||
1 0.973954 1.00000000
|
||||
P 1
|
||||
1 4.004062 1.00000000
|
||||
D 1
|
||||
1 0.749306 1.00000000
|
||||
D 1
|
||||
1 1.799378 1.00000000
|
||||
F 1
|
||||
1 3.352552 1.00000000
|
||||
|
||||
CHROMIUM
|
||||
S 13
|
||||
@ -1018,6 +736,20 @@ F 1
|
||||
1 0.311720 1.00000000
|
||||
F 1
|
||||
1 1.112997 1.00000000
|
||||
S 1
|
||||
1 0.734112 1.00000000
|
||||
S 1
|
||||
1 2.811823 1.00000000
|
||||
P 1
|
||||
1 0.851456 1.00000000
|
||||
P 1
|
||||
1 3.937167 1.00000000
|
||||
D 1
|
||||
1 0.845872 1.00000000
|
||||
D 1
|
||||
1 2.147155 1.00000000
|
||||
F 1
|
||||
1 3.530639 1.00000000
|
||||
|
||||
MANGANESE
|
||||
S 13
|
||||
@ -1144,6 +876,20 @@ F 1
|
||||
1 0.373591 1.00000000
|
||||
F 1
|
||||
1 1.357898 1.00000000
|
||||
S 1
|
||||
1 0.832852 1.00000000
|
||||
S 1
|
||||
1 3.133156 1.00000000
|
||||
P 1
|
||||
1 1.020743 1.00000000
|
||||
P 1
|
||||
1 4.582593 1.00000000
|
||||
D 1
|
||||
1 0.985022 1.00000000
|
||||
D 1
|
||||
1 2.435684 1.00000000
|
||||
F 1
|
||||
1 4.198704 1.00000000
|
||||
|
||||
IRON
|
||||
S 13
|
||||
@ -1270,6 +1016,20 @@ F 1
|
||||
1 0.463696 1.00000000
|
||||
F 1
|
||||
1 1.696126 1.00000000
|
||||
S 1
|
||||
1 0.909741 1.00000000
|
||||
S 1
|
||||
1 3.519995 1.00000000
|
||||
P 1
|
||||
1 1.151345 1.00000000
|
||||
P 1
|
||||
1 5.187368 1.00000000
|
||||
D 1
|
||||
1 1.172100 1.00000000
|
||||
D 1
|
||||
1 2.828034 1.00000000
|
||||
F 1
|
||||
1 5.078925 1.00000000
|
||||
|
||||
COBALT
|
||||
S 13
|
||||
@ -1396,6 +1156,20 @@ F 1
|
||||
1 0.557444 1.00000000
|
||||
F 1
|
||||
1 2.012568 1.00000000
|
||||
S 1
|
||||
1 1.010269 1.00000000
|
||||
S 1
|
||||
1 3.893671 1.00000000
|
||||
P 1
|
||||
1 1.270490 1.00000000
|
||||
P 1
|
||||
1 5.677091 1.00000000
|
||||
D 1
|
||||
1 1.291245 1.00000000
|
||||
D 1
|
||||
1 3.118104 1.00000000
|
||||
F 1
|
||||
1 5.891548 1.00000000
|
||||
|
||||
NICKEL
|
||||
S 13
|
||||
@ -1522,7 +1296,21 @@ F 1
|
||||
1 0.650562 1.00000000
|
||||
F 1
|
||||
1 2.317543 1.00000000
|
||||
|
||||
S 1
|
||||
1 1.099912 1.00000000
|
||||
S 1
|
||||
1 4.266474 1.00000000
|
||||
P 1
|
||||
1 1.398024 1.00000000
|
||||
P 1
|
||||
1 6.294441 1.00000000
|
||||
D 1
|
||||
1 1.406397 1.00000000
|
||||
D 1
|
||||
1 3.410393 1.00000000
|
||||
F 1
|
||||
1 6.722827 1.00000000
|
||||
|
||||
COPPER
|
||||
S 13
|
||||
1 104.471138 0.00074100
|
||||
@ -1648,6 +1436,20 @@ F 1
|
||||
1 0.771675 1.00000000
|
||||
F 1
|
||||
1 2.739578 1.00000000
|
||||
S 1
|
||||
1 1.218913 1.00000000
|
||||
S 1
|
||||
1 4.750059 1.00000000
|
||||
P 1
|
||||
1 1.551117 1.00000000
|
||||
P 1
|
||||
1 6.973554 1.00000000
|
||||
D 1
|
||||
1 1.873424 1.00000000
|
||||
D 1
|
||||
1 4.248371 1.00000000
|
||||
F 1
|
||||
1 6.750816 1.00000000
|
||||
|
||||
ZINC
|
||||
S 13
|
||||
@ -1774,4 +1576,19 @@ F 1
|
||||
1 0.893402 1.00000000
|
||||
F 1
|
||||
1 3.171936 1.00000000
|
||||
S 1
|
||||
1 1.375940 1.00000000
|
||||
S 1
|
||||
1 5.098898 1.00000000
|
||||
P 1
|
||||
1 1.706665 1.00000000
|
||||
P 1
|
||||
1 7.892989 1.00000000
|
||||
D 1
|
||||
1 2.029918 1.00000000
|
||||
D 1
|
||||
1 4.655140 1.00000000
|
||||
F 1
|
||||
1 8.867564 1.00000000
|
||||
|
||||
$END
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2866
data/basis/aug-cc-pvtz_ecp_ccecp
Normal file
2866
data/basis/aug-cc-pvtz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
3060
data/basis/cc-pcv5z_ecp_ccecp
Normal file
3060
data/basis/cc-pcv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
1502
data/basis/cc-pcvdz_ecp_ccecp
Normal file
1502
data/basis/cc-pcvdz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1019
data/basis/cc-pv5z_ecp_bfd
Normal file
1019
data/basis/cc-pv5z_ecp_bfd
Normal file
File diff suppressed because it is too large
Load Diff
4156
data/basis/cc-pv5z_ecp_ccecp
Normal file
4156
data/basis/cc-pv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
3370
data/basis/cc-pvqz_ecp_ccecp
Normal file
3370
data/basis/cc-pvqz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2654
data/basis/cc-pvtz_ecp_ccecp
Normal file
2654
data/basis/cc-pvtz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
433
data/pseudo/ccecp
Normal file
433
data/pseudo/ccecp
Normal file
@ -0,0 +1,433 @@
|
||||
H GEN 0 1
|
||||
3
|
||||
1.00000000000000 1 21.24359508259891
|
||||
21.24359508259891 3 21.24359508259891
|
||||
-10.85192405303825 2 21.77696655044365
|
||||
1
|
||||
0.00000000000000 2 1.000000000000000
|
||||
|
||||
He GEN 0 1
|
||||
3
|
||||
2.000000 1 32.000000
|
||||
64.00000 3 32.000000
|
||||
-27.70084 2 33.713355
|
||||
1
|
||||
0.000000 2 1.0000000
|
||||
|
||||
Li GEN 2 1
|
||||
3
|
||||
1.000 1 15.0000000000000
|
||||
15.0000000000000 3 15.0479971422127
|
||||
-1.24272969818004 2 1.80605426846072
|
||||
1
|
||||
6.75286789026804 2 1.33024777689591
|
||||
|
||||
Be GEN 2 1
|
||||
4
|
||||
2 1 17.94900205362972
|
||||
35.89800410725944 3 24.13200289331664
|
||||
-12.77499846818315 2 20.13800265282147
|
||||
-2.96001382478467 2 4.333170937885760
|
||||
1
|
||||
12.66391859014478 2 2.487403700772570
|
||||
|
||||
B GEN 2 1
|
||||
3
|
||||
3.00000 1 31.49298
|
||||
94.47895 3 22.56509
|
||||
-9.74800 2 8.64669
|
||||
1
|
||||
20.74800 2 4.06246
|
||||
|
||||
C GEN 2 1
|
||||
3
|
||||
4.00000 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
-25.81955 2 7.38188
|
||||
1
|
||||
52.13345 2 7.76079
|
||||
|
||||
N GEN 2 1
|
||||
6
|
||||
3.25000 1 12.91881
|
||||
1.75000 1 9.22825
|
||||
41.98612 3 12.96581
|
||||
16.14945 3 8.05477
|
||||
-26.09522 2 12.54876
|
||||
-10.32626 2 7.53360
|
||||
2
|
||||
34.77692 2 9.41609
|
||||
15.20330 2 8.16694
|
||||
|
||||
O GEN 2 1
|
||||
3
|
||||
6.000000 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.87600 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.0 1 12.08758490486192
|
||||
84.61309433403344 3 12.83806306400466
|
||||
-53.02751706539332 2 12.31234562699041
|
||||
1
|
||||
78.90177172847011 2 14.78076492090162
|
||||
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.000 1 14.79351199705315
|
||||
118.34809597642520 3 16.58203947626090
|
||||
-70.27885884380557 2 16.08073529218220
|
||||
1
|
||||
81.62205749824426 2 16.55441468334002
|
||||
|
||||
Na GEN 10 2
|
||||
3
|
||||
1.000000 1 4.311678
|
||||
4.311678 3 1.925689
|
||||
-2.083137 2 1.549498
|
||||
2
|
||||
6.234064 2 5.377666
|
||||
9.075931 2 1.408414
|
||||
2
|
||||
3.232724 2 1.379949
|
||||
2.494079 2 0.862453
|
||||
|
||||
Mg GEN 10 2
|
||||
3
|
||||
2.000000 1 6.048538
|
||||
12.097075 3 2.796989
|
||||
-17.108313 2 2.547408
|
||||
2
|
||||
6.428631 2 5.936017
|
||||
14.195491 2 1.592891
|
||||
2
|
||||
3.315069 2 1.583969
|
||||
4.403025 2 1.077297
|
||||
|
||||
Al GEN 10 2
|
||||
3
|
||||
3.000000 1 5.073893
|
||||
15.221680 3 8.607001
|
||||
-11.165685 2 3.027490
|
||||
2
|
||||
14.879513 2 7.863954
|
||||
20.746863 2 2.061358
|
||||
2
|
||||
7.786227 2 3.125175
|
||||
7.109015 2 1.414930
|
||||
|
||||
Si GEN 10 2
|
||||
3
|
||||
4.000000 1 5.168316
|
||||
20.673264 3 8.861690
|
||||
-14.818174 2 3.933474
|
||||
2
|
||||
14.832760 2 9.447023
|
||||
26.349664 2 2.553812
|
||||
2
|
||||
7.621400 2 3.660001
|
||||
10.331583 2 1.903653
|
||||
|
||||
P GEN 10 2
|
||||
3
|
||||
5.000000 1 5.872694
|
||||
29.363469 3 9.891298
|
||||
-17.011136 2 4.692469
|
||||
2
|
||||
15.259383 2 12.091334
|
||||
31.707918 2 3.044535
|
||||
2
|
||||
7.747190 2 4.310884
|
||||
13.932528 2 2.426903
|
||||
|
||||
S GEN 10 2
|
||||
3
|
||||
6.000000 1 6.151144
|
||||
36.906864 3 11.561575
|
||||
-19.819533 2 5.390961
|
||||
2
|
||||
15.925748 2 16.117687
|
||||
38.515895 2 3.608629
|
||||
2
|
||||
8.062221 2 6.228956
|
||||
18.737525 2 2.978074
|
||||
|
||||
Cl GEN 10 2
|
||||
3
|
||||
7.000000 1 7.944352
|
||||
55.610463 3 12.801261
|
||||
-22.860784 2 6.296744
|
||||
2
|
||||
15.839234 2 17.908432
|
||||
44.469504 2 4.159880
|
||||
2
|
||||
8.321946 2 7.931763
|
||||
24.044745 2 3.610412
|
||||
|
||||
Ar GEN 10 2
|
||||
3
|
||||
8.000000 1 8.317181
|
||||
66.537451 3 13.124648
|
||||
-24.100393 2 6.503132
|
||||
2
|
||||
18.910152 2 27.068139
|
||||
53.040012 2 4.801263
|
||||
2
|
||||
8.015534 2 11.135735
|
||||
28.220208 2 4.126631
|
||||
|
||||
K GEN 10 2
|
||||
4
|
||||
9.000 1 7.27386331637373
|
||||
65.46476984736357 3 11.1729834540799
|
||||
-10.84433558416271 2 7.70617523948938
|
||||
-15.96316084113368 2 5.62491694962345
|
||||
2
|
||||
11.86687269408012 2 11.4425076498453
|
||||
90.07677060151201 2 6.53712447768095
|
||||
2
|
||||
11.53420167311457 2 9.63121897030662
|
||||
27.72023517356577 2 4.50881062128081
|
||||
|
||||
Ca GEN 10 2
|
||||
4
|
||||
10.000 1 7.041331745291820
|
||||
70.41331745291820 3 14.01444871170631
|
||||
-92.87298019372959 2 13.76936244330539
|
||||
-5.753568238854550 2 4.717259669813990
|
||||
2
|
||||
149.3026232361631 2 11.24016734279034
|
||||
23.75932943609596 2 5.353611600469730
|
||||
2
|
||||
99.20411436357747 2 13.06654848325639
|
||||
13.45216129084917 2 4.027484971490170
|
||||
|
||||
Sc GEN 10 2
|
||||
4
|
||||
11.00000000 1 16.02394388
|
||||
176.26338271 3 14.08647403
|
||||
-83.68149599 2 11.93985121
|
||||
0.43282764 2 3.69440111
|
||||
2
|
||||
153.96530175 2 11.49466541
|
||||
14.93675657 2 5.01031394
|
||||
2
|
||||
97.21725690 2 11.45126730
|
||||
10.81704018 2 4.76798446
|
||||
|
||||
Ti GEN 10 2
|
||||
4
|
||||
12.00000000 1 18.41366202
|
||||
220.96394426 3 15.92292414
|
||||
-94.29025824 2 13.65000623
|
||||
0.09791142 2 5.09555210
|
||||
2
|
||||
173.94657235 2 12.70580613
|
||||
18.83768333 2 6.11178551
|
||||
2
|
||||
111.45672882 2 12.64091929
|
||||
11.17702682 2 5.35437415
|
||||
|
||||
V GEN 10 2
|
||||
4
|
||||
13.00000000 1 20.32168914
|
||||
264.18195885 3 19.59698040
|
||||
-115.29293208 2 17.33147348
|
||||
-0.66288726 2 5.12320657
|
||||
2
|
||||
195.56713891 2 15.12502150
|
||||
22.88642834 2 6.29898914
|
||||
2
|
||||
126.42119500 2 15.93855113
|
||||
16.03597127 2 5.74006266
|
||||
|
||||
Cr GEN 10 2
|
||||
4
|
||||
14.00000000 1 18.28091074
|
||||
255.93275041 3 17.09800655
|
||||
-132.01826317 2 16.72267276
|
||||
-0.77388761 2 5.02865105
|
||||
2
|
||||
219.48146209 2 16.90078760
|
||||
28.07933176 2 7.33662150
|
||||
2
|
||||
139.98396871 2 17.31974516
|
||||
19.54835786 2 6.92409757
|
||||
|
||||
Mn GEN 10 2
|
||||
4
|
||||
15.00000000 1 21.91937433
|
||||
328.79061500 3 21.35527127
|
||||
-162.05172805 2 21.27162653
|
||||
-1.82694272 2 7.93913962
|
||||
2
|
||||
244.66870492 2 18.92044965
|
||||
33.54162717 2 8.32764757
|
||||
2
|
||||
162.35033685 2 20.17347020
|
||||
24.17956695 2 7.80047874
|
||||
|
||||
Fe GEN 10 2
|
||||
4
|
||||
16.00000000 1 23.22091713
|
||||
371.53467417 3 23.54714679
|
||||
-181.22603445 2 23.47256344
|
||||
-2.37305236 2 9.85238815
|
||||
2
|
||||
277.50032547 2 22.21062697
|
||||
46.20495585 2 9.51515800
|
||||
2
|
||||
194.99875056 2 24.57000871
|
||||
31.67945132 2 8.86648776
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.00000000 1 25.00124115
|
||||
425.02109971 3 22.83490096
|
||||
-195.48211282 2 23.47468155
|
||||
-2.81572866 2 10.33794825
|
||||
2
|
||||
271.77708486 2 23.41427030
|
||||
54.26461121 2 10.76931694
|
||||
2
|
||||
201.53430745 2 25.47446316
|
||||
38.99231927 2 10.68404901
|
||||
|
||||
Ni GEN 10 2
|
||||
4
|
||||
18.000 1 2.82630001015327e+01
|
||||
508.7340018275886 3 2.69360254587070e+01
|
||||
-2.20099999296390e+02 2 2.70860075292970e+01
|
||||
-2.13493270999809e+00 2 1.22130001295874e+01
|
||||
2
|
||||
3.21240002430625e+02 2 2.64320193944270e+01
|
||||
6.03470084610628e+01 2 1.17489696842121e+01
|
||||
2
|
||||
2.36539998999428e+02 2 2.94929998193907e+01
|
||||
4.43969887908906e+01 2 1.15569831458722e+01
|
||||
|
||||
Cu GEN 10 2
|
||||
4
|
||||
19.00000000 1 31.53811263
|
||||
599.22413997 3 31.06925531
|
||||
-244.68915484 2 30.59035868
|
||||
-1.29349525 2 14.05141063
|
||||
2
|
||||
370.71371824 2 29.35562242
|
||||
66.27560813 2 12.77235919
|
||||
2
|
||||
271.66281028 2 33.51694543
|
||||
49.76265057 2 12.52471484
|
||||
|
||||
Zn GEN 10 2
|
||||
4
|
||||
20.00000000 1 35.80797616
|
||||
716.15952323 3 34.53646083
|
||||
-204.68393323 2 28.62830178
|
||||
0.76026614 2 7.96239682
|
||||
2
|
||||
431.70804302 2 35.02141356
|
||||
95.87640437 2 14.63498691
|
||||
2
|
||||
313.57770563 2 42.22979234
|
||||
74.01270048 2 14.57429304
|
||||
|
||||
Ga GEN 28 3
|
||||
4
|
||||
3.0 1 17.00473938158134
|
||||
51.01421814474402 3 14.99961796477555
|
||||
-39.00062591247301 2 11.99279249750992
|
||||
35.44659356093000 2 14.99282276192415
|
||||
2
|
||||
21.78930966695012 2 1.85781132082231
|
||||
-2.86685089713932 2 0.91950586478827
|
||||
2
|
||||
18.63985979160424 2 1.92030166263971
|
||||
-1.63369679761927 2 1.00895888918239
|
||||
2
|
||||
2.03523714898590 2 0.62750876923831
|
||||
-0.08532375682035 2 0.32619029984635
|
||||
|
||||
Ge GEN 28 3
|
||||
4
|
||||
4.0 1 1.478962662442
|
||||
5.9158506497680 3 3.188905647765
|
||||
-12.033712959815 2 1.927438978253
|
||||
1.283543489065 2 1.545539235916
|
||||
2
|
||||
43.265429324814 2 2.894473589836
|
||||
-1.909339873965 2 1.550339816290
|
||||
2
|
||||
35.263014141211 2 2.986528872039
|
||||
0.963439928853 2 1.283381203893
|
||||
2
|
||||
2.339019442484 2 1.043001142249
|
||||
0.541380654081 2 0.554562729807
|
||||
|
||||
As GEN 28 3
|
||||
4
|
||||
5.0 1 1.28593131534589
|
||||
6.429656576729450 3 9.93487432688877
|
||||
-15.01243900647766 2 1.89568153750512
|
||||
2.89881363078702 2 1.72825641453405
|
||||
2
|
||||
75.65519437230579 2 3.47938697518409
|
||||
-3.31145348709338 2 1.63747973017064
|
||||
2
|
||||
67.96186740640852 2 3.22936389274538
|
||||
-3.09455795155570 2 1.66636575135787
|
||||
2
|
||||
24.30473448724631 2 2.06816256325470
|
||||
0.93945624468575 2 1.54699940726544
|
||||
|
||||
Se GEN 28 3
|
||||
4
|
||||
6.0 1 2.97705189898323
|
||||
17.862311393899380 3 7.01667360591764
|
||||
-20.00913150638712 2 3.96066255032528
|
||||
10.00573531473560 2 5.02826321004214
|
||||
2
|
||||
71.37928031464314 2 4.17536331935161
|
||||
0.42619859321245 2 2.14491059745542
|
||||
2
|
||||
50.94828961394475 2 4.28772186507645
|
||||
5.54288117697892 2 2.09538253707367
|
||||
2
|
||||
6.20469719059516 2 1.39403720595047
|
||||
0.53395702862692 2 1.69659923150419
|
||||
|
||||
Br GEN 28 3
|
||||
4
|
||||
7.00000000000000 1 3.665770450000000
|
||||
25.6603931500000 3 5.293022720000000
|
||||
13.0402619252684 2 3.176376149835153
|
||||
-21.908838668870 2 2.897543523376016
|
||||
2
|
||||
85.8843473075379 2 4.971806723636273
|
||||
4.62125463404037 2 2.042687217782981
|
||||
2
|
||||
55.3617154916148 2 4.711839367430644
|
||||
11.0314096124871 2 2.384292508891309
|
||||
2
|
||||
26.4104098578207 2 3.412863477885576
|
||||
5.46873883641966 2 1.530284946887900
|
||||
|
||||
Kr GEN 28 3
|
||||
4
|
||||
8.0 1 10.79423805030976
|
||||
86.353904402478080 3 13.32338941541937
|
||||
-11.11453291523170 2 9.292050205053670
|
||||
10.22951903851239 2 20.14895793077237
|
||||
2
|
||||
92.88955174083402 2 5.49072858263344
|
||||
12.92947788650997 2 3.86301190150576
|
||||
2
|
||||
43.09952401633328 2 4.03857692489950
|
||||
9.50975957670500 2 3.30678898758958
|
||||
2
|
||||
17.80494496367218 2 4.21348003421066
|
||||
4.58911494794530 2 1.54989721316990
|
||||
|
||||
263
data/pseudo/ncsu
263
data/pseudo/ncsu
@ -1,263 +0,0 @@
|
||||
H GEN 0 1
|
||||
3
|
||||
1.00000000000000 1 21.24359508259891
|
||||
21.24359508259891 3 21.24359508259891
|
||||
-10.85192405303825 2 21.77696655044365
|
||||
1
|
||||
0.00000000000000 2 1.000000000000000
|
||||
|
||||
B GEN 2 1
|
||||
3
|
||||
3.00000 1 31.49298
|
||||
94.47895 3 22.56509
|
||||
-9.74800 2 8.64669
|
||||
1
|
||||
20.74800 2 4.06246
|
||||
|
||||
C GEN 2 1
|
||||
3
|
||||
4.00000 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
-25.81955 2 7.38188
|
||||
1
|
||||
52.13345 2 7.76079
|
||||
|
||||
N GEN 2 1
|
||||
6
|
||||
3.25000 1 12.91881
|
||||
1.75000 1 9.22825
|
||||
41.98612 3 12.96581
|
||||
16.14945 3 8.05477
|
||||
-26.09522 2 12.54876
|
||||
-10.32626 2 7.53360
|
||||
2
|
||||
34.77692 2 9.41609
|
||||
15.20330 2 8.16694
|
||||
|
||||
O GEN 2 1
|
||||
3
|
||||
6.000000 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.87600 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.0 1 11.3954401213
|
||||
79.7680808491 3 10.49201883
|
||||
-49.4990068225 2 10.2868054098
|
||||
1
|
||||
51.3934743997 2 11.3903478843
|
||||
|
||||
Na GEN 10 2
|
||||
3
|
||||
1.000000 1 4.311678
|
||||
4.311678 3 1.925689
|
||||
-2.083137 2 1.549498
|
||||
2
|
||||
6.234064 2 5.377666
|
||||
9.075931 2 1.408414
|
||||
2
|
||||
3.232724 2 1.379949
|
||||
2.494079 2 0.862453
|
||||
|
||||
Mg GEN 10 2
|
||||
3
|
||||
2.000000 1 6.048538
|
||||
12.097075 3 2.796989
|
||||
-17.108313 2 2.547408
|
||||
2
|
||||
6.428631 2 5.936017
|
||||
14.195491 2 1.592891
|
||||
2
|
||||
3.315069 2 1.583969
|
||||
4.403025 2 1.077297
|
||||
|
||||
Al GEN 2 1
|
||||
3
|
||||
11.000000 1 11.062056
|
||||
121.682619 3 12.369778
|
||||
-82.624567 2 11.965444
|
||||
2
|
||||
25.157259 2 81.815564
|
||||
113.067525 2 24.522883
|
||||
|
||||
Si GEN 10 2
|
||||
3
|
||||
4.000000 1 5.168316
|
||||
20.673264 3 8.861690
|
||||
-14.818174 2 3.933474
|
||||
2
|
||||
14.832760 2 9.447023
|
||||
26.349664 2 2.553812
|
||||
2
|
||||
7.621400 2 3.660001
|
||||
10.331583 2 1.903653
|
||||
|
||||
P GEN 2 1
|
||||
3
|
||||
13.000000 1 15.073300
|
||||
195.952906 3 18.113176
|
||||
-117.611086 2 17.371539
|
||||
2
|
||||
25.197230 2 101.982019
|
||||
189.426261 2 37.485881
|
||||
|
||||
S GEN 2 1
|
||||
3
|
||||
14.000000 1 17.977612
|
||||
251.686565 3 20.435964
|
||||
-135.538891 2 19.796579
|
||||
2
|
||||
25.243283 2 111.936344
|
||||
227.060768 2 43.941844
|
||||
|
||||
Cl GEN 2 1
|
||||
3
|
||||
15.000000 1 22.196266
|
||||
332.943994 3 26.145117
|
||||
-161.999982 2 25.015118
|
||||
2
|
||||
26.837357 2 124.640433
|
||||
277.296696 2 52.205433
|
||||
|
||||
Ar GEN 2 1
|
||||
3
|
||||
16.000000 1 23.431337
|
||||
374.901386 3 26.735872
|
||||
-178.039517 2 26.003325
|
||||
2
|
||||
25.069215 2 135.620522
|
||||
332.151842 2 60.471053
|
||||
|
||||
Sc GEN 10 2
|
||||
4
|
||||
11.00000000 1 16.02394388
|
||||
176.26338271 3 14.08647403
|
||||
-83.68149599 2 11.93985121
|
||||
0.43282764 2 3.69440111
|
||||
2
|
||||
153.96530175 2 11.49466541
|
||||
14.93675657 2 5.01031394
|
||||
2
|
||||
97.21725690 2 11.45126730
|
||||
10.81704018 2 4.76798446
|
||||
|
||||
Ti GEN 10 2
|
||||
4
|
||||
12.00000000 1 18.41366202
|
||||
220.96394426 3 15.92292414
|
||||
-94.29025824 2 13.65000623
|
||||
0.09791142 2 5.09555210
|
||||
2
|
||||
173.94657235 2 12.70580613
|
||||
18.83768333 2 6.11178551
|
||||
2
|
||||
111.45672882 2 12.64091929
|
||||
11.17702682 2 5.35437415
|
||||
|
||||
V GEN 10 2
|
||||
4
|
||||
13.00000000 1 20.32168914
|
||||
264.18195885 3 19.59698040
|
||||
-115.29293208 2 17.33147348
|
||||
-0.66288726 2 5.12320657
|
||||
2
|
||||
195.56713891 2 15.12502150
|
||||
22.88642834 2 6.29898914
|
||||
2
|
||||
126.42119500 2 15.93855113
|
||||
16.03597127 2 5.74006266
|
||||
|
||||
Cr GEN 10 2
|
||||
4
|
||||
14.00000000 1 18.28091074
|
||||
255.93275041 3 17.09800655
|
||||
-132.01826317 2 16.72267276
|
||||
-0.77388761 2 5.02865105
|
||||
2
|
||||
219.48146209 2 16.90078760
|
||||
28.07933176 2 7.33662150
|
||||
2
|
||||
139.98396871 2 17.31974516
|
||||
19.54835786 2 6.92409757
|
||||
|
||||
Mn GEN 10 2
|
||||
4
|
||||
15.00000000 1 21.91937433
|
||||
328.79061500 3 21.35527127
|
||||
-162.05172805 2 21.27162653
|
||||
-1.82694272 2 7.93913962
|
||||
2
|
||||
244.66870492 2 18.92044965
|
||||
33.54162717 2 8.32764757
|
||||
2
|
||||
162.35033685 2 20.17347020
|
||||
24.17956695 2 7.80047874
|
||||
|
||||
Fe GEN 10 2
|
||||
4
|
||||
16.00000000 1 23.22091713
|
||||
371.53467417 3 23.54714679
|
||||
-181.22603445 2 23.47256344
|
||||
-2.37305236 2 9.85238815
|
||||
2
|
||||
277.50032547 2 22.21062697
|
||||
46.20495585 2 9.51515800
|
||||
2
|
||||
194.99875056 2 24.57000871
|
||||
31.67945132 2 8.86648776
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.00000000 1 25.00124115
|
||||
425.02109971 3 22.83490096
|
||||
-195.48211282 2 23.47468155
|
||||
-2.81572866 2 10.33794825
|
||||
2
|
||||
271.77708486 2 23.41427030
|
||||
54.26461121 2 10.76931694
|
||||
2
|
||||
201.53430745 2 25.47446316
|
||||
38.99231927 2 10.68404901
|
||||
|
||||
Ni GEN 10 2
|
||||
4
|
||||
18.000 1 2.82630001015327e+01
|
||||
508.7340018275886 3 2.69360254587070e+01
|
||||
-2.20099999296390e+02 2 2.70860075292970e+01
|
||||
-2.13493270999809e+00 2 1.22130001295874e+01
|
||||
2
|
||||
3.21240002430625e+02 2 2.64320193944270e+01
|
||||
6.03470084610628e+01 2 1.17489696842121e+01
|
||||
2
|
||||
2.36539998999428e+02 2 2.94929998193907e+01
|
||||
4.43969887908906e+01 2 1.15569831458722e+01
|
||||
|
||||
Cu GEN 10 2
|
||||
4
|
||||
19.00000000 1 31.53811263
|
||||
599.22413997 3 31.06925531
|
||||
-244.68915484 2 30.59035868
|
||||
-1.29349525 2 14.05141063
|
||||
2
|
||||
370.71371824 2 29.35562242
|
||||
66.27560813 2 12.77235919
|
||||
2
|
||||
271.66281028 2 33.51694543
|
||||
49.76265057 2 12.52471484
|
||||
|
||||
Zn GEN 10 2
|
||||
4
|
||||
20.00000000 1 35.80797616
|
||||
716.15952323 3 34.53646083
|
||||
-204.68393323 2 28.62830178
|
||||
0.76026614 2 7.96239682
|
||||
2
|
||||
431.70804302 2 35.02141356
|
||||
95.87640437 2 14.63498691
|
||||
2
|
||||
313.57770563 2 42.22979234
|
||||
74.01270048 2 14.57429304
|
||||
|
||||
@ -14,7 +14,7 @@ help:
|
||||
.PHONY: help Makefile auto
|
||||
|
||||
auto:
|
||||
cd source ; python2 auto_generate.py
|
||||
cd source ; python3 auto_generate.py
|
||||
|
||||
# Catch-all target: route all unknown targets to Sphinx using the new
|
||||
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
||||
|
||||
@ -1,9 +1,9 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
from __future__ import print_function
|
||||
|
||||
import os
|
||||
import sys
|
||||
import ConfigParser
|
||||
import configparser
|
||||
|
||||
from module_handler import get_binaries
|
||||
|
||||
@ -27,7 +27,7 @@ def generate_modules(abs_module, entities):
|
||||
EZFIO = os.path.join(abs_module,'EZFIO.cfg')
|
||||
if os.path.exists(EZFIO):
|
||||
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||
config_file = ConfigParser.ConfigParser()
|
||||
config_file = configparser.ConfigParser()
|
||||
with open(EZFIO, 'r') as f:
|
||||
config_file.readfp(f)
|
||||
for section in config_file.sections():
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
# Configuration of IRPF90 package
|
||||
|
||||
# Set the path of IRPF90 here:
|
||||
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
|
||||
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
|
||||
export PATH=${PATH}:${IRPF90_PATH}/bin
|
||||
|
||||
export IRPF90=${IRPF90_PATH}/bin/irpf90
|
||||
@ -10,10 +10,10 @@ function source_if_exists() {
|
||||
if [[ -f $1 ]]; then
|
||||
cd $(dirname $1) ; source $(basename $1) ; cd -
|
||||
fi &> /dev/null
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
source ${QP_ROOT}/etc/autocomplete.rc
|
||||
source_if_exists "${IRPF90_PATH}/irpman-completions.bash"
|
||||
|
||||
|
||||
|
||||
|
||||
@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
|
||||
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
||||
|
||||
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
|
||||
export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
|
||||
|
||||
|
||||
|
||||
@ -170,7 +170,7 @@ _qp_Complete()
|
||||
COMPREPLY=( $(compgen -W "" -- $cur ) )
|
||||
return 0;;
|
||||
-b)
|
||||
COMPREPLY=( $(compgen -W "$( cut -d ' ' -f 1 ${QP_ROOT}/data/basis/00_README.rst | grep -v \'#\' )" -- $cur ) )
|
||||
COMPREPLY=( $(compgen -W "$(ls ${QP_ROOT}/data/basis)" -- $cur ) )
|
||||
return 0
|
||||
;;
|
||||
-p)
|
||||
|
||||
BIN
external/EZFIO.1.6.2.tar.gz
vendored
BIN
external/EZFIO.1.6.2.tar.gz
vendored
Binary file not shown.
BIN
external/EZFIO.2.0.2.tar.gz
vendored
Normal file
BIN
external/EZFIO.2.0.2.tar.gz
vendored
Normal file
Binary file not shown.
46
external/Python/.gitignore
vendored
46
external/Python/.gitignore
vendored
@ -0,0 +1,46 @@
|
||||
# Byte-compiled / optimized / DLL files
|
||||
__pycache__/
|
||||
*.py[cod]
|
||||
|
||||
# C extensions
|
||||
*.so
|
||||
|
||||
# Distribution / packaging
|
||||
.Python
|
||||
env/
|
||||
build/
|
||||
develop-eggs/
|
||||
dist/
|
||||
downloads/
|
||||
eggs/
|
||||
|
||||
# PyInstaller
|
||||
# Usually these files are written by a python script from a template
|
||||
# before PyInstaller builds the exe, so as to inject date/other infos into it.
|
||||
*.manifest
|
||||
*.spec
|
||||
|
||||
# Installer logs
|
||||
pip-log.txt
|
||||
pip-delete-this-directory.txt
|
||||
|
||||
# Unit test / coverage reports
|
||||
htmlcov/
|
||||
.tox/
|
||||
.coverage
|
||||
.cache
|
||||
nosetests.xml
|
||||
coverage.xml
|
||||
|
||||
# Translations
|
||||
*.mo
|
||||
*.pot
|
||||
|
||||
# Django stuff:
|
||||
*.log
|
||||
|
||||
# Sphinx documentation
|
||||
docs/_build/
|
||||
|
||||
# PyBuilder
|
||||
target/
|
||||
@ -1,6 +1,7 @@
|
||||
open Sexplib
|
||||
open Sexplib.Std
|
||||
open Qptypes
|
||||
open Qputils
|
||||
|
||||
|
||||
let fail_msg str (ex,range) =
|
||||
@ -25,7 +26,7 @@ let fail_msg str (ex,range) =
|
||||
in
|
||||
let str = String_ext.tr str ~target:'(' ~replacement:' '
|
||||
|> String_ext.split ~on:')'
|
||||
|> List.map String_ext.strip
|
||||
|> list_map String_ext.strip
|
||||
|> List.filter (fun x ->
|
||||
match String_ext.substr_index ~pos:0 ~pattern:"##" x with
|
||||
| None -> false
|
||||
@ -48,7 +49,7 @@ let of_rst t_of_sexp s =
|
||||
Rst_string.to_string s
|
||||
|> String_ext.split ~on:'\n'
|
||||
|> List.filter (fun line -> String.contains line '=')
|
||||
|> List.map (fun line ->
|
||||
|> list_map (fun line ->
|
||||
"("^(
|
||||
String_ext.tr ~target:'=' ~replacement:' ' line
|
||||
)^")" )
|
||||
|
||||
@ -13,6 +13,8 @@ module Ao_basis : sig
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
ao_normalized : bool;
|
||||
primitives_normalized : bool;
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
@ -34,6 +36,8 @@ end = struct
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
ao_normalized : bool;
|
||||
primitives_normalized : bool;
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
@ -107,6 +111,24 @@ end = struct
|
||||
Ezfio.get_ao_basis_ao_cartesian ()
|
||||
;;
|
||||
|
||||
let read_ao_normalized () =
|
||||
if not (Ezfio.has_ao_basis_ao_normalized()) then
|
||||
get_default "ao_normalized"
|
||||
|> bool_of_string
|
||||
|> Ezfio.set_ao_basis_ao_normalized
|
||||
;
|
||||
Ezfio.get_ao_basis_ao_normalized ()
|
||||
;;
|
||||
|
||||
let read_primitives_normalized () =
|
||||
if not (Ezfio.has_ao_basis_primitives_normalized()) then
|
||||
get_default "primitives_normalized"
|
||||
|> bool_of_string
|
||||
|> Ezfio.set_ao_basis_primitives_normalized
|
||||
;
|
||||
Ezfio.get_ao_basis_primitives_normalized ()
|
||||
;;
|
||||
|
||||
let to_long_basis b =
|
||||
let ao_num = AO_number.to_int b.ao_num in
|
||||
let gto_array = Array.init (AO_number.to_int b.ao_num)
|
||||
@ -169,6 +191,8 @@ end = struct
|
||||
ao_coef ;
|
||||
ao_expo ;
|
||||
ao_cartesian ;
|
||||
ao_normalized ;
|
||||
primitives_normalized ;
|
||||
} = b
|
||||
in
|
||||
write_md5 b ;
|
||||
@ -178,14 +202,14 @@ end = struct
|
||||
in
|
||||
let ao_prim_num =
|
||||
Array.to_list ao_prim_num
|
||||
|> List.map AO_prim_number.to_int
|
||||
|> list_map AO_prim_number.to_int
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
|
||||
let ao_nucl =
|
||||
Array.to_list ao_nucl
|
||||
|> List.map Nucl_number.to_int
|
||||
|> list_map Nucl_number.to_int
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
|
||||
@ -193,25 +217,27 @@ end = struct
|
||||
let ao_power =
|
||||
let l = Array.to_list ao_power in
|
||||
List.concat [
|
||||
(List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
|
||||
(List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ;
|
||||
(List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ]
|
||||
(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
|
||||
(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ;
|
||||
(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ]
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
||||
|
||||
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
|
||||
Ezfio.set_ao_basis_ao_normalized(ao_normalized);
|
||||
Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
|
||||
|
||||
let ao_coef =
|
||||
Array.to_list ao_coef
|
||||
|> List.map AO_coef.to_float
|
||||
|> list_map AO_coef.to_float
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
|
||||
let ao_expo =
|
||||
Array.to_list ao_expo
|
||||
|> List.map AO_expo.to_float
|
||||
|> list_map AO_expo.to_float
|
||||
in
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
@ -233,6 +259,8 @@ end = struct
|
||||
ao_coef = read_ao_coef () ;
|
||||
ao_expo = read_ao_expo () ;
|
||||
ao_cartesian = read_ao_cartesian () ;
|
||||
ao_normalized = read_ao_normalized () ;
|
||||
primitives_normalized = read_primitives_normalized () ;
|
||||
}
|
||||
in
|
||||
to_md5 result
|
||||
@ -271,8 +299,8 @@ end = struct
|
||||
| Some (s', g', n') ->
|
||||
if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
|
||||
else
|
||||
let lc = List.map (fun (prim, _) -> prim) g.Gto.lc
|
||||
and lc' = List.map (fun (prim, _) -> prim) g'.Gto.lc
|
||||
let lc = list_map (fun (prim, _) -> prim) g.Gto.lc
|
||||
and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
|
||||
in
|
||||
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
|
||||
in
|
||||
@ -286,14 +314,14 @@ end = struct
|
||||
let of_long_basis long_basis name ao_cartesian =
|
||||
let ao_num = List.length long_basis |> AO_number.of_int in
|
||||
let ao_prim_num =
|
||||
List.map (fun (_,g,_) -> List.length g.Gto.lc
|
||||
list_map (fun (_,g,_) -> List.length g.Gto.lc
|
||||
|> AO_prim_number.of_int ) long_basis
|
||||
|> Array.of_list
|
||||
and ao_nucl =
|
||||
List.map (fun (_,_,n) -> n) long_basis
|
||||
list_map (fun (_,_,n) -> n) long_basis
|
||||
|> Array.of_list
|
||||
and ao_power =
|
||||
List.map (fun (x,_,_) -> x) long_basis
|
||||
list_map (fun (x,_,_) -> x) long_basis
|
||||
|> Array.of_list
|
||||
in
|
||||
let ao_prim_num_max = Array.fold_left (fun s x ->
|
||||
@ -303,15 +331,15 @@ end = struct
|
||||
in
|
||||
|
||||
let gtos =
|
||||
List.map (fun (_,x,_) -> x) long_basis
|
||||
list_map (fun (_,x,_) -> x) long_basis
|
||||
in
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map (fun x->
|
||||
List.map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
|
||||
| `Expos -> List.map (fun x->
|
||||
List.map (fun (prim,_) -> AO_expo.to_float
|
||||
| `Coefs -> list_map (fun x->
|
||||
list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
|
||||
| `Expos -> list_map (fun x->
|
||||
list_map (fun (prim,_) -> AO_expo.to_float
|
||||
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
|
||||
end
|
||||
in
|
||||
@ -340,7 +368,10 @@ end = struct
|
||||
in
|
||||
{ ao_basis = name ;
|
||||
ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
|
||||
ao_power ; ao_coef ; ao_expo ; ao_cartesian }
|
||||
ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
|
||||
ao_normalized = bool_of_string @@ get_default "ao_normalized";
|
||||
primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
|
||||
}
|
||||
;;
|
||||
|
||||
let reorder b =
|
||||
@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
|
||||
|
||||
ao_cartesian = %s
|
||||
|
||||
Use normalized primitive functions ::
|
||||
|
||||
primitives_normalized = %s
|
||||
|
||||
Use normalized basis functions ::
|
||||
|
||||
ao_normalized = %s
|
||||
|
||||
Basis set (read-only) ::
|
||||
|
||||
%s
|
||||
@ -407,9 +446,11 @@ Basis set (read-only) ::
|
||||
|
||||
" (AO_basis_name.to_string b.ao_basis)
|
||||
(string_of_bool b.ao_cartesian)
|
||||
(string_of_bool b.primitives_normalized)
|
||||
(string_of_bool b.ao_normalized)
|
||||
(Basis.to_string short_basis
|
||||
|> String_ext.split ~on:'\n'
|
||||
|> List.map (fun x-> " "^x)
|
||||
|> list_map (fun x-> " "^x)
|
||||
|> String.concat "\n"
|
||||
) print_sym
|
||||
|
||||
@ -434,31 +475,35 @@ Basis set (read-only) ::
|
||||
|
||||
let to_string b =
|
||||
Printf.sprintf "
|
||||
ao_basis = %s
|
||||
ao_num = %s
|
||||
ao_prim_num = %s
|
||||
ao_prim_num_max = %s
|
||||
ao_nucl = %s
|
||||
ao_power = %s
|
||||
ao_coef = %s
|
||||
ao_expo = %s
|
||||
ao_cartesian = %s
|
||||
md5 = %s
|
||||
ao_basis = %s
|
||||
ao_num = %s
|
||||
ao_prim_num = %s
|
||||
ao_prim_num_max = %s
|
||||
ao_nucl = %s
|
||||
ao_power = %s
|
||||
ao_coef = %s
|
||||
ao_expo = %s
|
||||
ao_cartesian = %s
|
||||
ao_normalized = %s
|
||||
primitives_normalized = %s
|
||||
md5 = %s
|
||||
"
|
||||
(AO_basis_name.to_string b.ao_basis)
|
||||
(AO_number.to_string b.ao_num)
|
||||
(b.ao_prim_num |> Array.to_list |> List.map
|
||||
(b.ao_prim_num |> Array.to_list |> list_map
|
||||
(AO_prim_number.to_string) |> String.concat ", " )
|
||||
(AO_prim_number.to_string b.ao_prim_num_max)
|
||||
(b.ao_nucl |> Array.to_list |> List.map Nucl_number.to_string |>
|
||||
(b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |>
|
||||
String.concat ", ")
|
||||
(b.ao_power |> Array.to_list |> List.map (fun x->
|
||||
(b.ao_power |> Array.to_list |> list_map (fun x->
|
||||
"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ")
|
||||
(b.ao_coef |> Array.to_list |> List.map AO_coef.to_string
|
||||
(b.ao_coef |> Array.to_list |> list_map AO_coef.to_string
|
||||
|> String.concat ", ")
|
||||
(b.ao_expo |> Array.to_list |> List.map AO_expo.to_string
|
||||
(b.ao_expo |> Array.to_list |> list_map AO_expo.to_string
|
||||
|> String.concat ", ")
|
||||
(b.ao_cartesian |> string_of_bool)
|
||||
(b.ao_normalized |> string_of_bool)
|
||||
(b.primitives_normalized |> string_of_bool)
|
||||
(to_md5 b |> MD5.to_string )
|
||||
|
||||
;;
|
||||
|
||||
@ -407,7 +407,7 @@ end = struct
|
||||
(coefs_string i)
|
||||
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|
||||
|> String_ext.split ~on:'\n'
|
||||
|> List.map (fun x -> " "^x)
|
||||
|> list_map (fun x -> " "^x)
|
||||
|> String.concat "\n"
|
||||
)
|
||||
)
|
||||
@ -457,7 +457,7 @@ psi_det = %s
|
||||
(b.n_det |> Det_number.to_string)
|
||||
(b.n_states |> States_number.to_string)
|
||||
(b.expected_s2 |> Positive_float.to_string)
|
||||
(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
|
||||
(b.state_average_weight |> Array.to_list |> list_map Positive_float.to_string |> String.concat ",")
|
||||
(b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
|
||||
|> String.concat ", ")
|
||||
(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
|
||||
@ -487,7 +487,7 @@ psi_det = %s
|
||||
else
|
||||
( (String.contains line '=') && (line.[0] = ' ') )
|
||||
)
|
||||
|> List.map (fun line ->
|
||||
|> list_map (fun line ->
|
||||
"("^(
|
||||
String_ext.tr line ~target:'=' ~replacement:' '
|
||||
|> String.trim
|
||||
@ -498,7 +498,7 @@ psi_det = %s
|
||||
(* Handle determinant coefs *)
|
||||
let dets = match ( dets
|
||||
|> String_ext.split ~on:'\n'
|
||||
|> List.map String.trim
|
||||
|> list_map String.trim
|
||||
) with
|
||||
| _::lines -> lines
|
||||
| _ -> failwith "Error in determinants"
|
||||
@ -511,7 +511,7 @@ psi_det = %s
|
||||
| ""::c::tail ->
|
||||
let c =
|
||||
String_ext.split ~on:'\t' c
|
||||
|> List.map (fun x -> Det_coef.of_float (Float.of_string x))
|
||||
|> list_map (fun x -> Det_coef.of_float (Float.of_string x))
|
||||
|> Array.of_list
|
||||
in
|
||||
read_coefs (c::accu) tail
|
||||
@ -529,7 +529,7 @@ psi_det = %s
|
||||
let i =
|
||||
i-1
|
||||
in
|
||||
List.map (fun x -> Det_coef.to_string x.(i)) buffer
|
||||
list_map (fun x -> Det_coef.to_string x.(i)) buffer
|
||||
|> String.concat " "
|
||||
in
|
||||
let rec build_result = function
|
||||
|
||||
@ -242,9 +242,9 @@ mo_coef = %s
|
||||
"
|
||||
(MO_label.to_string b.mo_label)
|
||||
(MO_number.to_string b.mo_num)
|
||||
(b.mo_class |> Array.to_list |> List.map
|
||||
(b.mo_class |> Array.to_list |> list_map
|
||||
(MO_class.to_string) |> String.concat ", " )
|
||||
(b.mo_occ |> Array.to_list |> List.map
|
||||
(b.mo_occ |> Array.to_list |> list_map
|
||||
(MO_occ.to_string) |> String.concat ", " )
|
||||
(b.mo_coef |> Array.map
|
||||
(fun x-> Array.map MO_coef.to_string x |>
|
||||
|
||||
@ -50,7 +50,7 @@ end = struct
|
||||
in
|
||||
let labels =
|
||||
Array.to_list labels
|
||||
|> List.map Element.to_string
|
||||
|> list_map Element.to_string
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:1
|
||||
~dim:[| nucl_num |] ~data:labels
|
||||
@ -70,7 +70,7 @@ end = struct
|
||||
in
|
||||
let charges =
|
||||
Array.to_list charges
|
||||
|> List.map Charge.to_float
|
||||
|> list_map Charge.to_float
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:1
|
||||
~dim:[| nucl_num |] ~data:charges
|
||||
@ -101,9 +101,9 @@ end = struct
|
||||
in
|
||||
let coord = Array.to_list coord in
|
||||
let coord =
|
||||
(List.map (fun x-> x.Point3d.x) coord) @
|
||||
(List.map (fun x-> x.Point3d.y) coord) @
|
||||
(List.map (fun x-> x.Point3d.z) coord)
|
||||
(list_map (fun x-> x.Point3d.x) coord) @
|
||||
(list_map (fun x-> x.Point3d.y) coord) @
|
||||
(list_map (fun x-> x.Point3d.z) coord)
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:2
|
||||
~dim:[| nucl_num ; 3 |] ~data:coord
|
||||
@ -159,11 +159,11 @@ nucl_charge = %s
|
||||
nucl_coord = %s
|
||||
"
|
||||
(Nucl_number.to_string b.nucl_num)
|
||||
(b.nucl_label |> Array.to_list |> List.map
|
||||
(b.nucl_label |> Array.to_list |> list_map
|
||||
(Element.to_string) |> String.concat ", " )
|
||||
(b.nucl_charge |> Array.to_list |> List.map
|
||||
(b.nucl_charge |> Array.to_list |> list_map
|
||||
(Charge.to_string) |> String.concat ", " )
|
||||
(b.nucl_coord |> Array.to_list |> List.map
|
||||
(b.nucl_coord |> Array.to_list |> list_map
|
||||
(Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" )
|
||||
;;
|
||||
|
||||
@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) ::
|
||||
let result =
|
||||
{ nucl_num = List.length atom_list
|
||||
|> Nucl_number.of_int ~max:nmax;
|
||||
nucl_label = List.map (fun x ->
|
||||
nucl_label = list_map (fun x ->
|
||||
x.Atom.element) atom_list |> Array.of_list ;
|
||||
nucl_charge = List.map (fun x ->
|
||||
nucl_charge = list_map (fun x ->
|
||||
x.Atom.charge ) atom_list |> Array.of_list ;
|
||||
nucl_coord = List.map (fun x ->
|
||||
nucl_coord = list_map (fun x ->
|
||||
x.Atom.coord ) atom_list |> Array.of_list ;
|
||||
}
|
||||
in Some result
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
open Qptypes
|
||||
open Qputils
|
||||
open Sexplib.Std
|
||||
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
|
||||
@ -39,7 +40,7 @@ let to_basis b =
|
||||
|
||||
|
||||
let to_string b =
|
||||
let middle = List.map (fun (x,y,z) ->
|
||||
let middle = list_map (fun (x,y,z) ->
|
||||
"( "^((string_of_int (Nucl_number.to_int z)))^", "^
|
||||
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
|
||||
^" )"
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
open Qptypes
|
||||
open Qputils
|
||||
open Sexplib.Std
|
||||
|
||||
|
||||
@ -13,7 +14,7 @@ type t =
|
||||
|
||||
let to_string x =
|
||||
let print_list l =
|
||||
let s = List.map (fun x-> MO_number.to_int x |> string_of_int ) l
|
||||
let s = list_map (fun x-> MO_number.to_int x |> string_of_int ) l
|
||||
|> (String.concat ", ")
|
||||
in
|
||||
"("^s^")"
|
||||
@ -43,7 +44,7 @@ let of_string s =
|
||||
|
||||
|
||||
let _mo_number_list_of_range range =
|
||||
Range.of_string range |> List.map MO_number.of_int
|
||||
Range.of_string range |> list_map MO_number.of_int
|
||||
|
||||
|
||||
let create_core range = Core (_mo_number_list_of_range range)
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
open Sexplib.Std
|
||||
open Qptypes
|
||||
open Qputils
|
||||
|
||||
(** New job : Request to create a new multi-tasked job *)
|
||||
|
||||
@ -193,12 +194,12 @@ end = struct
|
||||
}
|
||||
let create ~state ~task_ids =
|
||||
{ state = State.of_string state ;
|
||||
task_ids = List.map Id.Task.of_int task_ids
|
||||
task_ids = list_map Id.Task.of_int task_ids
|
||||
}
|
||||
let to_string x =
|
||||
Printf.sprintf "del_task %s %s"
|
||||
(State.to_string x.state)
|
||||
(String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
|
||||
(String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
|
||||
end
|
||||
|
||||
|
||||
@ -219,7 +220,7 @@ end = struct
|
||||
else "done"
|
||||
in
|
||||
Printf.sprintf "del_task_reply %s %s"
|
||||
more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
|
||||
more (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
|
||||
end
|
||||
|
||||
|
||||
@ -303,7 +304,7 @@ end = struct
|
||||
"get_tasks_reply ok"
|
||||
let to_string_list x =
|
||||
"get_tasks_reply ok" :: (
|
||||
List.map (fun (task_id, task) ->
|
||||
list_map (fun (task_id, task) ->
|
||||
match task_id with
|
||||
| Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task
|
||||
| None -> Printf.sprintf "0 terminate"
|
||||
@ -408,14 +409,14 @@ end = struct
|
||||
let create ~state ~client_id ~task_ids =
|
||||
{ client_id = Id.Client.of_int client_id ;
|
||||
state = State.of_string state ;
|
||||
task_ids = List.map Id.Task.of_int task_ids;
|
||||
task_ids = list_map Id.Task.of_int task_ids;
|
||||
}
|
||||
|
||||
let to_string x =
|
||||
Printf.sprintf "task_done %s %d %s"
|
||||
(State.to_string x.state)
|
||||
(Id.Client.to_int x.client_id)
|
||||
(String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
|
||||
(String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
|
||||
end
|
||||
|
||||
(** Terminate *)
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
open Qptypes
|
||||
open Qputils
|
||||
open Sexplib.Std
|
||||
|
||||
exception MultiplicityError of string
|
||||
@ -96,7 +97,7 @@ let to_string_general ~f m =
|
||||
let title =
|
||||
name m
|
||||
in
|
||||
[ string_of_int n ; title ] @ (List.map f nuclei)
|
||||
[ string_of_int n ; title ] @ (list_map f nuclei)
|
||||
|> String.concat "\n"
|
||||
|
||||
let to_string =
|
||||
@ -112,7 +113,7 @@ let of_xyz_string
|
||||
s =
|
||||
let l = String_ext.split s ~on:'\n'
|
||||
|> List.filter (fun x -> x <> "")
|
||||
|> List.map (fun x -> Atom.of_string units x)
|
||||
|> list_map (fun x -> Atom.of_string units x)
|
||||
in
|
||||
let ne = ( get_charge {
|
||||
nuclei=l ;
|
||||
@ -149,14 +150,18 @@ let of_xyz_file
|
||||
let lines =
|
||||
match Io_ext.input_lines filename with
|
||||
| natoms :: title :: rest ->
|
||||
begin
|
||||
try
|
||||
if (int_of_string @@ String_ext.strip natoms) <= 0 then
|
||||
raise XYZError
|
||||
with
|
||||
| _ -> raise XYZError
|
||||
end;
|
||||
String.concat "\n" rest
|
||||
let natoms =
|
||||
try
|
||||
int_of_string @@ String_ext.strip natoms
|
||||
with
|
||||
| _ -> raise XYZError
|
||||
in
|
||||
if natoms <= 0 then
|
||||
raise XYZError;
|
||||
let a = Array.of_list rest in
|
||||
Array.sub a 0 natoms
|
||||
|> Array.to_list
|
||||
|> String.concat "\n"
|
||||
| _ -> raise XYZError
|
||||
in
|
||||
of_xyz_string ~charge:charge ~multiplicity:multiplicity
|
||||
@ -186,7 +191,7 @@ let of_file
|
||||
let distance_matrix molecule =
|
||||
let coord =
|
||||
molecule.nuclei
|
||||
|> List.map (fun x -> x.Atom.coord)
|
||||
|> list_map (fun x -> x.Atom.coord)
|
||||
|> Array.of_list
|
||||
in
|
||||
let n =
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
open Qptypes
|
||||
open Qputils
|
||||
open Sexplib.Std
|
||||
|
||||
type t = {
|
||||
@ -23,7 +24,7 @@ let of_string ~units s =
|
||||
let l = s
|
||||
|> String_ext.split ~on:' '
|
||||
|> List.filter (fun x -> x <> "")
|
||||
|> List.map float_of_string
|
||||
|> list_map float_of_string
|
||||
|> Array.of_list
|
||||
in
|
||||
{ x = l.(0) *. f ;
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
open Sexplib.Std
|
||||
open Qputils
|
||||
open Qptypes
|
||||
|
||||
|
||||
@ -81,7 +82,7 @@ let to_string_local = function
|
||||
| t ->
|
||||
"Local component:" ::
|
||||
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
|
||||
( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
|
||||
( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
|
||||
(AO_coef.to_float c)
|
||||
(R_power.to_int l.GaussianPrimitive_local.r_power)
|
||||
(AO_expo.to_float l.GaussianPrimitive_local.expo)
|
||||
@ -95,7 +96,7 @@ let to_string_non_local = function
|
||||
| t ->
|
||||
"Non-local component:" ::
|
||||
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
|
||||
( List.map (fun (l,c) ->
|
||||
( list_map (fun (l,c) ->
|
||||
let p =
|
||||
Positive_int.to_int l.GaussianPrimitive_non_local.proj
|
||||
in
|
||||
|
||||
@ -30,7 +30,7 @@ let bit_kind_size = lazy (
|
||||
in
|
||||
begin match (String_ext.rsplit2 ~on:':' line) with
|
||||
| Some (_ ,buffer) ->
|
||||
begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with
|
||||
begin match (String_ext.split ~on:'=' buffer |> list_map String.trim) with
|
||||
| ["bit_kind_size"; x] ->
|
||||
int_of_string x |> Bit_kind_size.of_int
|
||||
| _ -> get_data tail
|
||||
@ -58,7 +58,7 @@ let executables = lazy (
|
||||
result
|
||||
in
|
||||
lines
|
||||
|> List.map (fun x ->
|
||||
|> list_map (fun x ->
|
||||
let e = String_ext.split ~on:' ' x
|
||||
|> List.filter (fun x -> x <> "")
|
||||
in
|
||||
|
||||
@ -53,3 +53,6 @@ let input_lines ic =
|
||||
|
||||
let string_of_string s = s
|
||||
|
||||
let list_map f l =
|
||||
List.rev_map f l
|
||||
|> List.rev
|
||||
|
||||
@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
|
||||
| _ -> assert false
|
||||
in
|
||||
aux [] (n-1,n-1)
|
||||
|> List.map (fun (i,x,j,y,r) ->
|
||||
|> list_map (fun (i,x,j,y,r) ->
|
||||
let f =
|
||||
x /. (x +. y)
|
||||
in
|
||||
@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
|
||||
(* Write Pseudo *)
|
||||
let pseudo =
|
||||
List.map (fun x ->
|
||||
list_map (fun x ->
|
||||
match pseudo_channel x.Atom.element with
|
||||
| Some channel -> Pseudo.read_element channel x.Atom.element
|
||||
| None -> Pseudo.empty x.Atom.element
|
||||
@ -292,7 +292,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
|> Elec_beta_number.of_int;
|
||||
Molecule.nuclei =
|
||||
let charges =
|
||||
List.map (fun x -> Positive_int.to_int x.Pseudo.n_elec
|
||||
list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec
|
||||
|> Float.of_int) pseudo
|
||||
|> Array.of_list
|
||||
in
|
||||
@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file =
|
||||
|
||||
(* Write Nuclei *)
|
||||
let labels =
|
||||
List.map (fun x->Element.to_string x.Atom.element) nuclei
|
||||
list_map (fun x->Element.to_string x.Atom.element) nuclei
|
||||
and charges =
|
||||
List.map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
list_map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
and coords =
|
||||
(List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(List.map (fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(List.map (fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
(list_map (fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(list_map (fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(list_map (fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
let nucl_num = (List.length labels) in
|
||||
Ezfio.set_nuclei_nucl_num nucl_num ;
|
||||
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
|
||||
@ -365,7 +365,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
|
||||
let kmax =
|
||||
Array.init (lmax+1) (fun i->
|
||||
List.map (fun x ->
|
||||
list_map (fun x ->
|
||||
List.filter (fun (y,_) ->
|
||||
(Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i)
|
||||
x.Pseudo.non_local
|
||||
@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
in
|
||||
let result = do_work [] 1 nuclei
|
||||
|> List.rev
|
||||
|> List.map (fun (x,i) ->
|
||||
|> list_map (fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
@ -512,30 +512,30 @@ let run ?o b au c d m p cart xyz_file =
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
|
||||
and ao_nucl = List.map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
|
||||
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
|
||||
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
|
||||
and ao_power=
|
||||
let l = List.map (fun (x,_,_) -> x) long_basis in
|
||||
(List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@
|
||||
(List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@
|
||||
(List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
|
||||
let l = list_map (fun (x,_,_) -> x) long_basis in
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
|
||||
in
|
||||
let ao_prim_num_max = List.fold_left (fun s x ->
|
||||
if x > s then x
|
||||
else s) 0 ao_prim_num
|
||||
in
|
||||
let gtos =
|
||||
List.map (fun (_,x,_) -> x) long_basis
|
||||
list_map (fun (_,x,_) -> x) long_basis
|
||||
in
|
||||
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map (fun x->
|
||||
List.map (fun (_,coef) ->
|
||||
| `Coefs -> list_map (fun x->
|
||||
list_map (fun (_,coef) ->
|
||||
AO_coef.to_float coef) x.Gto.lc) gtos
|
||||
| `Expos -> List.map (fun x->
|
||||
List.map (fun (prim,_) -> AO_expo.to_float
|
||||
| `Expos -> list_map (fun x->
|
||||
list_map (fun (prim,_) -> AO_expo.to_float
|
||||
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
|
||||
end
|
||||
in
|
||||
|
||||
@ -21,10 +21,6 @@ let () =
|
||||
doc="Downloads the EZFIO directory." ;
|
||||
arg=Without_arg; } ;
|
||||
|
||||
{ short='v' ; long="verbose" ; opt=Optional ;
|
||||
doc="Prints the transfer speed." ;
|
||||
arg=Without_arg; } ;
|
||||
|
||||
anonymous
|
||||
"(EZFIO_DIR|ADDRESS)"
|
||||
Mandatory
|
||||
@ -150,45 +146,6 @@ let () =
|
||||
Zmq.Socket.subscribe socket_in "";
|
||||
|
||||
|
||||
(*
|
||||
let action =
|
||||
if verbose then
|
||||
begin
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () ->
|
||||
let msg =
|
||||
Zmq.Socket.recv_all socket_in
|
||||
in
|
||||
let t0 = Unix.gettimeofday () in
|
||||
Zmq.Socket.send_all socket_out msg;
|
||||
let in_size =
|
||||
float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
|
||||
/. 8192. /. 1024.
|
||||
in
|
||||
let msg =
|
||||
Zmq.Socket.recv_all socket_out
|
||||
in
|
||||
let t1 = Unix.gettimeofday () in
|
||||
Zmq.Socket.send_all socket_in msg;
|
||||
let in_time = t1 -. t0 in
|
||||
in_time_sum := !in_time_sum +. in_time;
|
||||
in_size_sum := !in_size_sum +. in_size;
|
||||
Printf.printf " %16.2f MiB/s -- %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
|
||||
)
|
||||
| SUB -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
end
|
||||
else
|
||||
begin
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out;
|
||||
Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||
| SUB -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
end
|
||||
in
|
||||
*)
|
||||
|
||||
let action_in =
|
||||
match req_or_sub with
|
||||
|
||||
@ -220,22 +220,19 @@ module Perturbation : sig
|
||||
end = struct
|
||||
type t =
|
||||
| EN
|
||||
| Barycentric
|
||||
| Variance
|
||||
| HF
|
||||
| SOP
|
||||
[@@deriving sexp]
|
||||
|
||||
let to_string = function
|
||||
| EN -> \"EN\"
|
||||
| Variance -> \"Variance\"
|
||||
| Barycentric -> \"Barycentric\"
|
||||
| HF -> \"HF\"
|
||||
| SOP -> \"SOP\"
|
||||
let of_string s =
|
||||
match (String.lowercase_ascii s) with
|
||||
| \"sop\" -> SOP
|
||||
| \"en\" -> EN
|
||||
| \"variance\" -> Variance
|
||||
| \"barycentric\" -> Barycentric
|
||||
| \"hf\" -> HF
|
||||
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
|
||||
end
|
||||
"
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Save the .o from a .f90
|
||||
and is the .o is asked a second time, retur it
|
||||
@ -13,9 +13,9 @@ import re
|
||||
import shutil
|
||||
import subprocess
|
||||
|
||||
r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
|
||||
p = re.compile(ur'-I IRPF90_temp/\S*\s+')
|
||||
mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
|
||||
r = re.compile(r'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
|
||||
p = re.compile(r'-I IRPF90_temp/\S*\s+')
|
||||
mod = re.compile(r'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
|
||||
re.MULTILINE | re.IGNORECASE)
|
||||
|
||||
tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Usage: qp_create_ninja create <config_file> (--development | --production)
|
||||
@ -24,7 +24,7 @@ except ImportError:
|
||||
"..",
|
||||
"quantum_package.rc"))
|
||||
|
||||
print "\n".join(["", "Error:", "source %s" % f, ""])
|
||||
print("\n".join(["", "Error:", "source %s" % f, ""]))
|
||||
sys.exit(1)
|
||||
|
||||
# Compress path
|
||||
@ -124,7 +124,7 @@ def dict_module_genelogy_path(d_module_genelogy):
|
||||
d_module_genelogy
|
||||
"""
|
||||
d = dict()
|
||||
for module_rel, l_children_rel in d_module_genelogy.iteritems():
|
||||
for module_rel, l_children_rel in d_module_genelogy.items():
|
||||
module_abs = real_join(QP_SRC, module_rel)
|
||||
|
||||
p = Path(module_abs, module_rel)
|
||||
@ -235,11 +235,11 @@ def ninja_ezfio_cfg_build(l_util):
|
||||
"""
|
||||
l_string = []
|
||||
|
||||
for m in l_util.itervalues():
|
||||
for m in l_util.values():
|
||||
|
||||
str_ = "build {1} {2}: build_ezfio_interface {0}"
|
||||
l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
|
||||
m.ez_config.abs)))]
|
||||
l_string += [str_.format(*list(map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
|
||||
m.ez_config.abs))))]
|
||||
|
||||
l_string += [" sub_module = {0}".format(comp_path(m.ez_module.abs))]
|
||||
l_string += [""]
|
||||
@ -257,8 +257,8 @@ def ninja_ezfio_config_build(l_ezfio_config):
|
||||
file_source = m.path_in_module
|
||||
file_create = m.path_in_ezfio
|
||||
|
||||
l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create,
|
||||
file_source)))]
|
||||
l_string += ["build {0}: build_ezfio_config {1}".format(*list(map(comp_path,(file_create,
|
||||
file_source))))]
|
||||
l_string += [""]
|
||||
|
||||
return l_string
|
||||
@ -291,7 +291,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
|
||||
"""
|
||||
|
||||
l_ezfio_config = [i.path_in_ezfio for i in l_ezfio_config]
|
||||
l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()]
|
||||
l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.values()]
|
||||
|
||||
str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg)))
|
||||
l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
|
||||
@ -335,7 +335,7 @@ def ninja_symlink_build(path_module, l_symlink):
|
||||
""]
|
||||
|
||||
for symlink in l_symlink:
|
||||
l_string += ["build {0}: build_symlink {1}".format(*map(comp_path,(symlink.destination, symlink.source))), ""]
|
||||
l_string += ["build {0}: build_symlink {1}".format(*list(map(comp_path,(symlink.destination, symlink.source)))), ""]
|
||||
|
||||
return l_string
|
||||
|
||||
@ -360,7 +360,7 @@ def ninja_gitignore_build(path_module, d_binaries, l_symlink):
|
||||
|
||||
path_gitignore = comp_path(join(path_module.abs, ".gitignore"))
|
||||
|
||||
l_b = map(comp_path,[i.abs for i in d_binaries[path_module]])
|
||||
l_b = list(map(comp_path,[i.abs for i in d_binaries[path_module]]))
|
||||
|
||||
root = "build {0}: build_gitignore {1}".format(path_gitignore,
|
||||
" ".join(l_b))
|
||||
@ -420,9 +420,9 @@ def get_file_dependency(d_info_module):
|
||||
"""
|
||||
d_irp = defaultdict(dict)
|
||||
|
||||
for module, l_children in d_info_module.iteritems():
|
||||
for module, l_children in d_info_module.items():
|
||||
|
||||
for key, values in get_l_file_for_module(module).iteritems():
|
||||
for key, values in get_l_file_for_module(module).items():
|
||||
if key in ["l_src"]:
|
||||
values = [join(module.abs, o) for o in values]
|
||||
if key in ["l_obj"]:
|
||||
@ -431,7 +431,7 @@ def get_file_dependency(d_info_module):
|
||||
d_irp[module][key] = values
|
||||
|
||||
for children in l_children:
|
||||
for key, values in get_l_file_for_module(children).iteritems():
|
||||
for key, values in get_l_file_for_module(children).items():
|
||||
if key in ["l_src"]:
|
||||
values = [join(module.abs, children.rel, o)
|
||||
for o in values]
|
||||
@ -495,10 +495,10 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
|
||||
# D e p e n d a n c y #
|
||||
# ~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
l_depend = map(comp_path,d_irp[path_module]["l_depend"])
|
||||
l_src = map(comp_path,d_irp[path_module]["l_src"])
|
||||
l_obj = map(comp_path,d_irp[path_module]["l_obj"])
|
||||
l_template = map(comp_path,d_irp[path_module]["l_template"])
|
||||
l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
|
||||
l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
|
||||
l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
|
||||
l_template = list(map(comp_path,d_irp[path_module]["l_template"]))
|
||||
|
||||
if l_needed_molule:
|
||||
l_symlink = ["l_symlink_{0}".format(path_module.rel)]
|
||||
@ -511,7 +511,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
|
||||
# N i n j a _ b u i l d #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
|
||||
l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
|
||||
|
||||
l_string = [
|
||||
"build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend),
|
||||
@ -544,6 +544,7 @@ def get_binaries(path_module):
|
||||
stdout=subprocess.PIPE,
|
||||
stderr=subprocess.PIPE)
|
||||
stdout, stderr = process.communicate()
|
||||
stdout = stdout.decode()
|
||||
except OSError:
|
||||
return []
|
||||
else:
|
||||
@ -641,7 +642,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
|
||||
# ~#~#~ #
|
||||
|
||||
ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja")
|
||||
l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
|
||||
l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# s t r i n g #
|
||||
@ -658,7 +659,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
|
||||
|
||||
def ninja_module_build(path_module, d_binaries):
|
||||
|
||||
l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
|
||||
l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
|
||||
|
||||
path_readme = os.path.join(comp_path(path_module.abs), "README.rst")
|
||||
|
||||
@ -829,14 +830,14 @@ if __name__ == "__main__":
|
||||
dict_root = module_instance.dict_root
|
||||
dict_root_path = dict_module_genelogy_path(dict_root)
|
||||
|
||||
l_all_module = d_genealogy_path.keys()
|
||||
l_all_module = list(d_genealogy_path.keys())
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# M o d u l e _ t o _ i r p #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
d_binaries = get_dict_binaries(l_all_module, mode="development")
|
||||
l_module = d_binaries.keys()
|
||||
l_module = list(d_binaries.keys())
|
||||
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
@ -1,8 +1,8 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
|
||||
import os, sys
|
||||
import ConfigParser
|
||||
import configparser
|
||||
|
||||
|
||||
def get_l_option_section(config):
|
||||
@ -17,10 +17,10 @@ def get_compilation_option(pwd_cfg, flag_name):
|
||||
Return the flag compilation of a compile.cfg located in pwd_cfg
|
||||
"""
|
||||
if not os.path.isfile(pwd_cfg):
|
||||
print "Configuration file %s not found"%(pwd_cfg)
|
||||
print("Configuration file %s not found"%(pwd_cfg))
|
||||
sys.exit(1)
|
||||
|
||||
config = ConfigParser.ConfigParser()
|
||||
config = configparser.ConfigParser(inline_comment_prefixes=(';','#'))
|
||||
config.read(pwd_cfg)
|
||||
|
||||
if flag_name == "FC" and config.getboolean("OPTION","CACHE"):
|
||||
@ -33,7 +33,7 @@ def get_compilation_option(pwd_cfg, flag_name):
|
||||
for section in ["COMMON"] + l_option_section:
|
||||
try:
|
||||
l.extend(config.get(section, flag_name).split())
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
pass
|
||||
|
||||
return " ".join(l)
|
||||
@ -43,5 +43,5 @@ if __name__ == '__main__':
|
||||
qpackage_root = os.environ['QP_ROOT']
|
||||
pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
|
||||
|
||||
print get_compilation_option(pwd_cfg, "FC")
|
||||
print get_compilation_option(pwd_cfg, "FCFLAGS")
|
||||
print(get_compilation_option(pwd_cfg, "FC"))
|
||||
print(get_compilation_option(pwd_cfg, "FCFLAGS"))
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Welcome to the ei_handler.
|
||||
@ -72,7 +72,7 @@ import sys
|
||||
import os
|
||||
import os.path
|
||||
|
||||
import ConfigParser
|
||||
import configparser
|
||||
|
||||
from collections import defaultdict
|
||||
from collections import namedtuple
|
||||
@ -220,8 +220,8 @@ def get_dict_config_file(module_obj):
|
||||
# L o a d _ C o n f i g #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
config_file = ConfigParser.ConfigParser()
|
||||
config_file.readfp(open(module_obj.path))
|
||||
config_file = configparser.ConfigParser()
|
||||
config_file.read_file(open(module_obj.path))
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~ #
|
||||
# F i l l _ d i c t #
|
||||
@ -229,7 +229,7 @@ def get_dict_config_file(module_obj):
|
||||
|
||||
def error(o, p, c):
|
||||
"o option ; p provider_name ;c module_obj.path"
|
||||
print "You need a {0} for {1} in {2}".format(o, p, c)
|
||||
print("You need a {0} for {1} in {2}".format(o, p, c))
|
||||
|
||||
for section in config_file.sections():
|
||||
# pvd = provider
|
||||
@ -245,13 +245,13 @@ def get_dict_config_file(module_obj):
|
||||
# Check if type is avalaible
|
||||
try:
|
||||
type_ = config_file.get(section, "type").strip()
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
error("type", pvd, module_obj.path)
|
||||
sys.exit(1)
|
||||
|
||||
if type_ not in type_dict:
|
||||
print "{0} not avalaible. Choose in:".format(type_).strip()
|
||||
print ", ".join(sorted([i for i in type_dict]))
|
||||
print("{0} not avalaible. Choose in:".format(type_).strip())
|
||||
print(", ".join(sorted([i for i in type_dict])))
|
||||
sys.exit(1)
|
||||
else:
|
||||
d[pvd]["type"] = type_dict[type_]
|
||||
@ -259,18 +259,18 @@ def get_dict_config_file(module_obj):
|
||||
# Fill the dict with REQUIRED information
|
||||
try:
|
||||
d[pvd]["doc"] = config_file.get(section, "doc")
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
error("doc", pvd, module_obj.path)
|
||||
sys.exit(1)
|
||||
|
||||
try:
|
||||
interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")]
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
error("doc", pvd, module_obj.path)
|
||||
sys.exit(1)
|
||||
else:
|
||||
if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
|
||||
print "Bad keyword for interface for {0}".format(pvd)
|
||||
print("Bad keyword for interface for {0}".format(pvd))
|
||||
sys.exit(1)
|
||||
else:
|
||||
d[pvd]["interface"] = interface
|
||||
@ -279,7 +279,7 @@ def get_dict_config_file(module_obj):
|
||||
for option in l_info_optional:
|
||||
try:
|
||||
d[pvd][option] = config_file.get(section, option).lower()
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
if option in d_default:
|
||||
d[pvd][option] = d_default[option]
|
||||
|
||||
@ -287,7 +287,7 @@ def get_dict_config_file(module_obj):
|
||||
|
||||
try:
|
||||
default_raw = config_file.get(section, "default")
|
||||
except ConfigParser.NoOptionError:
|
||||
except configparser.NoOptionError:
|
||||
if "ocaml" in d[pvd]["interface"]:
|
||||
error("default", pvd, module_obj.path)
|
||||
sys.exit(1)
|
||||
@ -322,7 +322,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
|
||||
dict_code_provider = dict()
|
||||
|
||||
ez_p = EZFIO_Provider()
|
||||
for provider_name, dict_info in dict_ezfio_cfg.iteritems():
|
||||
for provider_name, dict_info in dict_ezfio_cfg.items():
|
||||
if "provider" in dict_info["interface"]:
|
||||
ez_p.set_type(dict_info['type'].fortran)
|
||||
ez_p.set_name(provider_name)
|
||||
@ -364,7 +364,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
|
||||
"! from file {0}/EZFIO.cfg".format(path_head),
|
||||
"\n"]
|
||||
|
||||
l_output += [code for code in dict_code_provider.values()]
|
||||
l_output += [code for code in list(dict_code_provider.values())]
|
||||
|
||||
output = "\n".join(l_output)
|
||||
|
||||
@ -381,22 +381,22 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
|
||||
def size_format_to_ezfio(size_raw):
|
||||
"""
|
||||
If size_raw == "=" is a formula -> do nothing; return
|
||||
Else convert the born of a multidimential array
|
||||
Else convert the range of a multidimential array
|
||||
(12,begin:end) into (12,begin+end+1) for example
|
||||
If the value are between parenthses -> do nothing; return
|
||||
If the values are between parenthses -> do nothing; return
|
||||
"""
|
||||
|
||||
size_raw = str(size_raw)
|
||||
if size_raw.startswith('='):
|
||||
size_convert = size_raw.replace('.', '_')
|
||||
else:
|
||||
size_raw = provider_info["size"].translate(None, "()")
|
||||
size_raw = provider_info["size"].translate(str.maketrans("","","()"))
|
||||
size_raw = size_raw.replace('.', '_')
|
||||
|
||||
a_size_raw = []
|
||||
for dim in size_raw.split(","):
|
||||
try:
|
||||
(begin, end) = map(str.strip, dim.split(":"))
|
||||
(begin, end) = list(map(str.strip, dim.split(":")))
|
||||
except ValueError:
|
||||
a_size_raw.append(dim)
|
||||
else:
|
||||
@ -423,7 +423,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
|
||||
|
||||
lenmax_name = max([len(i) for i in dict_ezfio_cfg])
|
||||
lenmax_type = max([len(i["type"].fortran)
|
||||
for i in dict_ezfio_cfg.values()])
|
||||
for i in list(dict_ezfio_cfg.values())])
|
||||
|
||||
str_name_format = create_format_string(lenmax_name + 2)
|
||||
str_type_format = create_format_string(lenmax_type + 2)
|
||||
@ -433,15 +433,15 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
# Checking is many ezfio_dir provided
|
||||
l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
|
||||
l_ezfio_dir = [d['ezfio_dir'] for d in list(dict_ezfio_cfg.values())]
|
||||
|
||||
if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
|
||||
print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
|
||||
print("You have many ezfio_dir. Not supported yet", file=sys.stderr)
|
||||
raise TypeError
|
||||
else:
|
||||
result = [l_ezfio_dir[0]]
|
||||
|
||||
for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
|
||||
for provider_name, provider_info in sorted(dict_ezfio_cfg.items()):
|
||||
|
||||
# Get the value from dict
|
||||
name_raw = provider_info["ezfio_name"].lower()
|
||||
@ -532,7 +532,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
|
||||
l_type = []
|
||||
l_doc = []
|
||||
|
||||
for k, v in dict_ezfio_cfg.iteritems():
|
||||
for k, v in dict_ezfio_cfg.items():
|
||||
if "ocaml" in v['interface']:
|
||||
l_ezfio_name.append(v['ezfio_name'])
|
||||
l_type.append(v["type"])
|
||||
@ -580,7 +580,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
|
||||
'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
|
||||
""]
|
||||
|
||||
for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
|
||||
for provider_name, d_val in sorted(dict_ezfio_cfg.items()):
|
||||
|
||||
if 'default' not in d_val:
|
||||
continue
|
||||
@ -655,7 +655,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
|
||||
|
||||
l_module_lower = []
|
||||
import re
|
||||
p = re.compile(ur'interface:.*ocaml')
|
||||
p = re.compile(r'interface:.*ocaml')
|
||||
|
||||
for f in l_folder:
|
||||
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
|
||||
@ -782,7 +782,7 @@ if __name__ == "__main__":
|
||||
#
|
||||
if arguments["list_supported_types"]:
|
||||
for i in sorted(get_type_dict()):
|
||||
print i
|
||||
print(i)
|
||||
sys.exit(0)
|
||||
|
||||
if arguments["ocaml_global"]:
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
This program generates all the
|
||||
OCaml templates needed by qp_edit
|
||||
@ -17,12 +17,12 @@ class EZFIO_ocaml(object):
|
||||
|
||||
def __init__(self, **kwargs):
|
||||
|
||||
for k, v in kwargs.iteritems():
|
||||
for k, v in kwargs.items():
|
||||
|
||||
try:
|
||||
exec "self.{0} = {1}".format(k, v)
|
||||
exec("self.{0} = {1}".format(k, v))
|
||||
except NameError:
|
||||
exec "self.{0} = '{1}'".format(k, v)
|
||||
exec("self.{0} = '{1}'".format(k, v))
|
||||
|
||||
@property
|
||||
def Ocaml_type(self):
|
||||
@ -39,7 +39,7 @@ class EZFIO_ocaml(object):
|
||||
def check_if_init(self, l_arg, name):
|
||||
for i in l_arg:
|
||||
try:
|
||||
exec "self.{0}".format(i)
|
||||
exec("self.{0}".format(i))
|
||||
except AttributeError:
|
||||
msg = "You need to provide a '{0}' for creating {1}"
|
||||
raise KeyError(msg.format(i, name))
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
__author__ = "Applencourt PEP8"
|
||||
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
|
||||
@ -88,7 +88,7 @@ END_PROVIDER
|
||||
def __init__(self):
|
||||
self.values = "type doc name ezfio_dir ezfio_name write output".split()
|
||||
for v in self.values:
|
||||
exec "self.{0} = None".format(v)
|
||||
exec("self.{0} = None".format(v))
|
||||
|
||||
def __repr__(self):
|
||||
self.set_write()
|
||||
@ -96,7 +96,7 @@ END_PROVIDER
|
||||
for v in self.values:
|
||||
if not v:
|
||||
msg = "Error : %s is not set in EZFIO.cfg" % (v)
|
||||
print >>sys.stderr, msg
|
||||
print(msg, file=sys.stderr)
|
||||
sys.exit(1)
|
||||
if "size" not in self.__dict__:
|
||||
self.__dict__["size"] = ""
|
||||
@ -167,7 +167,7 @@ def test_module():
|
||||
T.set_ezfio_dir("Hartree_Fock")
|
||||
T.set_ezfio_name("thresh_SCF")
|
||||
T.set_output("output_Hartree_Fock")
|
||||
print T
|
||||
print(T)
|
||||
|
||||
if __name__ == '__main__':
|
||||
test_module()
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
import os
|
||||
|
||||
@ -105,7 +105,6 @@ class H_apply(object):
|
||||
s["do_mono_excitations"] = d[do_mono_exc]
|
||||
s["do_double_excitations"] = d[do_double_exc]
|
||||
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
|
||||
|
||||
s["filter_integrals"] = "array_pairs = .True."
|
||||
if SingleRef:
|
||||
s["filter_integrals"] = """
|
||||
@ -156,7 +155,7 @@ class H_apply(object):
|
||||
|
||||
def __repr__(self):
|
||||
buffer = self.template
|
||||
for key,value in self.data.items():
|
||||
for key,value in list(self.data.items()):
|
||||
buffer = buffer.replace('$'+key, value)
|
||||
return buffer
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
import random
|
||||
|
||||
@ -131,8 +131,8 @@ _ __ `/___ __ \__ ___/__ __ \
|
||||
|
||||
""" ]
|
||||
|
||||
print random.choice(hello)
|
||||
print "\n -- Quantum Package Shell --\n"
|
||||
print(random.choice(hello))
|
||||
print("\n -- Quantum Package Shell --\n")
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Module utilitary
|
||||
@ -25,7 +25,7 @@ try:
|
||||
from docopt import docopt
|
||||
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
print("source .quantum_package.rc")
|
||||
raise
|
||||
|
||||
|
||||
@ -50,6 +50,7 @@ def get_binaries(path_module):
|
||||
stdout=subprocess.PIPE,
|
||||
stderr=subprocess.PIPE)
|
||||
stdout, stderr = process.communicate()
|
||||
stdout = stdout.decode()
|
||||
except OSError:
|
||||
return []
|
||||
else:
|
||||
@ -106,9 +107,9 @@ def get_l_module_descendant(d_child, l_module):
|
||||
try:
|
||||
l.extend(get_l_module_descendant(d_child, d_child[module]))
|
||||
except KeyError:
|
||||
print >> sys.stderr, "Error: "
|
||||
print >> sys.stderr, "`{0}` is not a submodule".format(module)
|
||||
print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
|
||||
print("Error: ", file=sys.stderr)
|
||||
print("`{0}` is not a submodule".format(module), file=sys.stderr)
|
||||
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
|
||||
sys.exit(1)
|
||||
|
||||
return list(set(l))
|
||||
@ -120,7 +121,7 @@ class ModuleHandler():
|
||||
|
||||
@property
|
||||
def l_module(self):
|
||||
return self.dict_child.keys()
|
||||
return list(self.dict_child.keys())
|
||||
|
||||
@property
|
||||
def dict_parent(self):
|
||||
@ -132,7 +133,7 @@ class ModuleHandler():
|
||||
d = {}
|
||||
|
||||
for module_name in d_child:
|
||||
d[module_name] = [i for i in d_child.keys()
|
||||
d[module_name] = [i for i in list(d_child.keys())
|
||||
if module_name in d_child[i]]
|
||||
|
||||
return d
|
||||
@ -151,8 +152,8 @@ class ModuleHandler():
|
||||
d[module_name] = get_l_module_descendant(d_child,
|
||||
d_child[module_name])
|
||||
except KeyError:
|
||||
print "Check NEED for {0}".format(
|
||||
module_name)
|
||||
print("Check NEED for {0}".format(
|
||||
module_name))
|
||||
sys.exit(1)
|
||||
|
||||
return d
|
||||
@ -185,7 +186,7 @@ class ModuleHandler():
|
||||
for e in d_desc[module]:
|
||||
d[e] = 1
|
||||
|
||||
return d.keys()
|
||||
return list(d.keys())
|
||||
|
||||
def l_reduce_tree(self, l_module):
|
||||
"""For a list of module in input return only the root"""
|
||||
@ -218,8 +219,8 @@ if __name__ == '__main__':
|
||||
|
||||
for module in l_module:
|
||||
if not is_module(module):
|
||||
print "{0} is not a valid module. Abort".format(module)
|
||||
print "No NEED in it"
|
||||
print("{0} is not a valid module. Abort".format(module))
|
||||
print("No NEED in it")
|
||||
sys.exit(1)
|
||||
|
||||
m = ModuleHandler()
|
||||
@ -227,7 +228,7 @@ if __name__ == '__main__':
|
||||
if arguments['print_descendant']:
|
||||
|
||||
for module in l_module:
|
||||
print " ".join(sorted(m.l_descendant_unique([module])))
|
||||
print(" ".join(sorted(m.l_descendant_unique([module]))))
|
||||
|
||||
if arguments["clean"]:
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
import os
|
||||
from qp_path import QP_SRC
|
||||
@ -7,7 +7,7 @@ Pert_dir = os.path.join(QP_SRC,"perturbation")
|
||||
|
||||
perturbations = []
|
||||
|
||||
for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
|
||||
for filename in [x for x in os.listdir(Pert_dir) if x.endswith(".irp.f")]:
|
||||
|
||||
filename = os.path.join(Pert_dir,filename)
|
||||
file = open(filename,'r')
|
||||
@ -22,6 +22,6 @@ for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
print 'Perturbations:'
|
||||
print('Perturbations:')
|
||||
for k in perturbations:
|
||||
print '* ', k
|
||||
print('* ', k)
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
|
||||
import urllib
|
||||
import urllib.request, urllib.parse, urllib.error
|
||||
import sys
|
||||
from bs4 import BeautifulSoup
|
||||
|
||||
@ -35,11 +35,11 @@ def clean_up(text):
|
||||
return False
|
||||
else:
|
||||
return y[0] in irred
|
||||
data = filter(f,data)[:len(irred)]
|
||||
data = list(filter(f,data))[:len(irred)]
|
||||
for line in data:
|
||||
s = line.replace('*','').split()
|
||||
l = irred[s[0]]
|
||||
data[l] = map(float,s[1:len(irred)+1])
|
||||
data[l] = list(map(float,s[1:len(irred)+1]))
|
||||
|
||||
d = {}
|
||||
e = {}
|
||||
@ -48,23 +48,23 @@ def clean_up(text):
|
||||
for k in sop:
|
||||
e[sop[k]] = k
|
||||
n = len(irred)
|
||||
print "Group\t", group, "\nn\t", n
|
||||
print "\n \tIrred \tOperation"
|
||||
print("Group\t", group, "\nn\t", n)
|
||||
print("\n \tIrred \tOperation")
|
||||
for i in range(n):
|
||||
print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10))
|
||||
print("%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)))
|
||||
|
||||
print "\nTable\n ",
|
||||
print("\nTable\n ", end=' ')
|
||||
for j in range(n):
|
||||
print "%8s "%(str(j+1).center(8)),
|
||||
print("%8s "%(str(j+1).center(8)), end=' ')
|
||||
for i in range(n):
|
||||
print "\n%4d "%(i+1),
|
||||
print("\n%4d "%(i+1), end=' ')
|
||||
for j in range(n):
|
||||
print "%8.5f "%(data[i][j]),
|
||||
print "\n"
|
||||
print("%8.5f "%(data[i][j]), end=' ')
|
||||
print("\n")
|
||||
|
||||
def main():
|
||||
for group in sys.argv[1:]:
|
||||
f = urllib.urlopen(address%(group))
|
||||
f = urllib.request.urlopen(address%(group))
|
||||
html = f.read().split('\n',1)[1]
|
||||
text = clean_up(html)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
|
||||
BIT_KIND_SIZE=64
|
||||
|
||||
|
||||
40
scripts/utility/qp_clean_source_files.sh
Executable file
40
scripts/utility/qp_clean_source_files.sh
Executable file
@ -0,0 +1,40 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# Cleans the source files from non-ascii characters
|
||||
#
|
||||
# Tue Mar 31 18:28:42 CEST 2020
|
||||
#
|
||||
|
||||
function help() {
|
||||
cat << EOF
|
||||
Cleans the source files of QP from non-ascii characters.
|
||||
|
||||
Usage:
|
||||
|
||||
$(basename $0) [-h|--help]
|
||||
|
||||
Options:
|
||||
|
||||
-h --help Prints the help message
|
||||
|
||||
EOF
|
||||
exit 0
|
||||
}
|
||||
|
||||
# Check the QP_ROOT directory
|
||||
if [[ -z ${QP_ROOT} ]] ; then
|
||||
echo "The QP_ROOT environment variable is not set."
|
||||
echo "Please reload the quantum_package.rc file."
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
||||
FILES=$(grep -e "[\x{00FF}-\x{FFFF}]" ${QP_ROOT}/src/*/*.f | cut -d ':' -f 1 | sort | uniq)
|
||||
for F in $FILES ; do
|
||||
echo "Cleaning $F"
|
||||
# vim -c "% s/\%xA0/ /g" -c ":wq" $F
|
||||
perl -pi -e 's/[^[:ascii:]]/ /g' $F
|
||||
done
|
||||
|
||||
|
||||
|
||||
@ -1,13 +1,14 @@
|
||||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
# -*- coding: utf-8 -*-
|
||||
|
||||
|
||||
import os
|
||||
import sys
|
||||
|
||||
try:
|
||||
QP_ROOT = os.environ['QP_ROOT']
|
||||
except:
|
||||
print "source quantum_package.rc"
|
||||
print("source quantum_package.rc")
|
||||
sys.exit(1)
|
||||
else:
|
||||
QP_EZFIO = os.environ["QP_EZFIO"]
|
||||
|
||||
@ -1,3 +1,51 @@
|
||||
==========================
|
||||
The core modules of the QP
|
||||
==========================
|
||||
|
||||
*** How are handled the DFT functionals in QP2 ?
|
||||
================================================
|
||||
The Exchange and Correlation energies/potentials can be accessed by the following providers
|
||||
energy_x
|
||||
energy_c
|
||||
potential_x_alpha_ao
|
||||
potential_c_alpha_ao
|
||||
potential_x_beta_ao
|
||||
potential_c_beta_ao
|
||||
|
||||
These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional
|
||||
through the character keywords
|
||||
"exchange_functional"
|
||||
"correlation_functional"
|
||||
|
||||
All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.
|
||||
|
||||
Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter)
|
||||
|
||||
|
||||
*** How to add a new functional in QP2
|
||||
======================================
|
||||
|
||||
Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script.
|
||||
|
||||
To do so, let us assume that the name of your functional is "my_func".
|
||||
Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain
|
||||
|
||||
+) if you're adding an exchange functional, then create the provider "energy_x_my_func"
|
||||
|
||||
+) if you're adding a correlation functional, create the provider "energy_c_my_func"
|
||||
|
||||
+) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func" which are the exchange potentials on the AO basis for the alpha/beta electrons
|
||||
|
||||
+) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func" which are the correlation potentials on the AO basis for the alpha/beta electrons
|
||||
|
||||
That's all :)
|
||||
|
||||
Then, when running whatever DFT calculation or accessing/using the providers:
|
||||
energy_x
|
||||
energy_c
|
||||
potential_x_alpha_ao
|
||||
potential_c_alpha_ao
|
||||
potential_x_beta_ao
|
||||
potential_c_beta_ao
|
||||
|
||||
if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...
|
||||
|
||||
@ -55,6 +55,18 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
|
||||
interface: ezfio, provider
|
||||
default: false
|
||||
|
||||
[ao_normalized]
|
||||
type: logical
|
||||
doc: Use normalized basis functions
|
||||
interface: ezfio, provider
|
||||
default: true
|
||||
|
||||
[primitives_normalized]
|
||||
type: logical
|
||||
doc: Use normalized primitive functions
|
||||
interface: ezfio, provider
|
||||
default: true
|
||||
|
||||
[ao_num_per_kpt]
|
||||
type: integer
|
||||
doc: Number of |AOs| per kpt
|
||||
|
||||
@ -20,25 +20,38 @@ END_PROVIDER
|
||||
C_A(2) = 0.d0
|
||||
C_A(3) = 0.d0
|
||||
ao_coef_normalized = 0.d0
|
||||
|
||||
do i=1,ao_num
|
||||
|
||||
powA(1) = ao_power(i,1)
|
||||
powA(2) = ao_power(i,2)
|
||||
powA(3) = ao_power(i,3)
|
||||
|
||||
do j=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
|
||||
enddo
|
||||
! Normalization of the primitives
|
||||
if (primitives_normalized) then
|
||||
do j=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
|
||||
enddo
|
||||
else
|
||||
do j=1,ao_prim_num(i)
|
||||
ao_coef_normalized(i,j) = ao_coef(i,j)
|
||||
enddo
|
||||
endif
|
||||
|
||||
! Normalization of the contracted basis functions
|
||||
norm = 0.d0
|
||||
do j=1,ao_prim_num(i)
|
||||
do k=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
|
||||
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
|
||||
enddo
|
||||
enddo
|
||||
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
|
||||
if (ao_normalized) then
|
||||
norm = 0.d0
|
||||
do j=1,ao_prim_num(i)
|
||||
do k=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
|
||||
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
|
||||
enddo
|
||||
enddo
|
||||
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
|
||||
else
|
||||
ao_coef_normalization_factor(i) = 1.d0
|
||||
endif
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -122,3 +122,9 @@ doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
|
||||
[lin_dep_cutoff]
|
||||
type: Threshold
|
||||
doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-6
|
||||
|
||||
@ -14,9 +14,6 @@
|
||||
ELSE
|
||||
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
|
||||
|
||||
IF (DO_PSEUDO) THEN
|
||||
ao_one_e_integrals += ao_pseudo_integrals
|
||||
ENDIF
|
||||
ENDIF
|
||||
|
||||
DO j = 1, ao_num
|
||||
|
||||
@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_
|
||||
|
||||
call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
|
||||
ao_num,ao_cart_to_sphe_num, &
|
||||
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1))
|
||||
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -107,16 +107,13 @@ END_PROVIDER
|
||||
ao_ortho_canonical_coef(i,i) = 1.d0
|
||||
enddo
|
||||
|
||||
!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
|
||||
!ao_ortho_canonical_num=ao_num
|
||||
!return
|
||||
|
||||
call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off")
|
||||
if (ao_cartesian) then
|
||||
|
||||
ao_ortho_canonical_num = ao_num
|
||||
call ortho_canonical(ao_overlap,size(ao_overlap,1), &
|
||||
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
|
||||
ao_ortho_canonical_num)
|
||||
ao_ortho_canonical_num, lin_dep_cutoff)
|
||||
|
||||
|
||||
else
|
||||
@ -131,7 +128,7 @@ END_PROVIDER
|
||||
|
||||
ao_ortho_canonical_num = ao_cart_to_sphe_num
|
||||
call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
|
||||
ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
|
||||
ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
|
||||
|
||||
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
|
||||
ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
|
||||
|
||||
@ -197,7 +197,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ]
|
||||
BEGIN_DOC
|
||||
! Inverse of the overlap matrix
|
||||
END_DOC
|
||||
call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1))
|
||||
call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv, &
|
||||
size(S_inv,1),lin_dep_cutoff)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
|
||||
@ -205,8 +206,8 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
|
||||
BEGIN_DOC
|
||||
! Inverse of the overlap matrix
|
||||
END_DOC
|
||||
call get_pseudo_inverse_complex(ao_overlap_complex, &
|
||||
size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1))
|
||||
call get_pseudo_inverse_complex(ao_overlap_complex, size(ao_overlap_complex,1),&
|
||||
ao_num,ao_num,S_inv_complex,size(S_inv_complex,1),lin_dep_cutoff)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
|
||||
|
||||
@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
|
||||
! Nucleus-electron interaction, in the |AO| basis set.
|
||||
!
|
||||
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
|
||||
!
|
||||
! These integrals also contain the pseudopotential integrals.
|
||||
END_DOC
|
||||
implicit none
|
||||
double precision :: alpha, beta, gama, delta
|
||||
@ -75,7 +77,13 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
IF (DO_PSEUDO) THEN
|
||||
ao_integrals_n_e += ao_pseudo_integrals
|
||||
ENDIF
|
||||
|
||||
endif
|
||||
|
||||
|
||||
if (write_ao_integrals_n_e) then
|
||||
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
|
||||
print *, 'AO N-e integrals written to disk'
|
||||
|
||||
@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3)
|
||||
ntot=ntotA+ntotB
|
||||
|
||||
nkl_max=4
|
||||
!=!=!=!=!=!=!=!=!=!
|
||||
! A l l o c a t e !
|
||||
!=!=!=!=!=!=!=!=!=!
|
||||
|
||||
allocate (array_coefs_A(0:ntot,3))
|
||||
allocate (array_coefs_B(0:ntot,3))
|
||||
@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
|
||||
if(ac.eq.0.d0.and.bc.eq.0.d0)then
|
||||
|
||||
|
||||
!=!=!=!=!=!
|
||||
! I n i t !
|
||||
!=!=!=!=!=!
|
||||
|
||||
accu=0.d0
|
||||
|
||||
!=!=!=!=!=!=!=!
|
||||
! c a l c u l !
|
||||
!=!=!=!=!=!=!=!
|
||||
|
||||
do k=1,kmax
|
||||
do l=0,lmax
|
||||
ktot=ntot+n_kl(k,l)
|
||||
@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!=!=!=!=!
|
||||
! E n d !
|
||||
!=!=!=!=!
|
||||
|
||||
Vpseudo=accu*fourpi
|
||||
|
||||
else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
||||
|
||||
!=!=!=!=!=!
|
||||
! I n i t !
|
||||
!=!=!=!=!=!
|
||||
|
||||
f=fourpi*fourpi
|
||||
|
||||
theta_AC0=dacos( (a(3)-c(3))/ac )
|
||||
@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
||||
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
|
||||
!=!=!=!=!=!=!=!
|
||||
! c a l c u l !
|
||||
!=!=!=!=!=!=!=!
|
||||
|
||||
accu=0.d0
|
||||
do l=0,lmax
|
||||
do m=-l,l
|
||||
@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!=!=!=!=!
|
||||
! E n d !
|
||||
!=!=!=!=!
|
||||
|
||||
Vpseudo=f*accu
|
||||
|
||||
else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
||||
|
||||
!=!=!=!=!=!
|
||||
! I n i t !
|
||||
!=!=!=!=!=!
|
||||
|
||||
f=fourpi**1.5d0
|
||||
theta_BC0=dacos( (b(3)-c(3))/bc )
|
||||
phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc)
|
||||
@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
||||
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
|
||||
!=!=!=!=!=!=!=!
|
||||
! c a l c u l !
|
||||
!=!=!=!=!=!=!=!
|
||||
|
||||
accu=0.d0
|
||||
do l=0,lmax
|
||||
do m=-l,l
|
||||
@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!=!=!=!=!
|
||||
! E n d !
|
||||
!=!=!=!=!
|
||||
|
||||
Vpseudo=f*accu
|
||||
|
||||
else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
||||
|
||||
!=!=!=!=!=!
|
||||
! I n i t !
|
||||
!=!=!=!=!=!
|
||||
|
||||
f=fourpi**1.5d0
|
||||
theta_AC0=dacos( (a(3)-c(3))/ac )
|
||||
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
|
||||
@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
||||
array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
|
||||
enddo
|
||||
|
||||
!=!=!=!=!=!=!=!
|
||||
! c a l c u l !
|
||||
!=!=!=!=!=!=!=!
|
||||
|
||||
accu=0.d0
|
||||
do l=0,lmax
|
||||
do m=-l,l
|
||||
@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!=!=!=!=!
|
||||
! E n d !
|
||||
!=!=!=!=!
|
||||
|
||||
Vpseudo=f*accu
|
||||
endif
|
||||
|
||||
@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
pi=dacos(-1.d0)
|
||||
a_over_b_square = (a/b)**2
|
||||
|
||||
! Calcul first term of the sequence
|
||||
! First term of the sequence
|
||||
|
||||
term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1))
|
||||
expo=0.5d0*dfloat(nlm+1)
|
||||
@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
s_0_0=term_rap*a**(n)*b**(m)
|
||||
if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0)
|
||||
|
||||
! Initialise the first recurence terme for the q loop
|
||||
! Initialize the first recurrence term for the q loop
|
||||
s_q_0 = s_0_0
|
||||
|
||||
|
||||
@ -1914,6 +1863,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
two_qkmp1 = 2.d0*(qk+mk)+1.d0
|
||||
do k=0,q-1
|
||||
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
|
||||
! if (s_q_k < 1.d-32) then
|
||||
! s_q_k = 0.d0
|
||||
! exit
|
||||
! endif
|
||||
sum=sum+s_q_k
|
||||
two_qkmp1 = two_qkmp1-2.d0
|
||||
qk = qk-1.d0
|
||||
|
||||
13
src/ao_one_e_ints/screening.irp.f
Normal file
13
src/ao_one_e_ints/screening.irp.f
Normal file
@ -0,0 +1,13 @@
|
||||
logical function ao_one_e_integral_zero(i,k)
|
||||
implicit none
|
||||
integer, intent(in) :: i,k
|
||||
|
||||
ao_one_e_integral_zero = .False.
|
||||
if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
|
||||
if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
|
||||
ao_one_e_integral_zero = .True.
|
||||
return
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
|
||||
type(map_type), intent(inout) :: map
|
||||
integer :: ii
|
||||
real(integral_kind) :: tmp
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
tmp = 0.d0
|
||||
else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
|
||||
tmp = 0.d0
|
||||
@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
|
||||
integer :: i
|
||||
integer(key_kind) :: hash
|
||||
double precision :: thresh
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
|
||||
thresh = ao_integrals_threshold
|
||||
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n
|
||||
integer :: i
|
||||
integer(key_kind) :: hash
|
||||
double precision :: thresh,tmp
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_erf_in_map
|
||||
thresh = ao_integrals_threshold
|
||||
|
||||
non_zero_int = 0
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
|
||||
@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
|
||||
double precision :: ao_two_e_integral_erf
|
||||
|
||||
integer :: i
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
buffer_value = 0._integral_kind
|
||||
return
|
||||
endif
|
||||
@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
|
||||
endif
|
||||
|
||||
do i = 1, ao_num
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
buffer_value(i) = 0._integral_kind
|
||||
cycle
|
||||
endif
|
||||
@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
||||
double precision :: integral, wall_0
|
||||
double precision :: thr
|
||||
integer :: kk, m, j1, i1
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
|
||||
thr = ao_integrals_threshold
|
||||
|
||||
@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
||||
if (i1 > j1) then
|
||||
exit
|
||||
endif
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
cycle
|
||||
endif
|
||||
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
|
||||
|
||||
@ -191,11 +191,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
|
||||
type(map_type), intent(inout) :: map
|
||||
integer :: ii
|
||||
real(integral_kind) :: tmp
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
|
||||
tmp = 0.d0
|
||||
else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
tmp = 0.d0
|
||||
else
|
||||
ii = l-ao_integrals_cache_min
|
||||
@ -218,6 +217,113 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
|
||||
result = tmp
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cache of AO integrals for fast access
|
||||
END_DOC
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
integer :: i,j,k,l,ii
|
||||
integer(key_kind) :: idx1, idx2
|
||||
real(integral_kind) :: tmp_re, tmp_im
|
||||
integer(key_kind) :: idx_re,idx_im
|
||||
complex(integral_kind) :: integral
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx1,idx2,tmp_re,tmp_im,idx_re,idx_im,ii,integral)
|
||||
do l=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do k=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do j=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do i=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index_2fold(i,j,k,l,idx1)
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index_2fold(k,l,i,j,idx2)
|
||||
idx_re = min(idx1,idx2)
|
||||
idx_im = max(idx1,idx2)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(ao_integrals_map,idx_re,tmp_re)
|
||||
if (idx_re /= idx_im) then
|
||||
call map_get(ao_integrals_map,idx_im,tmp_im)
|
||||
if (idx1 < idx2) then
|
||||
integral = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
integral = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
else
|
||||
tmp_im = 0.d0
|
||||
integral = dcmplx(tmp_re,tmp_im)
|
||||
endif
|
||||
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
|
||||
ao_integrals_cache_periodic(ii) = integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gets one AO bi-electronic integral from the AO map
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
integer(key_kind) :: idx1,idx2
|
||||
real(integral_kind) :: tmp_re, tmp_im
|
||||
integer(key_kind) :: idx_re,idx_im
|
||||
type(map_type), intent(inout) :: map
|
||||
integer :: ii
|
||||
complex(integral_kind) :: tmp
|
||||
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
|
||||
!DIR$ FORCEINLINE
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
tmp = (0.d0,0.d0)
|
||||
else
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior(ii, k-ao_integrals_cache_min)
|
||||
ii = ior(ii, j-ao_integrals_cache_min)
|
||||
ii = ior(ii, i-ao_integrals_cache_min)
|
||||
if (iand(ii, -64) /= 0) then
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index_2fold(i,j,k,l,idx1)
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index_2fold(k,l,i,j,idx2)
|
||||
idx_re = min(idx1,idx2)
|
||||
idx_im = max(idx1,idx2)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(ao_integrals_map,idx_re,tmp_re)
|
||||
if (idx_re /= idx_im) then
|
||||
call map_get(ao_integrals_map,idx_im,tmp_im)
|
||||
if (idx1 < idx2) then
|
||||
tmp = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
tmp = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
else
|
||||
tmp_im = 0.d0
|
||||
tmp = dcmplx(tmp_re,tmp_im)
|
||||
endif
|
||||
else
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
|
||||
tmp = ao_integrals_cache_periodic(ii)
|
||||
endif
|
||||
result = tmp
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
|
||||
use map_module
|
||||
BEGIN_DOC
|
||||
@ -231,11 +337,10 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
|
||||
|
||||
integer :: i
|
||||
integer(key_kind) :: hash
|
||||
double precision :: thresh
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
|
||||
thresh = ao_integrals_threshold
|
||||
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
@ -248,6 +353,33 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
|
||||
end
|
||||
|
||||
|
||||
subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
|
||||
use map_module
|
||||
BEGIN_DOC
|
||||
! Gets multiple AO bi-electronic integral from the AO map .
|
||||
! All i are retrieved for j,k,l fixed.
|
||||
! physicist convention : <ij|kl>
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: j,k,l, sze
|
||||
complex(integral_kind), intent(out) :: out_val(sze)
|
||||
|
||||
integer :: i
|
||||
integer(key_kind) :: hash
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
|
||||
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
|
||||
double precision :: get_ao_two_e_integral
|
||||
do i=1,sze
|
||||
out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
||||
use map_module
|
||||
@ -262,16 +394,17 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
|
||||
|
||||
integer :: i
|
||||
integer(key_kind) :: hash
|
||||
double precision :: thresh,tmp
|
||||
double precision :: tmp
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
if(is_complex) then
|
||||
print*,'not implemented for periodic:',irp_here
|
||||
stop -1
|
||||
endif
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
thresh = ao_integrals_threshold
|
||||
|
||||
non_zero_int = 0
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
@ -281,12 +414,12 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
|
||||
integer, external :: ao_l4
|
||||
double precision, external :: ao_two_e_integral
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
cycle
|
||||
endif
|
||||
call two_e_integrals_index(i,j,k,l,hash)
|
||||
call map_get(ao_integrals_map, hash,tmp)
|
||||
if (dabs(tmp) < thresh ) cycle
|
||||
if (dabs(tmp) < ao_integrals_threshold) cycle
|
||||
non_zero_int = non_zero_int+1
|
||||
out_val_index(non_zero_int) = i
|
||||
out_val(non_zero_int) = tmp
|
||||
@ -310,6 +443,8 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
|
||||
integer :: i,k
|
||||
integer(key_kind) :: hash
|
||||
double precision :: tmp
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
|
||||
if(is_complex) then
|
||||
print*,'not implemented for periodic:',irp_here
|
||||
@ -317,7 +452,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
|
||||
endif
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
non_zero_int = 0
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
@ -328,7 +463,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
|
||||
integer, external :: ao_l4
|
||||
double precision, external :: ao_two_e_integral
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
cycle
|
||||
endif
|
||||
call two_e_integrals_index(i,j,k,l,hash)
|
||||
@ -360,6 +495,8 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
|
||||
integer :: i,k
|
||||
integer(key_kind) :: hash
|
||||
double precision :: tmp
|
||||
logical, external :: ao_one_e_integral_zero
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
|
||||
if(is_complex) then
|
||||
print*,'not implemented for periodic:',irp_here
|
||||
@ -367,7 +504,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
|
||||
endif
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
non_zero_int = 0
|
||||
if (ao_overlap_abs(j,l) < thresh) then
|
||||
if (ao_one_e_integral_zero(j,l)) then
|
||||
out_val = 0.d0
|
||||
return
|
||||
endif
|
||||
@ -380,7 +517,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
|
||||
integer, external :: ao_l4
|
||||
double precision, external :: ao_two_e_integral
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) then
|
||||
cycle
|
||||
endif
|
||||
call two_e_integrals_index(i,j,k,l,hash)
|
||||
|
||||
15
src/ao_two_e_ints/screening.irp.f
Normal file
15
src/ao_two_e_ints/screening.irp.f
Normal file
@ -0,0 +1,15 @@
|
||||
logical function ao_two_e_integral_zero(i,j,k,l)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j,k,l
|
||||
|
||||
ao_two_e_integral_zero = .False.
|
||||
if (.not.(read_ao_two_e_integrals.or.is_periodic)) then
|
||||
if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then
|
||||
ao_two_e_integral_zero = .True.
|
||||
return
|
||||
endif
|
||||
if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then
|
||||
ao_two_e_integral_zero = .True.
|
||||
endif
|
||||
endif
|
||||
end
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user