mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
commit
6ada723926
9
TODO
9
TODO
@ -19,7 +19,7 @@ Problem with EMSL
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Format Fchk (gaussian)
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# Tests:
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@ -60,4 +60,9 @@ Refaire les benchmarks
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# Toto
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Si un provider est un programme, generer une page a lui tout seul avec le man
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# qp_stop : pour forcer a terminer proprement le programme (kill clean)
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qp_stop : pour forcer a terminer proprement le programme (kill clean)
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Virer EMSL
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15
bin/qpsh
15
bin/qpsh
@ -2,17 +2,12 @@
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export QP_ROOT=$(dirname $0)/..
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python2 ${QP_ROOT}/scripts/hello.py
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echo ""
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echo " -- Quantum Package Shell -- "
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echo ""
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exec bash --init-file <(cat << EOF
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[[ -f \${HOME}/.bashrc ]] && source \${HOME}/.bashrc
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source \${QP_ROOT}/quantum_package.rc
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qp prompt
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bash --init-file <(cat << EOF
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[[ -f /etc/bashrc ]] && source /etc/bashrc
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source ${QP_ROOT}/quantum_package.rc
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qp prompt
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EOF
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)
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) -i $@
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40
configure
vendored
40
configure
vendored
@ -3,7 +3,7 @@
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# Quantum Package configuration script
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#
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TEMP=`getopt -o c:i:h -l config:,install:,help -n $0 -- "$@"` || exit 1
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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@ -25,8 +25,8 @@ Options:
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in "${QP_ROOT}/config/".
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-h, --help Print the HELP message
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-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
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no support will be provided for the installation of
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dependencies.
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no support will be provided for the installation of
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dependencies.
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Example:
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./$(basename $0) -c config/gfortran.cfg
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@ -62,7 +62,7 @@ function execute () {
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PACKAGES=""
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OCAML_PACKAGES="ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt"
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while true : ; do
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while true ; do
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case "$1" in
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-c|--config)
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case "$2" in
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@ -158,17 +158,17 @@ function find_dir() {
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if [[ "${PACKAGES}.x" != ".x" ]] ; then
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printf "\e[0;31m"
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echo ""
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echo "#########################################################"
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echo "# #"
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echo "# Automatic installation of dependencies #"
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echo "# #"
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echo "# USE AT YOUR OWN RISK : #"
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echo "# No support will be provided by the quantum package #"
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echo "# developers for the installation of external software. #"
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echo "# #"
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echo "# You may refer to the INSTALL.rst file for help. #"
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echo "# #"
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echo "#########################################################"
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echo "#########################################################"
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echo "# #"
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echo "# Automatic installation of dependencies #"
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echo "# #"
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echo "# USE AT YOUR OWN RISK : #"
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echo "# No support will be provided by the quantum package #"
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echo "# developers for the installation of external software. #"
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echo "# #"
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echo "# You may refer to the INSTALL.rst file for help. #"
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echo "# #"
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echo "#########################################################"
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printf "\e[m"
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echo ""
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sleep 1
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@ -433,11 +433,11 @@ fi
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && exec ${QP_ROOT}/bin/qpsh
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else
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "you need to specify the COMPILATION configuration file."
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echo "See ./configure --help for more details."
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echo ""
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "you need to specify the COMPILATION configuration file."
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echo "See ./configure --help for more details."
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echo ""
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fi
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2
docs/ref
2
docs/ref
@ -1,3 +1,5 @@
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* To reference the QP program prog, use :ref:`.prog.`
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* See docs/source/_static/links.rst file for many useful macros
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* option provider :option:`name_of_module provider`
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* subroutine :c:func:`my_subroutine`
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@ -2,8 +2,11 @@
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from __future__ import print_function
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import os
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import sys
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import ConfigParser
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from module_handler import get_binaries
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def generate_modules(abs_module, entities):
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MODULE = os.path.split(abs_module)[-1]
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@ -37,16 +40,29 @@ def generate_modules(abs_module, entities):
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rst += [ ".. option:: %s\n"%(section), doc, default ]
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providers = []
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subroutines = []
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subroutines = {}
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for k in sorted(entities.keys()):
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e = entities[k]
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if e["module"].lower() == module.lower():
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if "/" not in e["file"] and e["file"] != "ezfio_interface.irp.f":
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if e["type"] == 's':
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subroutines.append(e)
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subroutines[e["name"]] = e
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elif e["type"] == 'p':
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providers.append(e)
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binaries = [ os.path.basename(f) for f in get_binaries(abs_module) ]
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if binaries:
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rst += ["", "Programs", "--------", ""]
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for b in binaries:
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try:
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b = subroutines[b]
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except KeyError:
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print("Error: The program %s in %s does not have the same name as the file"%
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(b, abs_module))
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sys.exit(1)
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rst += [" * :ref:`%s`"%(b["name"])]
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if providers:
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rst += [ "", "Providers", "---------", "" ]
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for p in providers:
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@ -72,7 +88,10 @@ def generate_modules(abs_module, entities):
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if subroutines:
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rst += [ "", "Subroutines / functions", "-----------------------", "" ]
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for p in subroutines:
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for p in sorted(subroutines.keys()):
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p = subroutines[p]
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if p["name"] in binaries:
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continue
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rst += [ """
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.. c:function:: %s
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@ -93,10 +112,21 @@ def generate_modules(abs_module, entities):
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) ]
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rst_file = os.path.join('modules',module+".rst")
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with open(rst_file,'w') as f:
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f.write("\n".join(rst))
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f.write(" \n".join(rst))
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for b in binaries:
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rst = [
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".. _.%s.:"%(b), "",
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".. program:: %s"%(b), "",
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"="*len(b), b, "="*len(b), "", "",
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" ".join(subroutines[b]["doc"]), "",
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"File: :file:`%s`"%(os.path.join(module, subroutines[b]["file"]))
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]
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rst_file = os.path.join('programs',b+".rst")
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with open(rst_file,'w') as f:
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f.write(" \n".join(rst))
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@ -202,7 +232,7 @@ def generate_index(entities):
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if e["type"] == 's':
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rst.append("* :c:func:`%s`" % (e["name"]))
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f.write("\n".join(rst))
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f.write(" \n".join(rst))
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@ -166,6 +166,12 @@ for f in os.listdir("users_guide"):
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filename = os.path.join("users_guide",name)
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man_pages.append( (filename, name, qpdoc, [author], 1) )
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for f in os.listdir("programs"):
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name = f.split('.')[0]
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if name not in []:
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filename = os.path.join("programs",name)
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man_pages.append( (filename, name, qpdoc, [author], 1) )
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# -- Options for Texinfo output ----------------------------------------------
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@ -1,9 +1,9 @@
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.. _ao_basis:
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.. program:: ao_basis
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.. default-role:: option
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.. _ao_basis:
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.. program:: ao_basis
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.. default-role:: option
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========
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ao_basis
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========
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@ -32,68 +32,68 @@ the two electron integrals.
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EZFIO parameters
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----------------
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EZFIO parameters
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----------------
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.. option:: ao_basis
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Name of the |AO| basis set
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.. option:: ao_num
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Number of |AOs|
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.. option:: ao_prim_num
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Number of primitives per |AO|
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.. option:: ao_prim_num_max
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Maximum number of primitives
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Default: =maxval(ao_basis.ao_prim_num)
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.. option:: ao_nucl
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Index of the nucleus on which the |AO| is centered
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.. option:: ao_power
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Powers of x, y and z for each |AO|
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.. option:: ao_coef
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Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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.. option:: ao_expo
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Exponents for each primitive of each |AO|
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.. option:: ao_md5
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MD5 key, specific of the |AO| basis
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.. option:: ao_cartesian
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If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
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Default: false
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Providers
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---------
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Providers
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---------
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.. c:var:: ao_coef_normalization_factor
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@ -107,7 +107,7 @@ Providers
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Coefficients including the |AO| normalization
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.. c:var:: ao_coef_normalization_libint_factor
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@ -120,7 +120,7 @@ Providers
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|AO| normalization for interfacing with libint
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.. c:var:: ao_coef_normalized
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@ -134,7 +134,7 @@ Providers
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Coefficients including the |AO| normalization
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.. c:var:: ao_coef_normalized_ordered
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@ -148,7 +148,7 @@ Providers
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Sorted primitives to accelerate 4 index |MO| transformation
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.. c:var:: ao_coef_normalized_ordered_transp
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@ -161,7 +161,7 @@ Providers
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Transposed :c:data:`ao_coef_normalized_ordered`
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.. c:var:: ao_coef_normalized_ordered_transp_per_nucl
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@ -174,7 +174,7 @@ Providers
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|
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.. c:var:: ao_expo_ordered
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@ -188,7 +188,7 @@ Providers
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Sorted primitives to accelerate 4 index |MO| transformation
|
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.. c:var:: ao_expo_ordered_transp
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@ -201,7 +201,7 @@ Providers
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Transposed :c:data:`ao_expo_ordered`
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|
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.. c:var:: ao_expo_ordered_transp_per_nucl
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@ -214,7 +214,7 @@ Providers
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|
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|
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.. c:var:: ao_l
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|
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@ -229,7 +229,7 @@ Providers
|
||||
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
|
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|
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|
||||
|
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|
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|
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.. c:var:: ao_l_char
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|
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@ -244,7 +244,7 @@ Providers
|
||||
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_l_char_space
|
||||
|
||||
@ -257,7 +257,7 @@ Providers
|
||||
Converts an l value to a string
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_l_max
|
||||
|
||||
@ -272,7 +272,7 @@ Providers
|
||||
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_power_ordered_transp_per_nucl
|
||||
|
||||
@ -285,7 +285,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_prim_num_max
|
||||
|
||||
@ -298,7 +298,7 @@ Providers
|
||||
Max number of primitives.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_0
|
||||
|
||||
@ -311,7 +311,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=0
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_1
|
||||
|
||||
@ -324,7 +324,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_2
|
||||
|
||||
@ -337,7 +337,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=2
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_3
|
||||
|
||||
@ -350,7 +350,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=3
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_4
|
||||
|
||||
@ -363,7 +363,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=4
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_5
|
||||
|
||||
@ -376,7 +376,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=5
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_6
|
||||
|
||||
@ -389,7 +389,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=6
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_7
|
||||
|
||||
@ -402,7 +402,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=7
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_8
|
||||
|
||||
@ -415,7 +415,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=8
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: cart_to_sphe_9
|
||||
|
||||
@ -428,7 +428,7 @@ Providers
|
||||
Spherical -> Cartesian Transformation matrix for l=9
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: l_to_charater
|
||||
|
||||
@ -441,7 +441,7 @@ Providers
|
||||
Character corresponding to the "l" value of an |AO|
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_aos_max
|
||||
|
||||
@ -455,7 +455,7 @@ Providers
|
||||
Number of |AOs| per atom
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_pt_max_i_x
|
||||
|
||||
@ -469,7 +469,7 @@ Providers
|
||||
Number of points used in the numerical integrations.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_pt_max_integrals
|
||||
|
||||
@ -483,7 +483,7 @@ Providers
|
||||
Number of points used in the numerical integrations.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_aos
|
||||
|
||||
@ -496,7 +496,7 @@ Providers
|
||||
List of |AOs| centered on each atom
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_aos_transposed
|
||||
|
||||
@ -509,7 +509,7 @@ Providers
|
||||
List of AOs attached on each atom
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_list_shell_aos
|
||||
|
||||
@ -523,7 +523,7 @@ Providers
|
||||
Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_n_aos
|
||||
|
||||
@ -537,7 +537,7 @@ Providers
|
||||
Number of |AOs| per atom
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_num_shell_aos
|
||||
|
||||
@ -551,11 +551,11 @@ Providers
|
||||
Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_power_index
|
||||
@ -571,7 +571,7 @@ Subroutines / functions
|
||||
:math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_value
|
||||
@ -585,7 +585,7 @@ Subroutines / functions
|
||||
return the value of the ith ao at point r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_aos_and_grad_and_lapl_at_r
|
||||
@ -599,7 +599,7 @@ Subroutines / functions
|
||||
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_aos_and_grad_at_r
|
||||
@ -613,7 +613,7 @@ Subroutines / functions
|
||||
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_aos_at_r
|
||||
@ -627,7 +627,7 @@ Subroutines / functions
|
||||
input : r == r(1) = x and so on aos_array(i) = aos(i) evaluated in r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_aos_at_r_old
|
||||
@ -641,7 +641,7 @@ Subroutines / functions
|
||||
gives the values of aos at a given point r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: primitive_value
|
||||
|
@ -1,88 +1,88 @@
|
||||
.. _ao_one_e_ints:
|
||||
|
||||
.. program:: ao_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _ao_one_e_ints:
|
||||
|
||||
.. program:: ao_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
ao_one_e_integrals
|
||||
==================
|
||||
|
||||
All the one-electron integrals in the |AO| basis are here.
|
||||
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
|
||||
* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
|
||||
* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
|
||||
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
|
||||
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: ao_integrals_e_n
|
||||
|
||||
|
||||
Nucleus-electron integrals in |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_ao_integrals_e_n
|
||||
|
||||
|
||||
Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: ao_integrals_kinetic
|
||||
|
||||
|
||||
Kinetic energy integrals in |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_ao_integrals_kinetic
|
||||
|
||||
|
||||
Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: ao_integrals_pseudo
|
||||
|
||||
|
||||
Pseudopotential integrals in |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_ao_integrals_pseudo
|
||||
|
||||
|
||||
Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: ao_integrals_overlap
|
||||
|
||||
|
||||
Overlap integrals in |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_ao_integrals_overlap
|
||||
|
||||
|
||||
Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: ao_one_e_integrals
|
||||
|
||||
|
||||
Combined integrals in |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_ao_one_e_integrals
|
||||
|
||||
|
||||
Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_cart_to_sphe_coef
|
||||
|
||||
@ -96,7 +96,7 @@ Providers
|
||||
Coefficients to go from cartesian to spherical coordinates in the current basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_cart_to_sphe_inv
|
||||
|
||||
@ -109,7 +109,7 @@ Providers
|
||||
Inverse of :c:data:`ao_cart_to_sphe_coef`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_cart_to_sphe_num
|
||||
|
||||
@ -123,7 +123,7 @@ Providers
|
||||
Coefficients to go from cartesian to spherical coordinates in the current basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_cart_to_sphe_overlap
|
||||
|
||||
@ -136,7 +136,7 @@ Providers
|
||||
|AO| overlap matrix in the spherical basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv2_x
|
||||
|
||||
@ -155,7 +155,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv2_y
|
||||
|
||||
@ -174,7 +174,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv2_z
|
||||
|
||||
@ -193,7 +193,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv_1_x
|
||||
|
||||
@ -212,7 +212,7 @@ Providers
|
||||
* array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv_1_y
|
||||
|
||||
@ -231,7 +231,7 @@ Providers
|
||||
* array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_deriv_1_z
|
||||
|
||||
@ -250,7 +250,7 @@ Providers
|
||||
* array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_dipole_x
|
||||
|
||||
@ -269,7 +269,7 @@ Providers
|
||||
* array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_dipole_y
|
||||
|
||||
@ -288,7 +288,7 @@ Providers
|
||||
* array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_dipole_z
|
||||
|
||||
@ -307,7 +307,7 @@ Providers
|
||||
* array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_n_e
|
||||
|
||||
@ -322,7 +322,7 @@ Providers
|
||||
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_n_e_per_atom
|
||||
|
||||
@ -337,7 +337,7 @@ Providers
|
||||
:math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_kinetic_integrals
|
||||
|
||||
@ -352,7 +352,7 @@ Providers
|
||||
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_one_e_integrals
|
||||
|
||||
@ -366,7 +366,7 @@ Providers
|
||||
One-electron Hamiltonian in the |AO| basis.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_one_e_integrals_diag
|
||||
|
||||
@ -380,7 +380,7 @@ Providers
|
||||
One-electron Hamiltonian in the |AO| basis.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_canonical_coef
|
||||
|
||||
@ -394,7 +394,7 @@ Providers
|
||||
matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_canonical_coef_inv
|
||||
|
||||
@ -407,7 +407,7 @@ Providers
|
||||
ao_ortho_canonical_coef^(-1)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_canonical_num
|
||||
|
||||
@ -421,7 +421,7 @@ Providers
|
||||
matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_canonical_overlap
|
||||
|
||||
@ -434,7 +434,7 @@ Providers
|
||||
overlap matrix of the ao_ortho_canonical. Expected to be the Identity
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_overlap
|
||||
|
||||
@ -452,7 +452,7 @@ Providers
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_overlap_abs
|
||||
|
||||
@ -467,7 +467,7 @@ Providers
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_overlap_x
|
||||
|
||||
@ -485,7 +485,7 @@ Providers
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_overlap_y
|
||||
|
||||
@ -503,7 +503,7 @@ Providers
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_overlap_z
|
||||
|
||||
@ -521,7 +521,7 @@ Providers
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_pseudo_integrals
|
||||
|
||||
@ -534,7 +534,7 @@ Providers
|
||||
Pseudo-potential integrals in the |AO| basis set.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_pseudo_integrals_local
|
||||
|
||||
@ -547,7 +547,7 @@ Providers
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_pseudo_integrals_non_local
|
||||
|
||||
@ -560,7 +560,7 @@ Providers
|
||||
Non-local pseudo-potential
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_spread_x
|
||||
|
||||
@ -579,7 +579,7 @@ Providers
|
||||
* array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_spread_y
|
||||
|
||||
@ -598,7 +598,7 @@ Providers
|
||||
* array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_spread_z
|
||||
|
||||
@ -617,7 +617,7 @@ Providers
|
||||
* array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: give_polynomial_mult_center_one_e_erf
|
||||
|
||||
@ -633,7 +633,7 @@ Providers
|
||||
:math:`I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: give_polynomial_mult_center_one_e_erf_opt
|
||||
|
||||
@ -649,7 +649,7 @@ Providers
|
||||
:math:`I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x1_pol_mult_one_e
|
||||
|
||||
@ -662,7 +662,7 @@ Providers
|
||||
Recursive routine involved in the electron-nucleus potential
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x2_pol_mult_one_e
|
||||
|
||||
@ -675,7 +675,7 @@ Providers
|
||||
Recursive routine involved in the electron-nucleus potential
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_dz_k_transp
|
||||
|
||||
@ -690,7 +690,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_dz_kl_transp
|
||||
|
||||
@ -705,7 +705,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_n_k_transp
|
||||
|
||||
@ -720,7 +720,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_n_kl_transp
|
||||
|
||||
@ -735,7 +735,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_v_k_transp
|
||||
|
||||
@ -750,7 +750,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pseudo_v_kl_transp
|
||||
|
||||
@ -765,7 +765,7 @@ Providers
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_half
|
||||
|
||||
@ -778,7 +778,7 @@ Providers
|
||||
:math:`S^{1/2}`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_half_inv
|
||||
|
||||
@ -791,7 +791,7 @@ Providers
|
||||
:math:`X = S^{-1/2}` obtained by SVD
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_inv
|
||||
|
||||
@ -804,11 +804,11 @@ Providers
|
||||
Inverse of the overlap matrix
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_erf_kl_ao
|
||||
@ -822,7 +822,7 @@ Subroutines / functions
|
||||
Subroutine that returns all integrals over :math:`r` of type :math:`\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_polynomial_mult_center_one_e
|
||||
@ -838,7 +838,7 @@ Subroutines / functions
|
||||
:math:`I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: int_gaus_pol
|
||||
@ -854,7 +854,7 @@ Subroutines / functions
|
||||
:math:`\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: nai_pol_mult
|
||||
@ -870,7 +870,7 @@ Subroutines / functions
|
||||
:math:`\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: nai_pol_mult_erf
|
||||
@ -884,7 +884,7 @@ Subroutines / functions
|
||||
Computes the following integral : :math:`\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) \frac{\erf(\mu |r-R_C|)}{|r-R_c|}` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: nai_pol_mult_erf_ao
|
||||
@ -898,7 +898,7 @@ Subroutines / functions
|
||||
Computes the following integral : :math:`\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: overlap_bourrin_deriv_x
|
||||
@ -912,7 +912,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: overlap_bourrin_dipole
|
||||
@ -926,7 +926,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: overlap_bourrin_spread
|
||||
@ -940,7 +940,7 @@ Subroutines / functions
|
||||
Computes the following integral : int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] needed for the dipole and those things
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: overlap_bourrin_x
|
||||
@ -954,7 +954,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_e_n
|
||||
@ -972,7 +972,7 @@ Subroutines / functions
|
||||
:math:`p_2 = x^{b_x} y^{b_y} z^{b_z} \exp(-\beta r^2)`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_phi
|
||||
@ -988,7 +988,7 @@ Subroutines / functions
|
||||
:math:`\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi` .
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_r
|
||||
@ -1006,7 +1006,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_theta
|
||||
@ -1022,7 +1022,7 @@ Subroutines / functions
|
||||
:math:`\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: wallis
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _ao_two_e_erf_ints:
|
||||
|
||||
.. program:: ao_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _ao_two_e_erf_ints:
|
||||
|
||||
.. program:: ao_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======================
|
||||
ao_two_e_erf_ints
|
||||
======================
|
||||
@ -12,10 +12,10 @@ Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
@ -23,28 +23,28 @@ The conventions are:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_ao_two_e_integrals_erf
|
||||
|
||||
|
||||
Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: mu_erf
|
||||
|
||||
|
||||
cutting of the interaction in the range separated model
|
||||
|
||||
|
||||
Default: 0.5
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache
|
||||
|
||||
@ -57,7 +57,7 @@ Providers
|
||||
Cache of |AO| integrals for fast access
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_max
|
||||
|
||||
@ -71,7 +71,7 @@ Providers
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_min
|
||||
|
||||
@ -85,7 +85,7 @@ Providers
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_map
|
||||
|
||||
@ -98,7 +98,7 @@ Providers
|
||||
|AO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_erf_schwartz
|
||||
|
||||
@ -111,7 +111,7 @@ Providers
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integrals_erf_in_map
|
||||
|
||||
@ -124,7 +124,7 @@ Providers
|
||||
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: general_primitive_integral_erf
|
||||
|
||||
@ -139,11 +139,11 @@ Providers
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral_erf
|
||||
@ -157,7 +157,7 @@ Subroutines / functions
|
||||
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral_schwartz_accel_erf
|
||||
@ -171,7 +171,7 @@ Subroutines / functions
|
||||
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_collector
|
||||
@ -185,7 +185,7 @@ Subroutines / functions
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave
|
||||
@ -199,7 +199,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc
|
||||
@ -213,7 +213,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp
|
||||
@ -227,7 +227,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: clear_ao_erf_map
|
||||
@ -241,7 +241,7 @@ Subroutines / functions
|
||||
Frees the memory of the |AO| map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: compute_ao_integrals_erf_jl
|
||||
@ -255,7 +255,7 @@ Subroutines / functions
|
||||
Parallel client for AO integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: compute_ao_two_e_integrals_erf
|
||||
@ -269,7 +269,7 @@ Subroutines / functions
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dump_ao_integrals_erf
|
||||
@ -283,7 +283,7 @@ Subroutines / functions
|
||||
Save to disk the |AO| erf integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: eri_erf
|
||||
@ -297,7 +297,7 @@ Subroutines / functions
|
||||
ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_erf_map_size
|
||||
@ -311,7 +311,7 @@ Subroutines / functions
|
||||
Returns the number of elements in the |AO| map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integral_erf
|
||||
@ -325,7 +325,7 @@ Subroutines / functions
|
||||
Gets one |AO| two-electron integral from the |AO| map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf
|
||||
@ -339,7 +339,7 @@ Subroutines / functions
|
||||
Gets multiple |AO| two-electron integral from the |AO| map . All i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf_non_zero
|
||||
@ -353,7 +353,7 @@ Subroutines / functions
|
||||
Gets multiple |AO| two-electron integrals from the |AO| map . All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: insert_into_ao_integrals_erf_map
|
||||
@ -367,7 +367,7 @@ Subroutines / functions
|
||||
Create new entry into |AO| map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: integrale_new_erf
|
||||
@ -381,7 +381,7 @@ Subroutines / functions
|
||||
calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: load_ao_integrals_erf
|
||||
@ -395,7 +395,7 @@ Subroutines / functions
|
||||
Read from disk the |AO| erf integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_integrals_ao
|
||||
@ -409,7 +409,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _ao_two_e_ints:
|
||||
|
||||
.. program:: ao_two_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _ao_two_e_ints:
|
||||
|
||||
.. program:: ao_two_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
ao_two_e_ints
|
||||
==================
|
||||
@ -13,7 +13,7 @@ As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function.
|
||||
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
@ -21,34 +21,34 @@ The conventions are:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_ao_two_e_integrals
|
||||
|
||||
|
||||
Read/Write |AO| integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: ao_integrals_threshold
|
||||
|
||||
|
||||
If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
|
||||
|
||||
|
||||
Default: 1.e-15
|
||||
|
||||
|
||||
.. option:: do_direct_integrals
|
||||
|
||||
|
||||
Compute integrals on the fly (very slow, only for debugging)
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_cache
|
||||
|
||||
@ -61,7 +61,7 @@ Providers
|
||||
Cache of AO integrals for fast access
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_cache_max
|
||||
|
||||
@ -75,7 +75,7 @@ Providers
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_cache_min
|
||||
|
||||
@ -89,7 +89,7 @@ Providers
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_map
|
||||
|
||||
@ -102,7 +102,7 @@ Providers
|
||||
AO integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_schwartz
|
||||
|
||||
@ -115,7 +115,7 @@ Providers
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integrals_in_map
|
||||
|
||||
@ -128,7 +128,7 @@ Providers
|
||||
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: gauleg_t2
|
||||
|
||||
@ -142,7 +142,7 @@ Providers
|
||||
t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: gauleg_w
|
||||
|
||||
@ -156,7 +156,7 @@ Providers
|
||||
t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: general_primitive_integral
|
||||
|
||||
@ -171,7 +171,7 @@ Providers
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x1_new
|
||||
|
||||
@ -184,7 +184,7 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x1_pol_mult_a1
|
||||
|
||||
@ -197,7 +197,7 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x1_pol_mult_a2
|
||||
|
||||
@ -210,7 +210,7 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x1_pol_mult_recurs
|
||||
|
||||
@ -223,7 +223,7 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x2_new
|
||||
|
||||
@ -236,7 +236,7 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_x2_pol_mult
|
||||
|
||||
@ -249,11 +249,11 @@ Providers
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_l4
|
||||
@ -267,7 +267,7 @@ Subroutines / functions
|
||||
Computes the product of l values of i,j,k,and l
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral
|
||||
@ -281,7 +281,7 @@ Subroutines / functions
|
||||
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral_schwartz_accel
|
||||
@ -295,7 +295,7 @@ Subroutines / functions
|
||||
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_in_map_collector
|
||||
@ -309,7 +309,7 @@ Subroutines / functions
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_in_map_slave
|
||||
@ -323,7 +323,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_in_map_slave_inproc
|
||||
@ -337,7 +337,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_in_map_slave_tcp
|
||||
@ -351,7 +351,7 @@ Subroutines / functions
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: clear_ao_map
|
||||
@ -365,7 +365,7 @@ Subroutines / functions
|
||||
Frees the memory of the AO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: compute_ao_integrals_jl
|
||||
@ -379,7 +379,7 @@ Subroutines / functions
|
||||
Parallel client for AO integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: compute_ao_two_e_integrals
|
||||
@ -393,7 +393,7 @@ Subroutines / functions
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dump_ao_integrals
|
||||
@ -407,7 +407,7 @@ Subroutines / functions
|
||||
Save to disk the |AO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: eri
|
||||
@ -421,7 +421,7 @@ Subroutines / functions
|
||||
ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: gauleg
|
||||
@ -435,7 +435,7 @@ Subroutines / functions
|
||||
Gauss-Legendre
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_map_size
|
||||
@ -449,7 +449,7 @@ Subroutines / functions
|
||||
Returns the number of elements in the AO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integral
|
||||
@ -463,7 +463,7 @@ Subroutines / functions
|
||||
Gets one AO bi-electronic integral from the AO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals
|
||||
@ -477,7 +477,7 @@ Subroutines / functions
|
||||
Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_non_zero
|
||||
@ -491,7 +491,7 @@ Subroutines / functions
|
||||
Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_polynom_mult_center_x
|
||||
@ -505,7 +505,7 @@ Subroutines / functions
|
||||
subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: i_x1_pol_mult
|
||||
@ -519,7 +519,7 @@ Subroutines / functions
|
||||
recursive function involved in the two-electron integral
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: insert_into_ao_integrals_map
|
||||
@ -533,7 +533,7 @@ Subroutines / functions
|
||||
Create new entry into AO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: integrale_new
|
||||
@ -547,7 +547,7 @@ Subroutines / functions
|
||||
calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: load_ao_integrals
|
||||
@ -561,7 +561,7 @@ Subroutines / functions
|
||||
Read from disk the |AO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: n_pt_sup
|
||||
@ -575,7 +575,7 @@ Subroutines / functions
|
||||
Returns the upper boundary of the degree of the polynomial involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: push_integrals
|
||||
@ -589,7 +589,7 @@ Subroutines / functions
|
||||
Push integrals in the push socket
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: two_e_integrals_index
|
||||
@ -603,7 +603,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: two_e_integrals_index_reverse
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _aux_quantities:
|
||||
|
||||
.. program:: aux_quantities
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _aux_quantities:
|
||||
|
||||
.. program:: aux_quantities
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
aux_quantities
|
||||
==============
|
||||
@ -14,7 +14,7 @@ which are stored in the EZFIO folder in a different place than determinants.
|
||||
This is used in practice to store density matrices which can be obtained from
|
||||
any methods, as long as they are stored in the same MO basis which is used for
|
||||
the calculations. In |RSDFT| calculations, this can be done to perform damping
|
||||
on the density in order to speed up convergence.
|
||||
on the density in order to speed up convergence.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
@ -24,29 +24,29 @@ The main providers of that module are:
|
||||
|
||||
|
||||
Thanks to these providers you can use any density matrix that does not
|
||||
necessary corresponds to that of the current wave function.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
necessary corresponds to that of the current wave function.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: data_energy_var
|
||||
|
||||
|
||||
Variational energy computed with the wave function
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: data_energy_proj
|
||||
|
||||
|
||||
Projected energy computed with the wave function
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_mo
|
||||
|
||||
|
||||
Alpha one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_mo
|
||||
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
|
@ -1,97 +1,97 @@
|
||||
.. _becke_numerical_grid:
|
||||
|
||||
.. program:: becke_numerical_grid
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _becke_numerical_grid:
|
||||
|
||||
.. program:: becke_numerical_grid
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====================
|
||||
becke_numerical_grid
|
||||
====================
|
||||
|
||||
This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
|
||||
This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
|
||||
|
||||
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
|
||||
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
|
||||
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
|
||||
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
|
||||
|
||||
The main keyword for that modue is:
|
||||
|
||||
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
|
||||
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
|
||||
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
|
||||
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
|
||||
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
|
||||
* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
|
||||
* `final_weight_at_r_vector` which are the weights at each grid point
|
||||
|
||||
|
||||
For a simple example of how to use the grid, see :file:`example.irp.f`.
|
||||
For a simple example of how to use the grid, see :file:`example.irp.f`.
|
||||
|
||||
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
|
||||
See next section for explanations and citation policies.
|
||||
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
|
||||
See next section for explanations and citation policies.
|
||||
|
||||
.. code-block:: text
|
||||
|
||||
This subroutine is part of a set of subroutines that generate
|
||||
Lebedev grids [1-6] for integration on a sphere. The original
|
||||
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
||||
Lebedev grids [1-6] for integration on a sphere. The original
|
||||
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
||||
translated into fortran by Dr. Christoph van Wuellen.
|
||||
This subroutine was translated using a C to fortran77 conversion
|
||||
tool written by Dr. Christoph van Wuellen.
|
||||
|
||||
|
||||
Users of this code are asked to include reference [1] in their
|
||||
publications, and in the user- and programmers-manuals
|
||||
publications, and in the user- and programmers-manuals
|
||||
describing their codes.
|
||||
|
||||
|
||||
This code was distributed through CCL (http://www.ccl.net/).
|
||||
|
||||
|
||||
[1] V.I. Lebedev, and D.N. Laikov
|
||||
"A quadrature formula for the sphere of the 131st
|
||||
algebraic order of accuracy"
|
||||
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
|
||||
|
||||
|
||||
[2] V.I. Lebedev
|
||||
"A quadrature formula for the sphere of 59th algebraic
|
||||
order of accuracy"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
||||
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
||||
|
||||
[3] V.I. Lebedev, and A.L. Skorokhodov
|
||||
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
||||
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
||||
|
||||
[4] V.I. Lebedev
|
||||
"Spherical quadrature formulas exact to orders 25-29"
|
||||
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
||||
|
||||
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
||||
|
||||
[5] V.I. Lebedev
|
||||
"Quadratures on a sphere"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 16,
|
||||
1976, pp. 10-24.
|
||||
|
||||
1976, pp. 10-24.
|
||||
|
||||
[6] V.I. Lebedev
|
||||
"Values of the nodes and weights of ninth to seventeenth
|
||||
"Values of the nodes and weights of ninth to seventeenth
|
||||
order Gauss-Markov quadrature formulae invariant under the
|
||||
octahedron group with inversion"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 15,
|
||||
1975, pp. 44-51.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: grid_type_sgn
|
||||
|
||||
|
||||
Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
|
||||
Default: 2
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: alpha_knowles
|
||||
|
||||
@ -104,7 +104,7 @@ Providers
|
||||
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) as a function of the nuclear charge
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points
|
||||
|
||||
@ -118,7 +118,7 @@ Providers
|
||||
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
@ -132,7 +132,7 @@ Providers
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_grid_points
|
||||
|
||||
@ -154,7 +154,7 @@ Providers
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
|
||||
@ -167,7 +167,7 @@ Providers
|
||||
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
@ -189,7 +189,7 @@ Providers
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
@ -202,7 +202,7 @@ Providers
|
||||
x,y,z coordinates of grid points used for integration in 3d space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grid_points_radial
|
||||
|
||||
@ -216,7 +216,7 @@ Providers
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: index_final_points
|
||||
|
||||
@ -238,7 +238,7 @@ Providers
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
|
||||
@ -260,7 +260,7 @@ Providers
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
|
||||
@ -273,7 +273,7 @@ Providers
|
||||
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
@ -286,7 +286,7 @@ Providers
|
||||
Number of points which are non zero
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
|
||||
@ -299,7 +299,7 @@ Providers
|
||||
Number of grid points per atom
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_integration_angular
|
||||
|
||||
@ -317,7 +317,7 @@ Providers
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_radial_grid
|
||||
|
||||
@ -335,7 +335,7 @@ Providers
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
@ -350,7 +350,7 @@ Providers
|
||||
The "n" discrete variable represents the nucleis which in this array is represented by the last dimension and the points are labelled by the other dimensions.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
@ -364,11 +364,11 @@ Providers
|
||||
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: cell_function_becke
|
||||
@ -382,7 +382,7 @@ Subroutines / functions
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) r(1:3) :: x,y,z coordinantes of the current point
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: derivative_knowles_function
|
||||
@ -396,7 +396,7 @@ Subroutines / functions
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: example_becke_numerical_grid
|
||||
@ -410,7 +410,7 @@ Subroutines / functions
|
||||
subroutine that illustrates the main features available in becke_numerical_grid
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: f_function_becke
|
||||
@ -424,7 +424,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: knowles_function
|
||||
@ -438,7 +438,7 @@ Subroutines / functions
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : the Log "m" function ( equation (7) in the paper )
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: step_function_becke
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _bitmask:
|
||||
|
||||
.. program:: bitmask
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _bitmask:
|
||||
|
||||
.. program:: bitmask
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
bitmask module
|
||||
==============
|
||||
@ -31,13 +31,13 @@ transforming a bit string to a list of integers for example.
|
||||
bit_kind = bit_kind_size / 8
|
||||
|
||||
|
||||
For an example of how to use the bitmaks, see the file :file:`example.irp.f`.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
For an example of how to use the bitmaks, see the file :file:`example.irp.f`.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: cas_bitmask
|
||||
|
||||
@ -50,7 +50,7 @@ Providers
|
||||
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: closed_shell_ref_bitmask
|
||||
|
||||
@ -63,7 +63,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_bitmask
|
||||
|
||||
@ -77,7 +77,7 @@ Providers
|
||||
Core + deleted orbitals bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_inact_act_bitmask_4
|
||||
|
||||
@ -90,7 +90,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_inact_virt_bitmask
|
||||
|
||||
@ -104,7 +104,7 @@ Providers
|
||||
Reunion of the inactive and virtual bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: full_ijkl_bitmask
|
||||
|
||||
@ -117,7 +117,7 @@ Providers
|
||||
Bitmask to include all possible MOs
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: full_ijkl_bitmask_4
|
||||
|
||||
@ -130,7 +130,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: generators_bitmask
|
||||
|
||||
@ -159,7 +159,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: generators_bitmask_restart
|
||||
|
||||
@ -188,7 +188,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_bitmask
|
||||
|
||||
@ -201,7 +201,7 @@ Providers
|
||||
Hartree Fock bit mask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_bitmask_gen
|
||||
|
||||
@ -214,7 +214,7 @@ Providers
|
||||
Current bitmask for the generators
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inact_bitmask
|
||||
|
||||
@ -230,7 +230,7 @@ Providers
|
||||
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inact_virt_bitmask
|
||||
|
||||
@ -244,7 +244,7 @@ Providers
|
||||
Reunion of the inactive and virtual bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: index_holes_bitmask
|
||||
|
||||
@ -257,7 +257,7 @@ Providers
|
||||
Index of the holes in the generators_bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: index_particl_bitmask
|
||||
|
||||
@ -270,7 +270,7 @@ Providers
|
||||
Index of the holes in the generators_bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_act
|
||||
|
||||
@ -286,7 +286,7 @@ Providers
|
||||
list_act_reverse : reverse list of active orbitals list_act_reverse(i) = 0 ::> not an active list_act_reverse(i) = k ::> IS the kth active orbital
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_act_reverse
|
||||
|
||||
@ -302,7 +302,7 @@ Providers
|
||||
list_act_reverse : reverse list of active orbitals list_act_reverse(i) = 0 ::> not an active list_act_reverse(i) = k ::> IS the kth active orbital
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core
|
||||
|
||||
@ -316,7 +316,7 @@ Providers
|
||||
List of the core orbitals that are never excited in post CAS method
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core_inact
|
||||
|
||||
@ -330,7 +330,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core_inact_act
|
||||
|
||||
@ -344,7 +344,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core_inact_act_reverse
|
||||
|
||||
@ -358,7 +358,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core_inact_reverse
|
||||
|
||||
@ -372,7 +372,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_core_reverse
|
||||
|
||||
@ -386,7 +386,7 @@ Providers
|
||||
List of the core orbitals that are never excited in post CAS method
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_inact
|
||||
|
||||
@ -402,7 +402,7 @@ Providers
|
||||
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_inact_reverse
|
||||
|
||||
@ -418,7 +418,7 @@ Providers
|
||||
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_virt
|
||||
|
||||
@ -434,7 +434,7 @@ Providers
|
||||
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_virt_reverse
|
||||
|
||||
@ -450,7 +450,7 @@ Providers
|
||||
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mpi_bit_kind
|
||||
|
||||
@ -463,7 +463,7 @@ Providers
|
||||
MPI bit kind type
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_act_orb
|
||||
|
||||
@ -476,7 +476,7 @@ Providers
|
||||
number of active orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_cas_bitmask
|
||||
|
||||
@ -489,7 +489,7 @@ Providers
|
||||
Number of bitmasks for CAS
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_core_inact_act_orb
|
||||
|
||||
@ -503,7 +503,7 @@ Providers
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_core_inact_orb
|
||||
|
||||
@ -516,7 +516,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_core_orb
|
||||
|
||||
@ -530,7 +530,7 @@ Providers
|
||||
Core + deleted orbitals bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_core_orb_allocate
|
||||
|
||||
@ -543,7 +543,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_generators_bitmask
|
||||
|
||||
@ -556,7 +556,7 @@ Providers
|
||||
Number of bitmasks for generators
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_generators_bitmask_restart
|
||||
|
||||
@ -569,7 +569,7 @@ Providers
|
||||
Number of bitmasks for generators
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_inact_orb
|
||||
|
||||
@ -585,7 +585,7 @@ Providers
|
||||
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_inact_orb_allocate
|
||||
|
||||
@ -598,7 +598,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_int
|
||||
|
||||
@ -611,7 +611,7 @@ Providers
|
||||
Number of 64-bit integers needed to represent determinants as binary strings
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_virt_orb
|
||||
|
||||
@ -627,7 +627,7 @@ Providers
|
||||
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_virt_orb_allocate
|
||||
|
||||
@ -640,7 +640,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ref_bitmask
|
||||
|
||||
@ -653,7 +653,7 @@ Providers
|
||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: reunion_of_bitmask
|
||||
|
||||
@ -666,7 +666,7 @@ Providers
|
||||
Reunion of the inactive, active and virtual bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: reunion_of_cas_inact_bitmask
|
||||
|
||||
@ -679,7 +679,7 @@ Providers
|
||||
Reunion of the inactive, active and virtual bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: reunion_of_core_inact_act_bitmask
|
||||
|
||||
@ -693,7 +693,7 @@ Providers
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: reunion_of_core_inact_bitmask
|
||||
|
||||
@ -706,7 +706,7 @@ Providers
|
||||
Reunion of the core and inactive and virtual bitmasks
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: unpaired_alpha_electrons
|
||||
|
||||
@ -719,7 +719,7 @@ Providers
|
||||
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: virt_bitmask
|
||||
|
||||
@ -735,7 +735,7 @@ Providers
|
||||
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: virt_bitmask_4
|
||||
|
||||
@ -748,11 +748,11 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: bitstring_to_hexa
|
||||
@ -766,7 +766,7 @@ Subroutines / functions
|
||||
Transform a bit string to a string in hexadecimal format for printing
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: bitstring_to_list
|
||||
@ -780,7 +780,7 @@ Subroutines / functions
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: bitstring_to_str
|
||||
@ -794,7 +794,7 @@ Subroutines / functions
|
||||
Transform a bit string to a string for printing
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_bit_kind
|
||||
@ -808,7 +808,7 @@ Subroutines / functions
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: clear_bit_to_integer
|
||||
@ -822,7 +822,7 @@ Subroutines / functions
|
||||
set to 0 the bit number i_physical in the bitstring key
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: debug_det
|
||||
@ -836,7 +836,7 @@ Subroutines / functions
|
||||
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: debug_spindet
|
||||
@ -850,7 +850,7 @@ Subroutines / functions
|
||||
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: example_bitmask
|
||||
@ -864,7 +864,7 @@ Subroutines / functions
|
||||
subroutine that illustrates the main features available in bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: initialize_bitmask_to_restart_ones
|
||||
@ -878,7 +878,7 @@ Subroutines / functions
|
||||
Initialization of the generators_bitmask to the restart bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_1h
|
||||
@ -892,7 +892,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_1h1p
|
||||
@ -906,7 +906,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_1h2p
|
||||
@ -920,7 +920,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_1p
|
||||
@ -934,7 +934,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_2h
|
||||
@ -948,7 +948,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_2h1p
|
||||
@ -962,7 +962,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_2p
|
||||
@ -976,7 +976,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_a_two_holes_two_particles
|
||||
@ -990,7 +990,7 @@ Subroutines / functions
|
||||
logical function that returns True if the determinant 'key_in' belongs to the 2h-2p excitation class of the DDCI space this is calculated using the CAS_bitmask that defines the active orbital space, the inact_bitmasl that defines the inactive oribital space and the virt_bitmask that defines the virtual orbital space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_i_in_virtual
|
||||
@ -1004,7 +1004,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_the_hole_in_det
|
||||
@ -1018,7 +1018,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: is_the_particl_in_det
|
||||
@ -1032,7 +1032,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: list_to_bitstring
|
||||
@ -1046,7 +1046,7 @@ Subroutines / functions
|
||||
Returns the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: modify_bitmasks_for_hole
|
||||
@ -1060,7 +1060,7 @@ Subroutines / functions
|
||||
modify the generators_bitmask in order that one can only excite the electrons occupying i_hole
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: modify_bitmasks_for_hole_in_out
|
||||
@ -1074,7 +1074,7 @@ Subroutines / functions
|
||||
modify the generators_bitmask in order that one can only excite the electrons occupying i_hole
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: modify_bitmasks_for_particl
|
||||
@ -1088,7 +1088,7 @@ Subroutines / functions
|
||||
modify the generators_bitmask in order that one can only excite the electrons to the orbital i_part
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: number_of_holes
|
||||
@ -1102,7 +1102,7 @@ Subroutines / functions
|
||||
Function that returns the number of holes in the inact space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: number_of_holes_verbose
|
||||
@ -1116,7 +1116,7 @@ Subroutines / functions
|
||||
function that returns the number of holes in the inact space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: number_of_particles
|
||||
@ -1130,7 +1130,7 @@ Subroutines / functions
|
||||
function that returns the number of particles in the virtual space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: number_of_particles_verbose
|
||||
@ -1144,7 +1144,7 @@ Subroutines / functions
|
||||
function that returns the number of particles in the inact space
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_det
|
||||
@ -1158,7 +1158,7 @@ Subroutines / functions
|
||||
Subroutine to print the content of a determinant using the '+-' notation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_generators_bitmasks_holes
|
||||
@ -1172,7 +1172,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_generators_bitmasks_holes_for_one_generator
|
||||
@ -1186,7 +1186,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_generators_bitmasks_particles
|
||||
@ -1200,7 +1200,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_generators_bitmasks_particles_for_one_generator
|
||||
@ -1214,7 +1214,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_spindet
|
||||
@ -1228,7 +1228,7 @@ Subroutines / functions
|
||||
Subroutine to print the content of a determinant using the '+-' notation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: set_bit_to_integer
|
||||
@ -1242,7 +1242,7 @@ Subroutines / functions
|
||||
set to 1 the bit number i_physical in the bitstring key
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: set_bitmask_hole_as_input
|
||||
@ -1256,7 +1256,7 @@ Subroutines / functions
|
||||
set the generators_bitmask for the holes as the input_bimask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: set_bitmask_particl_as_input
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _cipsi:
|
||||
|
||||
.. program:: cipsi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _cipsi:
|
||||
|
||||
.. program:: cipsi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=====
|
||||
cipsi
|
||||
=====
|
||||
@ -76,17 +76,17 @@ When the deterministic algorithm is chosen (:option:`perturbation do_pt2`
|
||||
is set to |false|), :math:`Psi_G` is a truncation of |Psi| using
|
||||
:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation
|
||||
of |Psi| using :option:`determinants threshold_selectors`, and re-weighted
|
||||
by :math:`1/\langle \Psi_s | \Psi_s \rangle`.
|
||||
by :math:`1/\langle \Psi_s | \Psi_s \rangle`.
|
||||
|
||||
At every iteration, while computing the |PT2|, the variance of the wave
|
||||
function is also computed:
|
||||
|
||||
.. math::
|
||||
.. math::
|
||||
|
||||
\sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle -
|
||||
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
|
||||
& = \sum_{i \in \text{FCI}}
|
||||
\langle \Psi | \hat{H} | i \rangle
|
||||
\langle \Psi | \hat{H} | i \rangle
|
||||
\langle i | \hat{H} | \Psi \rangle -
|
||||
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
|
||||
& = \sum_{ \alpha }
|
||||
@ -101,7 +101,7 @@ a selection method by minimization of the energy.
|
||||
|
||||
If :option:`perturbation do_pt2` is set to |false|, then the stochastic
|
||||
|PT2| is not computed, and an approximate value is obtained from the |CIPSI|
|
||||
selection. The calculation is faster, but the extrapolated |FCI| value is
|
||||
selection. The calculation is faster, but the extrapolated |FCI| value is
|
||||
less accurate. This way of running the code should be used when the only
|
||||
goal is to generate a wave function, as for using |CIPSI| wave functions as
|
||||
trial wave functions of |QMC| calculations for example.
|
||||
@ -132,12 +132,12 @@ The extrapolations are given considering the 2 last points, the 3 last points, .
|
||||
the 7 last points. The extrapolated value should be chosen such that the extrpolated
|
||||
value is stable with the number of points.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: initialize_pt2_e0_denominator
|
||||
|
||||
@ -150,7 +150,7 @@ Providers
|
||||
If true, initialize pt2_E0_denominator
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_collector
|
||||
|
||||
@ -164,7 +164,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_cw
|
||||
|
||||
@ -181,7 +181,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_e0_denominator
|
||||
|
||||
@ -194,7 +194,7 @@ Providers
|
||||
E0 in the denominator of the PT2
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_f
|
||||
|
||||
@ -208,7 +208,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_j
|
||||
|
||||
@ -222,7 +222,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_mindetinfirstteeth
|
||||
|
||||
@ -236,7 +236,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_n_0
|
||||
|
||||
@ -253,7 +253,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_n_tasks
|
||||
|
||||
@ -266,7 +266,7 @@ Providers
|
||||
Number of parallel tasks for the Monte Carlo
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_n_tasks_max
|
||||
|
||||
@ -280,7 +280,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_n_teeth
|
||||
|
||||
@ -294,7 +294,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_r
|
||||
|
||||
@ -308,7 +308,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_stoch_istate
|
||||
|
||||
@ -321,7 +321,7 @@ Providers
|
||||
State for stochatsic PT2
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_u
|
||||
|
||||
@ -334,7 +334,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_u_0
|
||||
|
||||
@ -351,7 +351,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_w
|
||||
|
||||
@ -368,7 +368,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_w_t
|
||||
|
||||
@ -385,7 +385,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_weight
|
||||
|
||||
@ -395,14 +395,14 @@ Providers
|
||||
|
||||
File: :file:`selection.irp.f`
|
||||
|
||||
Weights in the state-average calculation of the density matrix
|
||||
Weights used in the selection criterion
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_to_selection_buffer
|
||||
@ -416,7 +416,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: bitstring_to_list_in_selection
|
||||
@ -430,7 +430,7 @@ Subroutines / functions
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: create_selection_buffer
|
||||
@ -444,7 +444,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: delete_selection_buffer
|
||||
@ -458,7 +458,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: fill_buffer_double
|
||||
@ -472,7 +472,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_d0
|
||||
@ -486,7 +486,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_d1
|
||||
@ -500,7 +500,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_d2
|
||||
@ -514,7 +514,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mask_phase
|
||||
@ -528,7 +528,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_phase_bi
|
||||
@ -542,7 +542,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: make_selection_buffer_s2
|
||||
@ -556,7 +556,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: merge_selection_buffers
|
||||
@ -570,7 +570,7 @@ Subroutines / functions
|
||||
Merges the selection buffers b1 and b2 into b2
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: past_d1
|
||||
@ -584,7 +584,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: past_d2
|
||||
@ -598,7 +598,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: provide_everything
|
||||
@ -612,7 +612,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_find_sample
|
||||
@ -626,7 +626,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_find_sample_lr
|
||||
@ -640,7 +640,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_slave_inproc
|
||||
@ -654,7 +654,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pull_pt2_results
|
||||
@ -668,7 +668,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pull_selection_results
|
||||
@ -682,7 +682,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: push_pt2_results
|
||||
@ -696,7 +696,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: push_selection_results
|
||||
@ -710,7 +710,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: remove_duplicates_in_selection_buffer
|
||||
@ -724,7 +724,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_cipsi
|
||||
@ -738,7 +738,7 @@ Subroutines / functions
|
||||
Selected Full Configuration Interaction with deterministic selection and stochastic PT2.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_pt2_slave
|
||||
@ -752,7 +752,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_selection_slave
|
||||
@ -766,7 +766,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_slave_cipsi
|
||||
@ -780,7 +780,7 @@ Subroutines / functions
|
||||
Helper program for distributed parallelism
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_slave_main
|
||||
@ -794,7 +794,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_stochastic_cipsi
|
||||
@ -808,7 +808,7 @@ Subroutines / functions
|
||||
Selected Full Configuration Interaction with Stochastic selection and PT2.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: select_connected
|
||||
@ -822,7 +822,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: select_singles_and_doubles
|
||||
@ -836,7 +836,7 @@ Subroutines / functions
|
||||
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: selection_collector
|
||||
@ -850,7 +850,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: selection_slave_inproc
|
||||
@ -864,7 +864,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: sort_selection_buffer
|
||||
@ -878,7 +878,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: splash_pq
|
||||
@ -892,7 +892,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: spot_isinwf
|
||||
@ -906,7 +906,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: testteethbuilding
|
||||
@ -920,7 +920,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_pt2
|
||||
@ -934,7 +934,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_selection
|
||||
|
@ -1,24 +1,24 @@
|
||||
.. _cis:
|
||||
|
||||
.. program:: cis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _cis:
|
||||
|
||||
.. program:: cis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
cis
|
||||
===
|
||||
|
||||
This module contains a CIS program.
|
||||
This module contains a CIS program.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
|
||||
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
|
||||
This program can be very useful to :
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
@ -44,63 +44,26 @@ This module have been built by setting the following rules:
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Variational |CIS| energy
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: cis
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine cis
|
||||
|
||||
File: :file:`cis.irp.f`
|
||||
|
||||
Configuration Interaction with Single excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
|
||||
and performs all single excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix. (see :option:`determinants n_states`)
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
* GROUND STATE CALCULATION: to be sure to have the lowest scf solution, perform an :c:func:`scf` (see the :ref:`hartree_fock` module), then a :c:func:`cis`, save the natural orbitals (see :c:func:`save_natorb`) and reperform an :c:func:`scf` optimization from this MO guess
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single-excitations. Therefore, running a :c:func:`cis` will save the "n_states" lowest states within the CIS space in the EZFIO folder, which can afterward be used as guess wave functions for a further multi-state fci calculation if you specify "read_wf" = True before running the fci executable (see :option:`determinants read_wf`). Also, if you specify "s2_eig" = True, the cis will only retain states having the good value :math:`S^2` value (see :option:`determinants s2_eig` and :option:`determinants expected_s2`). If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Note: if you would like to discard some orbitals, use :ref:`qp_set_mo_class` to specify:
|
||||
|
||||
* "core" orbitals which will be always doubly occupied
|
||||
|
||||
* "act" orbitals where an electron can be either excited from or to
|
||||
|
||||
* "del" orbitals which will be never occupied
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cis`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis
|
||||
@ -114,7 +77,7 @@ Subroutines / functions
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexc
|
||||
@ -128,7 +91,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcorg
|
||||
@ -142,7 +105,7 @@ Subroutines / functions
|
||||
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcp
|
||||
@ -156,7 +119,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_monoexc
|
||||
|
@ -1,24 +1,24 @@
|
||||
.. _cisd:
|
||||
|
||||
.. program:: cisd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _cisd:
|
||||
|
||||
.. program:: cisd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====
|
||||
cisd
|
||||
====
|
||||
|
||||
This module contains a CI of single and double excitations.
|
||||
This module contains a CI of single and double excitations.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
|
||||
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
|
||||
This program can be very useful to :
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
@ -42,61 +42,26 @@ This module have been built by setting the following rules:
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Variational |CISD| energy
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: cisd
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine cisd
|
||||
|
||||
File: :file:`cisd.irp.f`
|
||||
|
||||
Configuration Interaction with Single and Double excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
|
||||
and performs all single and double excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix (see :option:`determinants n_states`).
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
* GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf solution, do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural orbitals as a guess for the :c:func:`scf`.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single- or double-excitations. Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within the CISD space in the EZFIO folder, which can afterward be used as guess wave functions for a further multi-state fci calculation if you specify "read_wf" = True before running the fci executable (see :option:`determinants read_wf`). Also, if you specify "s2_eig" = True, the cisd will only retain states having the good value :math:`S^2` value (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Note: if you would like to discard some orbitals, use :ref:`qp_set_mo_class` to specify:
|
||||
|
||||
* "core" orbitals which will be always doubly occupied
|
||||
|
||||
* "act" orbitals where an electron can be either excited from or to
|
||||
|
||||
* "del" orbitals which will be never occupied
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cisd`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd
|
||||
@ -110,7 +75,7 @@ Subroutines / functions
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexc
|
||||
@ -124,7 +89,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcorg
|
||||
@ -138,7 +103,7 @@ Subroutines / functions
|
||||
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcp
|
||||
@ -152,7 +117,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_monoexc
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _davidson:
|
||||
|
||||
.. program:: davidson
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _davidson:
|
||||
|
||||
.. program:: davidson
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
davidson
|
||||
========
|
||||
@ -16,60 +16,60 @@ the :ref:`davidson` module should be used, and it has a default zero dressing ve
|
||||
|
||||
The important providers for that module are:
|
||||
|
||||
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
|
||||
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
|
||||
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: threshold_davidson
|
||||
|
||||
|
||||
Thresholds of Davidson's algorithm
|
||||
|
||||
|
||||
Default: 1.e-10
|
||||
|
||||
|
||||
.. option:: n_states_diag
|
||||
|
||||
|
||||
Number of states to consider during the Davdison diagonalization
|
||||
|
||||
|
||||
Default: 4
|
||||
|
||||
|
||||
.. option:: davidson_sze_max
|
||||
|
||||
|
||||
Number of micro-iterations before re-contracting
|
||||
|
||||
|
||||
Default: 8
|
||||
|
||||
|
||||
.. option:: state_following
|
||||
|
||||
|
||||
If |true|, the states are re-ordered to match the input states
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
.. option:: disk_based_davidson
|
||||
|
||||
|
||||
If |true|, disk space is used to store the vectors
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
.. option:: distributed_davidson
|
||||
|
||||
|
||||
If |true|, use the distributed algorithm
|
||||
|
||||
|
||||
Default: True
|
||||
|
||||
|
||||
.. option:: only_expected_s2
|
||||
|
||||
|
||||
If |true|, use filter out all vectors with bad |S^2| values
|
||||
|
||||
|
||||
Default: True
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ci_eigenvectors
|
||||
|
||||
@ -84,7 +84,7 @@ Providers
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ci_eigenvectors_s2
|
||||
|
||||
@ -99,7 +99,7 @@ Providers
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ci_electronic_energy
|
||||
|
||||
@ -114,7 +114,7 @@ Providers
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ci_energy
|
||||
|
||||
@ -127,7 +127,7 @@ Providers
|
||||
:c:data:`n_states` lowest eigenvalues of the |CI| matrix
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: davidson_criterion
|
||||
|
||||
@ -140,7 +140,7 @@ Providers
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: dressed_column_idx
|
||||
|
||||
@ -153,7 +153,7 @@ Providers
|
||||
Index of the dressed columns
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_states_diag
|
||||
|
||||
@ -166,7 +166,7 @@ Providers
|
||||
Number of states to consider during the Davdison diagonalization
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nthreads_davidson
|
||||
|
||||
@ -179,7 +179,7 @@ Providers
|
||||
Number of threads for Davidson
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_energy
|
||||
|
||||
@ -192,7 +192,7 @@ Providers
|
||||
Electronic energy of the current wave function
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_energy_two_e
|
||||
|
||||
@ -205,7 +205,7 @@ Providers
|
||||
Energy of the current wave function
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_energy_with_nucl_rep
|
||||
|
||||
@ -218,11 +218,11 @@ Providers
|
||||
Energy of the wave function with the nuclear repulsion energy.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_collector
|
||||
@ -236,7 +236,7 @@ Subroutines / functions
|
||||
Routine collecting the results of the workers in Davidson's algorithm.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_converged
|
||||
@ -250,7 +250,7 @@ Subroutines / functions
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_diag_hjj_sjj
|
||||
@ -282,7 +282,7 @@ Subroutines / functions
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_diag_hs2
|
||||
@ -308,7 +308,7 @@ Subroutines / functions
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_pull_results
|
||||
@ -322,7 +322,7 @@ Subroutines / functions
|
||||
Pull the results of :math:`H|U \rangle` on the master.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_push_results
|
||||
@ -336,7 +336,7 @@ Subroutines / functions
|
||||
Push the results of :math:`H|U \rangle` from a worker to the master.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_run_slave
|
||||
@ -350,7 +350,7 @@ Subroutines / functions
|
||||
Slave routine for Davidson's diagonalization.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_slave_inproc
|
||||
@ -364,7 +364,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_slave_tcp
|
||||
@ -378,7 +378,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: davidson_slave_work
|
||||
@ -392,7 +392,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: diagonalize_ci
|
||||
@ -406,7 +406,7 @@ Subroutines / functions
|
||||
Replace the coefficients of the |CI| states by the coefficients of the eigenstates of the |CI| matrix.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp
|
||||
@ -424,7 +424,7 @@ Subroutines / functions
|
||||
istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work
|
||||
@ -440,7 +440,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work_1
|
||||
@ -456,7 +456,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work_2
|
||||
@ -472,7 +472,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work_3
|
||||
@ -488,7 +488,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work_4
|
||||
@ -504,7 +504,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp_work_n_int
|
||||
@ -520,7 +520,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_zmq
|
||||
@ -540,7 +540,7 @@ Subroutines / functions
|
||||
S2_jj : array of :math:`\langle j|S^2|j \rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp
|
||||
@ -558,7 +558,7 @@ Subroutines / functions
|
||||
istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work
|
||||
@ -574,7 +574,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1
|
||||
@ -590,7 +590,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2
|
||||
@ -606,7 +606,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3
|
||||
@ -622,7 +622,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4
|
||||
@ -638,7 +638,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int
|
||||
@ -654,7 +654,7 @@ Subroutines / functions
|
||||
Default should be 1,N_det,0,1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: u_0_h_u_0
|
||||
@ -672,7 +672,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: u_0_h_u_0_two_e
|
||||
@ -690,7 +690,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_n_states_diag
|
||||
@ -704,7 +704,7 @@ Subroutines / functions
|
||||
Get N_states_diag from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_states_diag
|
||||
|
@ -1,13 +1,13 @@
|
||||
.. _davidson_dressed:
|
||||
|
||||
.. program:: davidson_dressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _davidson_dressed:
|
||||
|
||||
.. program:: davidson_dressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
================
|
||||
davidson_dressed
|
||||
================
|
||||
|
||||
Davidson with single-column dressing.
|
||||
|
||||
|
||||
|
||||
|
@ -1,21 +1,21 @@
|
||||
.. _davidson_undressed:
|
||||
|
||||
.. program:: davidson_undressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _davidson_undressed:
|
||||
|
||||
.. program:: davidson_undressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
davidson_undressed
|
||||
==================
|
||||
|
||||
Module for main files Davidson's algorithm with no dressing.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: dressing_column_h
|
||||
|
||||
@ -29,7 +29,7 @@ Providers
|
||||
Null dressing vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: dressing_column_s
|
||||
|
||||
|
@ -1,43 +1,43 @@
|
||||
.. _density_for_dft:
|
||||
|
||||
.. program:: density_for_dft
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _density_for_dft:
|
||||
|
||||
.. program:: density_for_dft
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
density_for_dft
|
||||
===============
|
||||
|
||||
|
||||
This module defines the *provider* of the density used for the DFT related calculations.
|
||||
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
|
||||
The density can be:
|
||||
This module defines the *provider* of the density used for the DFT related calculations.
|
||||
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
|
||||
The density can be:
|
||||
|
||||
* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
|
||||
* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: density_for_dft
|
||||
|
||||
|
||||
Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
|
||||
|
||||
|
||||
Default: WFT
|
||||
|
||||
|
||||
.. option:: damping_for_rs_dft
|
||||
|
||||
|
||||
damping factor for the density used in RSFT.
|
||||
|
||||
|
||||
Default: 0.5
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: one_body_dm_mo_alpha_one_det
|
||||
|
||||
@ -51,7 +51,7 @@ Providers
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_body_dm_mo_beta_one_det
|
||||
|
||||
@ -65,7 +65,7 @@ Providers
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_ao_for_dft
|
||||
|
||||
@ -79,7 +79,7 @@ Providers
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_average_mo_for_dft
|
||||
|
||||
@ -92,7 +92,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_ao_for_dft
|
||||
|
||||
@ -106,7 +106,7 @@ Providers
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||
|
||||
@ -119,7 +119,7 @@ Providers
|
||||
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||
|
||||
@ -132,7 +132,7 @@ Providers
|
||||
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_for_dft
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -1,9 +1,9 @@
|
||||
.. _dft_keywords:
|
||||
|
||||
.. program:: dft_keywords
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _dft_keywords:
|
||||
|
||||
.. program:: dft_keywords
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
dft_keywords
|
||||
============
|
||||
@ -14,37 +14,37 @@ This module contains the main keywords related to a DFT calculation or RS-DFT ca
|
||||
* :option:`dft_keywords correlation_functional`
|
||||
* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program
|
||||
|
||||
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
|
||||
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
|
||||
|
||||
The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: exchange_functional
|
||||
|
||||
|
||||
name of the exchange functional
|
||||
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
|
||||
.. option:: correlation_functional
|
||||
|
||||
|
||||
name of the correlation functional
|
||||
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
|
||||
.. option:: HF_exchange
|
||||
|
||||
|
||||
Percentage of HF exchange in the DFT model
|
||||
|
||||
|
||||
Default: 0.
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: dft_type
|
||||
|
||||
|
@ -1,16 +1,16 @@
|
||||
.. _dft_utils_in_r:
|
||||
|
||||
.. program:: dft_utils_in_r
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _dft_utils_in_r:
|
||||
|
||||
.. program:: dft_utils_in_r
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
dft_utils_in_r
|
||||
==============
|
||||
|
||||
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
|
||||
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
|
||||
|
||||
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
|
||||
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
|
||||
|
||||
The main providers for this module are:
|
||||
|
||||
@ -18,12 +18,12 @@ The main providers for this module are:
|
||||
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
||||
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array
|
||||
|
||||
@ -42,7 +42,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp
|
||||
|
||||
@ -61,7 +61,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp_xyz
|
||||
|
||||
@ -80,7 +80,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array
|
||||
|
||||
@ -96,7 +96,7 @@ Providers
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_transp
|
||||
|
||||
@ -112,7 +112,7 @@ Providers
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array
|
||||
|
||||
@ -130,7 +130,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array_transp
|
||||
|
||||
@ -148,7 +148,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_grad_in_r_array
|
||||
|
||||
@ -165,7 +165,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array
|
||||
|
||||
@ -181,7 +181,7 @@ Providers
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array_transp
|
||||
|
||||
@ -197,7 +197,7 @@ Providers
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_lapl_in_r_array
|
||||
|
||||
@ -214,7 +214,7 @@ Providers
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_at_r
|
||||
|
||||
@ -228,7 +228,7 @@ Providers
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_in_r
|
||||
|
||||
@ -242,7 +242,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_alpha_in_r
|
||||
|
||||
@ -258,7 +258,7 @@ Providers
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_beta_in_r
|
||||
|
||||
@ -274,7 +274,7 @@ Providers
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_at_r
|
||||
|
||||
@ -288,7 +288,7 @@ Providers
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_in_r
|
||||
|
||||
@ -302,7 +302,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||
|
||||
@ -318,7 +318,7 @@ Providers
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_beta_at_r
|
||||
|
||||
@ -334,11 +334,11 @@ Providers
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r
|
||||
@ -352,7 +352,7 @@ Subroutines / functions
|
||||
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : dm_a = alpha density evaluated at r : dm_b = beta density evaluated at r : aos_array(i) = ao(i) evaluated at r : grad_dm_a(1) = X gradient of the alpha density evaluated in r : grad_dm_a(1) = X gradient of the beta density evaluated in r : grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r
|
||||
@ -366,7 +366,7 @@ Subroutines / functions
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z output : dm_a = alpha density evaluated at r output : dm_b = beta density evaluated at r output : aos_array(i) = ao(i) evaluated at r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_at_r
|
||||
|
@ -1,15 +1,15 @@
|
||||
.. _dft_utils_one_e:
|
||||
|
||||
.. program:: dft_utils_one_e
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _dft_utils_one_e:
|
||||
|
||||
.. program:: dft_utils_one_e
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
dft_utils_one_e
|
||||
===============
|
||||
|
||||
This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations.
|
||||
Therefore, it contains most of the properties which depends on the one-body density and density matrix.
|
||||
This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations.
|
||||
Therefore, it contains most of the properties which depends on the one-body density and density matrix.
|
||||
|
||||
The most important files and variables are:
|
||||
|
||||
@ -17,10 +17,10 @@ The most important files and variables are:
|
||||
* The general *providers* for the x/c potentials in :file:`pot_general.irp.f`
|
||||
* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f`
|
||||
|
||||
These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`.
|
||||
It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).
|
||||
These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`.
|
||||
It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).
|
||||
|
||||
Some other interesting quantities:
|
||||
Some other interesting quantities:
|
||||
|
||||
* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f`
|
||||
* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f`
|
||||
@ -28,12 +28,44 @@ Some other interesting quantities:
|
||||
* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_effective_one_e_potential
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
|
||||
|
||||
File: :file:`effective_pot.irp.f`
|
||||
|
||||
ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle`
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_effective_one_e_potential_without_kin
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
|
||||
|
||||
File: :file:`effective_pot.irp.f`
|
||||
|
||||
ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dsr_vc_alpha_pbe_w
|
||||
|
||||
@ -57,7 +89,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dsr_vc_beta_pbe_w
|
||||
|
||||
@ -81,7 +113,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dsr_vx_alpha_pbe_w
|
||||
|
||||
@ -105,7 +137,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dsr_vx_beta_pbe_w
|
||||
|
||||
@ -129,7 +161,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dvc_alpha_pbe_w
|
||||
|
||||
@ -153,7 +185,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dvc_beta_pbe_w
|
||||
|
||||
@ -177,7 +209,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dvx_alpha_pbe_w
|
||||
|
||||
@ -201,7 +233,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_dvx_beta_pbe_w
|
||||
|
||||
@ -225,7 +257,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vc_alpha_lda_w
|
||||
|
||||
@ -241,7 +273,7 @@ Providers
|
||||
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vc_alpha_pbe_w
|
||||
|
||||
@ -265,7 +297,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vc_beta_lda_w
|
||||
|
||||
@ -281,7 +313,7 @@ Providers
|
||||
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vc_beta_pbe_w
|
||||
|
||||
@ -305,7 +337,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vx_alpha_lda_w
|
||||
|
||||
@ -321,7 +353,7 @@ Providers
|
||||
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vx_alpha_pbe_w
|
||||
|
||||
@ -345,7 +377,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vx_beta_lda_w
|
||||
|
||||
@ -361,7 +393,7 @@ Providers
|
||||
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_sr_vx_beta_pbe_w
|
||||
|
||||
@ -385,7 +417,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vc_alpha_lda_w
|
||||
|
||||
@ -401,7 +433,7 @@ Providers
|
||||
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vc_alpha_pbe_w
|
||||
|
||||
@ -425,7 +457,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vc_beta_lda_w
|
||||
|
||||
@ -441,7 +473,7 @@ Providers
|
||||
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vc_beta_pbe_w
|
||||
|
||||
@ -465,7 +497,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vx_alpha_lda_w
|
||||
|
||||
@ -481,7 +513,7 @@ Providers
|
||||
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vx_alpha_pbe_w
|
||||
|
||||
@ -505,7 +537,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vx_beta_lda_w
|
||||
|
||||
@ -521,7 +553,7 @@ Providers
|
||||
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_vx_beta_pbe_w
|
||||
|
||||
@ -545,7 +577,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: effective_one_e_potential
|
||||
|
||||
@ -563,7 +595,7 @@ Providers
|
||||
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: effective_one_e_potential_without_kin
|
||||
|
||||
@ -581,7 +613,7 @@ Providers
|
||||
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_c
|
||||
|
||||
@ -595,7 +627,7 @@ Providers
|
||||
correlation and exchange energies general providers.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_c_lda
|
||||
|
||||
@ -609,7 +641,7 @@ Providers
|
||||
exchange/correlation energy with the short range LDA functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_c_pbe
|
||||
|
||||
@ -623,7 +655,7 @@ Providers
|
||||
exchange/correlation energy with the short range PBE functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_sr_c_lda
|
||||
|
||||
@ -637,7 +669,7 @@ Providers
|
||||
exchange/correlation energy with the short range LDA functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_sr_c_pbe
|
||||
|
||||
@ -651,7 +683,7 @@ Providers
|
||||
exchange/correlation energy with the short range PBE functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_sr_x_lda
|
||||
|
||||
@ -665,7 +697,7 @@ Providers
|
||||
exchange/correlation energy with the short range LDA functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_sr_x_pbe
|
||||
|
||||
@ -679,7 +711,7 @@ Providers
|
||||
exchange/correlation energy with the short range PBE functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_x
|
||||
|
||||
@ -693,7 +725,7 @@ Providers
|
||||
correlation and exchange energies general providers.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_x_lda
|
||||
|
||||
@ -707,7 +739,7 @@ Providers
|
||||
exchange/correlation energy with the short range LDA functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: energy_x_pbe
|
||||
|
||||
@ -721,7 +753,7 @@ Providers
|
||||
exchange/correlation energy with the short range PBE functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: gga_sr_type_functionals
|
||||
|
||||
@ -736,7 +768,7 @@ Providers
|
||||
routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: gga_type_functionals
|
||||
|
||||
@ -751,7 +783,7 @@ Providers
|
||||
routine that helps in building the x/c potentials on the AO basis for a GGA functional
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dsr_vc_alpha_pbe_w
|
||||
|
||||
@ -775,7 +807,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dsr_vc_beta_pbe_w
|
||||
|
||||
@ -799,7 +831,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dsr_vx_alpha_pbe_w
|
||||
|
||||
@ -823,7 +855,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dsr_vx_beta_pbe_w
|
||||
|
||||
@ -847,7 +879,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dvc_alpha_pbe_w
|
||||
|
||||
@ -871,7 +903,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dvc_beta_pbe_w
|
||||
|
||||
@ -895,7 +927,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dvx_alpha_pbe_w
|
||||
|
||||
@ -919,7 +951,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: grad_aos_dvx_beta_pbe_w
|
||||
|
||||
@ -943,7 +975,7 @@ Providers
|
||||
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mu_erf_dft
|
||||
|
||||
@ -956,7 +988,7 @@ Providers
|
||||
range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_ao
|
||||
|
||||
@ -972,7 +1004,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_ao_lda
|
||||
|
||||
@ -988,7 +1020,7 @@ Providers
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_ao_pbe
|
||||
|
||||
@ -1004,7 +1036,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_mo
|
||||
|
||||
@ -1020,7 +1052,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_ao
|
||||
|
||||
@ -1036,7 +1068,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_ao_lda
|
||||
|
||||
@ -1052,7 +1084,7 @@ Providers
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_ao_pbe
|
||||
|
||||
@ -1068,7 +1100,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_mo
|
||||
|
||||
@ -1084,7 +1116,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_lda
|
||||
|
||||
@ -1098,7 +1130,7 @@ Providers
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_pbe
|
||||
|
||||
@ -1114,7 +1146,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_lda
|
||||
|
||||
@ -1128,7 +1160,7 @@ Providers
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_pbe
|
||||
|
||||
@ -1144,7 +1176,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_lda
|
||||
|
||||
@ -1158,7 +1190,7 @@ Providers
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_pbe
|
||||
|
||||
@ -1174,7 +1206,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_lda
|
||||
|
||||
@ -1188,7 +1220,7 @@ Providers
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_pbe
|
||||
|
||||
@ -1204,7 +1236,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_ao
|
||||
|
||||
@ -1220,7 +1252,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_ao_lda
|
||||
|
||||
@ -1236,7 +1268,7 @@ Providers
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_ao_pbe
|
||||
|
||||
@ -1252,7 +1284,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_mo
|
||||
|
||||
@ -1268,7 +1300,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_ao
|
||||
|
||||
@ -1284,7 +1316,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_ao_lda
|
||||
|
||||
@ -1300,7 +1332,7 @@ Providers
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_ao_pbe
|
||||
|
||||
@ -1316,7 +1348,7 @@ Providers
|
||||
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_mo
|
||||
|
||||
@ -1332,7 +1364,7 @@ Providers
|
||||
general providers for the alpha/beta exchange/correlation potentials on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_dft_energy_h_core
|
||||
|
||||
@ -1347,7 +1379,7 @@ Providers
|
||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_dft_energy_kinetic
|
||||
|
||||
@ -1362,7 +1394,7 @@ Providers
|
||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_dft_energy_nuclear_elec
|
||||
|
||||
@ -1377,7 +1409,7 @@ Providers
|
||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: shifting_constant
|
||||
|
||||
@ -1390,7 +1422,7 @@ Providers
|
||||
shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec constant to add to the potential in order to obtain the variational energy as the eigenvalue of the effective long-range Hamiltonian (see original paper of Levy PRL 113, 113002 (2014), equation (17) )
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: short_range_hartree
|
||||
|
||||
@ -1408,7 +1440,7 @@ Providers
|
||||
= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: short_range_hartree_operator
|
||||
|
||||
@ -1426,7 +1458,7 @@ Providers
|
||||
= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_h
|
||||
|
||||
@ -1441,7 +1473,7 @@ Providers
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_hxc
|
||||
|
||||
@ -1456,7 +1488,7 @@ Providers
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_xc
|
||||
|
||||
@ -1471,11 +1503,11 @@ Providers
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta) Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta) Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: berf
|
||||
@ -1489,7 +1521,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dberfda
|
||||
@ -1503,7 +1535,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dpol
|
||||
@ -1517,7 +1549,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dpold
|
||||
@ -1531,7 +1563,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dpoldd
|
||||
@ -1545,7 +1577,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ec_lda
|
||||
@ -1559,7 +1591,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ec_lda_sr
|
||||
@ -1573,7 +1605,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ec_only_lda_sr
|
||||
@ -1587,7 +1619,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ec_pbe_only
|
||||
@ -1619,7 +1651,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ec_pbe_sr
|
||||
@ -1661,7 +1693,7 @@ Subroutines / functions
|
||||
vsigmaoo = derivative with respect to the square of the gradient of the psin density
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ecorrlr
|
||||
@ -1675,7 +1707,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ecpw
|
||||
@ -1689,7 +1721,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ex_lda
|
||||
@ -1703,7 +1735,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ex_lda_sr
|
||||
@ -1717,7 +1749,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ex_pbe_sr
|
||||
@ -1731,7 +1763,7 @@ Subroutines / functions
|
||||
mu = range separation parameter rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at the density and corresponding gradients of the density vx_rho_a = d ex / d rho_a vx_rho_b = d ex / d rho_b vx_grd_rho_a_2 = d ex / d grd_rho_a_2 vx_grd_rho_b_2 = d ex / d grd_rho_b_2 vx_grd_rho_a_b = d ex / d grd_rho_a_b
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ex_pbe_sr_only
|
||||
@ -1745,7 +1777,7 @@ Subroutines / functions
|
||||
rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at point r
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: g0d
|
||||
@ -1759,7 +1791,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: g0dd
|
||||
@ -1773,7 +1805,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: g0f
|
||||
@ -1787,7 +1819,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: gpw
|
||||
@ -1801,7 +1833,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: grad_rho_ab_to_grad_rho_oc
|
||||
@ -1815,7 +1847,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: qrpa
|
||||
@ -1829,7 +1861,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: qrpad
|
||||
@ -1843,7 +1875,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: qrpadd
|
||||
@ -1857,7 +1889,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: rho_ab_to_rho_oc
|
||||
@ -1871,7 +1903,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: rho_oc_to_rho_ab
|
||||
@ -1885,7 +1917,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_grad_rho_oc_to_v_grad_rho_ab
|
||||
@ -1899,7 +1931,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_rho_ab_to_v_rho_oc
|
||||
@ -1913,7 +1945,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: v_rho_oc_to_v_rho_ab
|
||||
@ -1927,7 +1959,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: vcorrlr
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _dressing:
|
||||
|
||||
.. program:: dressing
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _dressing:
|
||||
|
||||
.. program:: dressing
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
dress_zmq
|
||||
=========
|
||||
@ -11,26 +11,26 @@ dress_zmq
|
||||
Module to facilitate the construction of modules using dressed
|
||||
Hamiltonians, parallelized with |ZeroMQ|.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: thresh_dressed_ci
|
||||
|
||||
|
||||
Threshold on the convergence of the dressed |CI| energy
|
||||
|
||||
|
||||
Default: 1.e-5
|
||||
|
||||
|
||||
.. option:: n_it_max_dressed_ci
|
||||
|
||||
|
||||
Maximum number of dressed |CI| iterations
|
||||
|
||||
|
||||
Default: 10
|
||||
|
||||
|
||||
.. option:: dress_relative_error
|
||||
|
||||
|
||||
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
|
||||
|
||||
|
||||
Default: 0.001
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _electrons:
|
||||
|
||||
.. program:: electrons
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _electrons:
|
||||
|
||||
.. program:: electrons
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
electrons
|
||||
=========
|
||||
@ -21,32 +21,32 @@ Assumptions
|
||||
* `elec_alpha_num` >= `elec_beta_num`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: elec_alpha_num
|
||||
|
||||
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: elec_beta_num
|
||||
|
||||
|
||||
Numbers of electrons beta ("down")
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: elec_num
|
||||
|
||||
|
||||
Numbers total of electrons (alpha + beta)
|
||||
|
||||
|
||||
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: elec_num
|
||||
|
||||
@ -60,7 +60,7 @@ Providers
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: elec_num_tab
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _ezfio_files:
|
||||
|
||||
.. program:: ezfio_files
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _ezfio_files:
|
||||
|
||||
.. program:: ezfio_files
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===========
|
||||
ezfio_files
|
||||
===========
|
||||
@ -12,12 +12,12 @@ This modules essentially contains the name of the |EZFIO| directory in the
|
||||
:c:data:`ezfio_filename` variable. This is read as the first argument of the
|
||||
command-line, or as the :envvar:`QP_INPUT` environment variable.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ezfio_filename
|
||||
|
||||
@ -30,7 +30,7 @@ Providers
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ezfio_work_dir
|
||||
|
||||
@ -43,7 +43,7 @@ Providers
|
||||
EZFIO/work/
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: output_cpu_time_0
|
||||
|
||||
@ -57,7 +57,7 @@ Providers
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: output_wall_time_0
|
||||
|
||||
@ -71,11 +71,11 @@ Providers
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: getunitandopen
|
||||
@ -93,7 +93,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_bool
|
||||
@ -107,7 +107,7 @@ Subroutines / functions
|
||||
Write an logical value in output
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_double
|
||||
@ -121,7 +121,7 @@ Subroutines / functions
|
||||
Write a double precision value in output
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_int
|
||||
@ -135,7 +135,7 @@ Subroutines / functions
|
||||
Write an integer value in output
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_time
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _fci:
|
||||
|
||||
.. program:: fci
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _fci:
|
||||
|
||||
.. program:: fci
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
fci
|
||||
===
|
||||
@ -20,25 +20,25 @@ The user point of view
|
||||
database.
|
||||
|
||||
|
||||
The main keywords/options for this module are:
|
||||
The main keywords/options for this module are:
|
||||
|
||||
* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`.
|
||||
* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`.
|
||||
|
||||
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops.
|
||||
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops.
|
||||
|
||||
* :option:`determinants n_states` : number of states to consider in the CIPSI calculation.
|
||||
|
||||
* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder.
|
||||
* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder.
|
||||
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
||||
wave functions as a guess.
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
||||
wave functions as a guess.
|
||||
|
||||
* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`.
|
||||
* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`.
|
||||
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
||||
wave functions as a guess.
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
||||
wave functions as a guess.
|
||||
|
||||
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
|
||||
|
||||
@ -47,33 +47,39 @@ The main keywords/options for this module are:
|
||||
The programmer point of view
|
||||
----------------------------
|
||||
|
||||
This module have been created with the :ref:`cipsi` module.
|
||||
This module have been created with the :ref:`cipsi` module.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`cipsi` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Calculated Selected |FCI| energy
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: energy_pt2
|
||||
|
||||
|
||||
Calculated |FCI| energy + |PT2|
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`fci`
|
||||
* :ref:`pt2`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: nthreads_pt2
|
||||
|
||||
@ -86,83 +92,11 @@ Providers
|
||||
Number of threads for Davidson
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: fci
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine fci
|
||||
|
||||
File: :file:`fci.irp.f`
|
||||
|
||||
Selected Full Configuration Interaction with stochastic selection and PT2 .
|
||||
|
||||
This program performs a CIPSI-like selected CI using a stochastic scheme for both
|
||||
|
||||
the selection of the important Slater determinants and the computation of the PT2 correction.
|
||||
|
||||
This CIPSI-like algorithm will be performed for the "n_states" lowest states of the variational space (see :option:`determinants n_det_max`)
|
||||
|
||||
The fci program will stop when reaching at least one the two following conditions:
|
||||
|
||||
* number of Slater determinant > "n_det_max" (see :option:`determinants n_det_max`)
|
||||
|
||||
* |PT2| < "pt2_max" (see :option:`perturbation pt2_max`)
|
||||
|
||||
|
||||
|
||||
The following other options can be of interest:
|
||||
|
||||
If "read_wf" = False, it starts with a ROHF-like Slater determinant as a guess wave function.
|
||||
|
||||
If "read_wf" = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
||||
|
||||
(see :option:`determinants read_wf`)
|
||||
|
||||
If "s2_eig" = True, it will systematically add all necessary Slater determinants in order
|
||||
|
||||
to have a pure spin wave function with an :math:`S^2` value corresponding to "expected_s2".
|
||||
|
||||
(see :option:`determinants s2_eig` and :option:`determinants expected_s2`)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
For excited states calculations, it is recommended to start with a :c:func:`cis` or :c:func:`cisd` guess wave functions
|
||||
|
||||
for the "n_states", and to set "s2_eig" = True.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine pt2
|
||||
|
||||
File: :file:`pt2.irp.f`
|
||||
|
||||
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
|
||||
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
||||
|
||||
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
||||
|
||||
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_energy
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _generators_cas:
|
||||
|
||||
.. program:: generators_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _generators_cas:
|
||||
|
||||
.. program:: generators_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
generators_cas
|
||||
==============
|
||||
@ -13,7 +13,7 @@ The |MOs| belonging to the |CAS| are those which were set as active with
|
||||
the :ref:`qp_set_mo_class` command.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).
|
||||
|
||||
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).
|
||||
|
||||
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _generators_full:
|
||||
|
||||
.. program:: generators_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _generators_full:
|
||||
|
||||
.. program:: generators_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
generators_full
|
||||
===============
|
||||
@ -13,12 +13,12 @@ variational space.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
a full set of generators.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: degree_max_generators
|
||||
|
||||
@ -31,7 +31,34 @@ Providers
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_sorted_gen
|
||||
|
||||
@ -46,7 +73,21 @@ Providers
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen
|
||||
|
||||
@ -61,7 +102,7 @@ Providers
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen_order
|
||||
|
||||
@ -76,3 +117,29 @@ Providers
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: select_max (size_select_max)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Size of the select_max array
|
||||
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _hartree_fock:
|
||||
|
||||
.. program:: hartree_fock
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _hartree_fock:
|
||||
|
||||
.. program:: hartree_fock
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
hartree_fock
|
||||
============
|
||||
@ -12,7 +12,7 @@ hartree_fock
|
||||
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
@ -21,13 +21,13 @@ It performs the following actions:
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
|
||||
# :option:`scf_utils thresh_scf`
|
||||
# :option:`scf_utils thresh_scf`
|
||||
|
||||
# :option:`scf_utils level_shift`
|
||||
# :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
@ -47,21 +47,26 @@ To start a calculation from scratch, the simplest way is to remove the
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Energy HF
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_alpha
|
||||
|
||||
@ -75,7 +80,7 @@ Providers
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_beta
|
||||
|
||||
@ -89,7 +94,7 @@ Providers
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: extra_e_contrib_density
|
||||
|
||||
@ -106,7 +111,7 @@ Providers
|
||||
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_alpha
|
||||
|
||||
@ -120,7 +125,7 @@ Providers
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_beta
|
||||
|
||||
@ -134,7 +139,7 @@ Providers
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_energy
|
||||
|
||||
@ -149,7 +154,7 @@ Providers
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_one_electron_energy
|
||||
|
||||
@ -164,7 +169,7 @@ Providers
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_two_electron_energy
|
||||
|
||||
@ -179,11 +184,11 @@ Providers
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: create_guess
|
||||
@ -197,7 +202,7 @@ Subroutines / functions
|
||||
Create a MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run
|
||||
@ -211,23 +216,3 @@ Subroutines / functions
|
||||
Run SCF calculation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: scf
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine scf
|
||||
|
||||
File: :file:`scf.irp.f`
|
||||
|
||||
Produce `Hartree_Fock` |MOs|
|
||||
|
||||
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
|
||||
output: hartree_fock.energy
|
||||
|
||||
optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
|
@ -1,46 +1,46 @@
|
||||
.. _iterations:
|
||||
|
||||
.. program:: iterations
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _iterations:
|
||||
|
||||
.. program:: iterations
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
iterations
|
||||
==========
|
||||
|
||||
Module which saves the computed energies for an extrapolation to
|
||||
the |FCI| limit.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: n_iter
|
||||
|
||||
|
||||
Number of saved iterations
|
||||
|
||||
|
||||
Default: 1
|
||||
|
||||
|
||||
.. option:: n_det_iterations
|
||||
|
||||
|
||||
Number of determinants at each iteration
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: energy_iterations
|
||||
|
||||
|
||||
The variational energy at each iteration
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pt2_iterations
|
||||
|
||||
|
||||
The |PT2| correction at each iteration
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: extrapolated_energy
|
||||
|
||||
@ -53,7 +53,7 @@ Providers
|
||||
Extrapolated energy, using E_var = f(PT2) where PT2=0
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_iter
|
||||
|
||||
@ -66,11 +66,11 @@ Providers
|
||||
number of iterations
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_extrapolated_energy
|
||||
@ -84,7 +84,7 @@ Subroutines / functions
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_summary
|
||||
@ -98,7 +98,7 @@ Subroutines / functions
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_iterations
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _kohn_sham:
|
||||
|
||||
.. program:: kohn_sham
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _kohn_sham:
|
||||
|
||||
.. program:: kohn_sham
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
kohn_sham
|
||||
=========
|
||||
@ -12,7 +12,7 @@ kohn_sham
|
||||
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
@ -20,12 +20,12 @@ It performs the following actions:
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
|
||||
#. :option:`scf_utils thresh_scf`
|
||||
#. :option:`scf_utils level_shift`
|
||||
#. :option:`scf_utils thresh_scf`
|
||||
#. :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
@ -45,111 +45,17 @@ To start a calculation from scratch, the simplest way is to remove the
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ks_energy
|
||||
|
||||
@ -166,83 +72,18 @@ Providers
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_energy
|
||||
.. c:function:: ks_cf
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: two_e_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: check_coherence_functional
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
File: :file:`ks_scf.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: srs_ks_cf
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine srs_ks_cf
|
||||
subroutine ks_cf
|
||||
|
||||
File: :file:`ks_scf.irp.f`
|
||||
|
||||
|
@ -1,19 +1,19 @@
|
||||
.. _kohn_sham_rs:
|
||||
|
||||
.. program:: kohn_sham_rs
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _kohn_sham_rs:
|
||||
|
||||
.. program:: kohn_sham_rs
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
kohn_sham_rs
|
||||
============
|
||||
|
||||
|
||||
The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
|
||||
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
|
||||
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
|
||||
|
||||
The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
@ -21,11 +21,11 @@ It performs the following actions:
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
# :option:`scf_utils thresh_scf`
|
||||
# :option:`scf_utils level_shift`
|
||||
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
# :option:`scf_utils thresh_scf`
|
||||
# :option:`scf_utils level_shift`
|
||||
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
@ -44,21 +44,142 @@ To start a calculation from scratch, the simplest way is to remove the
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Energy range separated hybrid
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`rs_ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: rs_ks_energy
|
||||
|
||||
@ -75,21 +196,55 @@ Providers
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: rs_ks_scf
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine rs_ks_scf
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: two_e_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: check_coherence_functional
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
File: :file:`rs_ks_scf.irp.f`
|
||||
|
||||
Produce `Range_separated_Kohn_Sham` MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
|
||||
|
@ -1,14 +1,14 @@
|
||||
.. _mo_basis:
|
||||
|
||||
.. program:: mo_basis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mo_basis:
|
||||
|
||||
.. program:: mo_basis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_basis
|
||||
========
|
||||
|
||||
Molecular orbitals are expressed as
|
||||
Molecular orbitals are expressed as
|
||||
|
||||
.. math::
|
||||
|
||||
@ -28,46 +28,46 @@ this is done with the script named :file:`save_current_mos.sh` in the
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_num
|
||||
|
||||
|
||||
Total number of |MOs|
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: mo_coef
|
||||
|
||||
|
||||
Coefficient of the i-th |AO| on the j-th |MO|
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: mo_label
|
||||
|
||||
|
||||
Label characterizing the MOS (Local, Canonical, Natural, *etc*)
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: mo_occ
|
||||
|
||||
|
||||
|MO| occupation numbers
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: mo_class
|
||||
|
||||
|
||||
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: ao_md5
|
||||
|
||||
|
||||
MD5 checksum characterizing the |AO| basis set.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: mo_coef
|
||||
|
||||
@ -84,7 +84,7 @@ Providers
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_begin_iteration
|
||||
|
||||
@ -99,7 +99,7 @@ Providers
|
||||
Usefull to track some orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_in_ao_ortho_basis
|
||||
|
||||
@ -114,7 +114,7 @@ Providers
|
||||
:math:`C^{-1}.C_{mo}`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_transp
|
||||
|
||||
@ -127,7 +127,7 @@ Providers
|
||||
|MO| coefficients on |AO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_label
|
||||
|
||||
@ -144,7 +144,7 @@ Providers
|
||||
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_num
|
||||
|
||||
@ -157,7 +157,7 @@ Providers
|
||||
Number of MOs
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_occ
|
||||
|
||||
@ -170,11 +170,11 @@ Providers
|
||||
|MO| occupation numbers
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_ortho_cano_to_ao
|
||||
@ -190,7 +190,7 @@ Subroutines / functions
|
||||
:math:`C^{-1}.A_{ao}.C^{\dagger-1}`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: ao_to_mo
|
||||
@ -206,7 +206,7 @@ Subroutines / functions
|
||||
:math:`C^\dagger.A_{ao}.C`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_and_lapl_at_r
|
||||
@ -220,7 +220,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_at_r
|
||||
@ -234,7 +234,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_at_r
|
||||
@ -248,7 +248,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: initialize_mo_coef_begin_iteration
|
||||
@ -264,7 +264,7 @@ Subroutines / functions
|
||||
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mix_mo_jk
|
||||
@ -284,7 +284,7 @@ Subroutines / functions
|
||||
by convention, the '+' |MO| is in the lowest index (min(j,k)) by convention, the '-' |MO| is in the highest index (max(j,k))
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_as_eigvectors_of_mo_matrix
|
||||
@ -298,7 +298,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix
|
||||
@ -312,7 +312,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig
|
||||
@ -326,7 +326,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: reorder_core_orb
|
||||
@ -340,7 +340,7 @@ Subroutines / functions
|
||||
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_mos
|
||||
@ -354,7 +354,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_mos_truncated
|
||||
|
@ -1,21 +1,21 @@
|
||||
.. _mo_guess:
|
||||
|
||||
.. program:: mo_guess
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mo_guess:
|
||||
|
||||
.. program:: mo_guess
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_guess
|
||||
========
|
||||
|
||||
Guess for |MOs|.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
|
||||
|
||||
@ -28,7 +28,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_coef
|
||||
|
||||
@ -41,7 +41,7 @@ Providers
|
||||
matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
|
||||
|
||||
@ -54,7 +54,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_overlap
|
||||
|
||||
@ -67,11 +67,11 @@ Providers
|
||||
overlap matrix of the ao_ortho_lowdin supposed to be the Identity
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: hcore_guess
|
||||
|
@ -1,76 +1,76 @@
|
||||
.. _mo_one_e_ints:
|
||||
|
||||
.. program:: mo_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mo_one_e_ints:
|
||||
|
||||
.. program:: mo_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
mo_one_e_integrals
|
||||
==================
|
||||
|
||||
All the one-electron integrals in |MO| basis are defined here.
|
||||
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
|
||||
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
|
||||
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
|
||||
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_integrals_e_n
|
||||
|
||||
|
||||
Nucleus-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_e_n
|
||||
|
||||
|
||||
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: mo_integrals_kinetic
|
||||
|
||||
|
||||
Kinetic energy integrals in |MO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_kinetic
|
||||
|
||||
|
||||
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: mo_integrals_pseudo
|
||||
|
||||
|
||||
Pseudopotential integrals in |MO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_pseudo
|
||||
|
||||
|
||||
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: mo_one_e_integrals
|
||||
|
||||
|
||||
One-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: io_mo_one_e_integrals
|
||||
|
||||
|
||||
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_x
|
||||
|
||||
@ -85,7 +85,7 @@ Providers
|
||||
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_y
|
||||
|
||||
@ -100,7 +100,7 @@ Providers
|
||||
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_z
|
||||
|
||||
@ -115,7 +115,7 @@ Providers
|
||||
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e
|
||||
|
||||
@ -128,7 +128,7 @@ Providers
|
||||
Nucleus-electron interaction on the |MO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e_per_atom
|
||||
|
||||
@ -141,7 +141,7 @@ Providers
|
||||
mo_integrals_n_e_per_atom(i,j,k) = :math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` . where R_k is the coordinate of the k-th nucleus.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_kinetic_integrals
|
||||
|
||||
@ -154,7 +154,7 @@ Providers
|
||||
Kinetic energy integrals in the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_one_e_integrals
|
||||
|
||||
@ -167,7 +167,7 @@ Providers
|
||||
array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_overlap
|
||||
|
||||
@ -180,7 +180,7 @@ Providers
|
||||
Provider to check that the MOs are indeed orthonormal.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_pseudo_integrals
|
||||
|
||||
@ -193,7 +193,7 @@ Providers
|
||||
Pseudopotential integrals in |MO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_x
|
||||
|
||||
@ -208,7 +208,7 @@ Providers
|
||||
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_y
|
||||
|
||||
@ -223,7 +223,7 @@ Providers
|
||||
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_z
|
||||
|
||||
@ -238,7 +238,7 @@ Providers
|
||||
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_mo_coef
|
||||
|
||||
@ -251,11 +251,11 @@ Providers
|
||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_to_ao
|
||||
@ -271,7 +271,7 @@ Subroutines / functions
|
||||
:math:`(S.C).A_{mo}.(S.C)^\dagger`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_to_ao_no_overlap
|
||||
@ -285,7 +285,7 @@ Subroutines / functions
|
||||
:math:`C.A_{mo}.C^\dagger`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: orthonormalize_mos
|
||||
|
@ -1,45 +1,45 @@
|
||||
.. _mo_two_e_erf_ints:
|
||||
|
||||
.. program:: mo_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mo_two_e_erf_ints:
|
||||
|
||||
.. program:: mo_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======================
|
||||
mo_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`Utils/map_module.f90`.
|
||||
in :file:`Utils/map_module.f90`.
|
||||
|
||||
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
|
||||
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
|
||||
|
||||
To fetch an |MO| integral, use
|
||||
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
|
||||
|
||||
The conventions are:
|
||||
The conventions are:
|
||||
|
||||
* For |MO| integrals : <ij|kl> = <12|12>
|
||||
|
||||
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
|
||||
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_mo_two_e_integrals_erf
|
||||
|
||||
|
||||
Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: core_energy_erf
|
||||
|
||||
@ -52,7 +52,7 @@ Providers
|
||||
energy from the core : contains all core-core contributionswith the erf interaction
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_fock_operator_erf
|
||||
|
||||
@ -65,7 +65,7 @@ Providers
|
||||
this is the contribution to the Fock operator from the core electrons with the erf interaction
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: insert_into_mo_integrals_erf_map
|
||||
|
||||
@ -79,7 +79,7 @@ Providers
|
||||
Create new entry into |MO| map, or accumulate in an existing entry
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: int_erf_3_index
|
||||
|
||||
@ -95,7 +95,7 @@ Providers
|
||||
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: int_erf_3_index_exc
|
||||
|
||||
@ -111,7 +111,7 @@ Providers
|
||||
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_erf_cache
|
||||
|
||||
@ -124,7 +124,7 @@ Providers
|
||||
Cache of |MO| integrals for fast access
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_erf_cache_max
|
||||
|
||||
@ -138,7 +138,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_erf_cache_min
|
||||
|
||||
@ -152,7 +152,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_erf_map
|
||||
|
||||
@ -165,7 +165,7 @@ Providers
|
||||
|MO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj
|
||||
|
||||
@ -180,7 +180,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj_anti
|
||||
|
||||
@ -195,7 +195,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
|
||||
|
||||
@ -210,7 +210,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj_exchange
|
||||
|
||||
@ -225,7 +225,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
|
||||
|
||||
@ -240,7 +240,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_int_erf_jj_from_ao
|
||||
|
||||
@ -255,7 +255,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_erf_in_map
|
||||
|
||||
@ -268,11 +268,11 @@ Providers
|
||||
If True, the map of MO two-electron integrals is provided
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_integrals_to_map_erf
|
||||
@ -286,7 +286,7 @@ Subroutines / functions
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: clear_mo_erf_map
|
||||
@ -300,7 +300,7 @@ Subroutines / functions
|
||||
Frees the memory of the MO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_erf_map_size
|
||||
@ -314,7 +314,7 @@ Subroutines / functions
|
||||
Returns the number of elements in the |MO| map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integral_erf
|
||||
@ -328,7 +328,7 @@ Subroutines / functions
|
||||
Returns one integral :math:`\langle ij|kl \rangle` in the |MO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_erf
|
||||
@ -342,7 +342,7 @@ Subroutines / functions
|
||||
Returns multiple integrals :math:`\langle ij|kl \rangle` in the |MO| basis, all i for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_erf_coulomb_ii
|
||||
@ -358,7 +358,7 @@ Subroutines / functions
|
||||
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_erf_exch_ii
|
||||
@ -374,7 +374,7 @@ Subroutines / functions
|
||||
:math:`\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)` :: out_val(i1) for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_erf_i1j1
|
||||
@ -388,7 +388,7 @@ Subroutines / functions
|
||||
Returns multiple integrals :math:`\langle ik|jl \rangle` in the |MO| basis, all :math:`\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)` i, j for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_erf_ij
|
||||
@ -402,7 +402,7 @@ Subroutines / functions
|
||||
Returns multiple integrals :math:`\langle ij|kl \rangle` in the |MO| basis, all :math:`\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)` i, j for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: load_mo_integrals_erf
|
||||
@ -416,7 +416,7 @@ Subroutines / functions
|
||||
Read from disk the |MO| erf integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_two_e_integral_erf
|
||||
@ -430,7 +430,7 @@ Subroutines / functions
|
||||
Returns one integral :math:`\langle ij|kl \rangle` in the |MO| basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_two_e_integrals_erf_index
|
||||
@ -444,7 +444,7 @@ Subroutines / functions
|
||||
Computes an unique index for i,j,k,l integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: provide_all_mo_integrals_erf
|
||||
@ -458,7 +458,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_integrals_mo
|
||||
@ -472,7 +472,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_ints_mo_into_ints_mo
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _mo_two_e_ints:
|
||||
|
||||
.. program:: mo_two_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mo_two_e_ints:
|
||||
|
||||
.. program:: mo_two_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
mo_two_e_ints
|
||||
==================
|
||||
@ -25,46 +25,46 @@ The conventions are:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_mo_two_e_integrals
|
||||
|
||||
|
||||
Read/Write |MO| integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: mo_integrals_threshold
|
||||
|
||||
|
||||
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
|
||||
|
||||
|
||||
Default: 1.e-15
|
||||
|
||||
|
||||
.. option:: no_vvvv_integrals
|
||||
|
||||
|
||||
If `True`, computes all integrals except for the integrals having 4 virtual indices
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
.. option:: no_ivvv_integrals
|
||||
|
||||
|
||||
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
.. option:: no_vvv_integrals
|
||||
|
||||
|
||||
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: big_array_coulomb_integrals
|
||||
|
||||
@ -80,7 +80,7 @@ Providers
|
||||
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: big_array_exchange_integrals
|
||||
|
||||
@ -96,7 +96,7 @@ Providers
|
||||
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_energy
|
||||
|
||||
@ -109,7 +109,7 @@ Providers
|
||||
energy from the core : contains all core-core contributions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: core_fock_operator
|
||||
|
||||
@ -122,7 +122,7 @@ Providers
|
||||
this is the contribution to the Fock operator from the core electrons
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: insert_into_mo_integrals_map
|
||||
|
||||
@ -136,7 +136,7 @@ Providers
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_cache
|
||||
|
||||
@ -149,7 +149,7 @@ Providers
|
||||
Cache of MO integrals for fast access
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_cache_max
|
||||
|
||||
@ -165,7 +165,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_cache_max_8
|
||||
|
||||
@ -181,7 +181,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_cache_min
|
||||
|
||||
@ -197,7 +197,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_cache_min_8
|
||||
|
||||
@ -213,7 +213,7 @@ Providers
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_map
|
||||
|
||||
@ -226,7 +226,7 @@ Providers
|
||||
MO integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integral_jj_from_ao
|
||||
|
||||
@ -241,7 +241,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_in_map
|
||||
|
||||
@ -254,7 +254,7 @@ Providers
|
||||
If True, the map of MO two-electron integrals is provided
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_jj
|
||||
|
||||
@ -269,7 +269,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_jj_anti
|
||||
|
||||
@ -284,7 +284,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_jj_anti_from_ao
|
||||
|
||||
@ -299,7 +299,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_jj_exchange
|
||||
|
||||
@ -314,7 +314,7 @@ Providers
|
||||
mo_two_e_integrals_jj(i,j) = J_ij mo_two_e_integrals_jj_exchange(i,j) = K_ij mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_jj_exchange_from_ao
|
||||
|
||||
@ -329,7 +329,7 @@ Providers
|
||||
mo_two_e_integral_jj_from_ao(i,j) = J_ij mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_vv_anti_from_ao
|
||||
|
||||
@ -344,7 +344,7 @@ Providers
|
||||
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_vv_exchange_from_ao
|
||||
|
||||
@ -359,7 +359,7 @@ Providers
|
||||
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_two_e_integrals_vv_from_ao
|
||||
|
||||
@ -374,11 +374,11 @@ Providers
|
||||
mo_two_e_integrals_vv_from_ao(i,j) = J_ij mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_integrals_to_map
|
||||
@ -392,7 +392,7 @@ Subroutines / functions
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_integrals_to_map_no_exit_34
|
||||
@ -406,7 +406,7 @@ Subroutines / functions
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_integrals_to_map_three_indices
|
||||
@ -420,7 +420,7 @@ Subroutines / functions
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: clear_mo_map
|
||||
@ -434,7 +434,7 @@ Subroutines / functions
|
||||
Frees the memory of the MO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: dump_mo_integrals
|
||||
@ -448,7 +448,7 @@ Subroutines / functions
|
||||
Save to disk the |MO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_map_size
|
||||
@ -462,7 +462,7 @@ Subroutines / functions
|
||||
Return the number of elements in the MO map
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals
|
||||
@ -476,7 +476,7 @@ Subroutines / functions
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_coulomb_ii
|
||||
@ -490,7 +490,7 @@ Subroutines / functions
|
||||
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_exch_ii
|
||||
@ -504,7 +504,7 @@ Subroutines / functions
|
||||
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_i1j1
|
||||
@ -518,7 +518,7 @@ Subroutines / functions
|
||||
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_mo_two_e_integrals_ij
|
||||
@ -532,7 +532,7 @@ Subroutines / functions
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_two_e_integral
|
||||
@ -546,7 +546,7 @@ Subroutines / functions
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: load_mo_integrals
|
||||
@ -560,7 +560,7 @@ Subroutines / functions
|
||||
Read from disk the |MO| integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_two_e_integral
|
||||
@ -574,7 +574,7 @@ Subroutines / functions
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mo_two_e_integrals_index
|
||||
|
@ -1,20 +1,20 @@
|
||||
.. _mpi:
|
||||
|
||||
.. program:: mpi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _mpi:
|
||||
|
||||
.. program:: mpi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
mpi
|
||||
===
|
||||
|
||||
Contains all the functions and providers for parallelization with |MPI|.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: mpi_initialized
|
||||
|
||||
@ -27,7 +27,7 @@ Providers
|
||||
Always true. Initialized MPI
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mpi_master
|
||||
|
||||
@ -40,7 +40,7 @@ Providers
|
||||
If true, rank is zero
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mpi_rank
|
||||
|
||||
@ -54,7 +54,7 @@ Providers
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: mpi_size
|
||||
|
||||
@ -68,11 +68,11 @@ Providers
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_double
|
||||
@ -86,7 +86,7 @@ Subroutines / functions
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer
|
||||
@ -100,7 +100,7 @@ Subroutines / functions
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer8
|
||||
@ -114,7 +114,7 @@ Subroutines / functions
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: mpi_print
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _nuclei:
|
||||
|
||||
.. program:: nuclei
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _nuclei:
|
||||
|
||||
.. program:: nuclei
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
nuclei
|
||||
======
|
||||
@ -12,47 +12,47 @@ This module contains data relative to the nuclei (coordinates, charge,
|
||||
nuclear repulsion energy, etc).
|
||||
The coordinates are expressed in atomic units.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_num
|
||||
|
||||
|
||||
Number of nuclei
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: nucl_label
|
||||
|
||||
|
||||
Nuclear labels
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: nucl_charge
|
||||
|
||||
|
||||
Nuclear charges
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: nucl_coord
|
||||
|
||||
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: disk_access_nuclear_repulsion
|
||||
|
||||
|
||||
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
.. option:: nuclear_repulsion
|
||||
|
||||
|
||||
Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: center_of_mass
|
||||
|
||||
@ -65,7 +65,7 @@ Providers
|
||||
Center of mass of the molecule
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: element_mass
|
||||
|
||||
@ -79,7 +79,7 @@ Providers
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: element_name
|
||||
|
||||
@ -93,7 +93,7 @@ Providers
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor
|
||||
|
||||
@ -106,7 +106,7 @@ Providers
|
||||
Inertia tensor
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvalues
|
||||
|
||||
@ -120,7 +120,7 @@ Providers
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvectors
|
||||
|
||||
@ -134,7 +134,7 @@ Providers
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_coord
|
||||
|
||||
@ -147,7 +147,7 @@ Providers
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_coord_transp
|
||||
|
||||
@ -160,7 +160,7 @@ Providers
|
||||
Transposed array of nucl_coord
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist
|
||||
|
||||
@ -177,7 +177,7 @@ Providers
|
||||
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_2
|
||||
|
||||
@ -194,7 +194,7 @@ Providers
|
||||
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_inv
|
||||
|
||||
@ -207,7 +207,7 @@ Providers
|
||||
Inverse of the distance between nucleus I and nucleus J
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_x
|
||||
|
||||
@ -224,7 +224,7 @@ Providers
|
||||
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_y
|
||||
|
||||
@ -241,7 +241,7 @@ Providers
|
||||
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_z
|
||||
|
||||
@ -258,7 +258,7 @@ Providers
|
||||
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: nuclear_repulsion
|
||||
|
||||
@ -271,7 +271,7 @@ Providers
|
||||
Nuclear repulsion energy
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii
|
||||
|
||||
@ -284,7 +284,7 @@ Providers
|
||||
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom
|
||||
|
||||
@ -297,7 +297,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom_ua
|
||||
|
||||
@ -310,7 +310,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_ua
|
||||
|
||||
@ -323,7 +323,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance
|
||||
|
||||
@ -336,7 +336,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance_ua
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _perturbation:
|
||||
|
||||
.. program:: perturbation
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _perturbation:
|
||||
|
||||
.. program:: perturbation
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
perturbation
|
||||
============
|
||||
@ -38,19 +38,19 @@ The arguments of the `pt2_` are always:
|
||||
|
||||
`psi_ref`
|
||||
bitstring of the determinants present in the various `N_st` states
|
||||
|
||||
|
||||
`psi_ref_coefs`
|
||||
coefficients of the determinants on the various `N_st` states
|
||||
|
||||
|
||||
`E_refs`
|
||||
Energy of the various `N_st` states
|
||||
|
||||
|
||||
`det_pert`
|
||||
Perturber determinant
|
||||
|
||||
`c_pert`
|
||||
Perturbative coefficients for the various states
|
||||
|
||||
|
||||
`e_2_pert`
|
||||
Perturbative energetic contribution for the various states
|
||||
|
||||
@ -68,50 +68,44 @@ The arguments of the `pt2_` are always:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: do_pt2
|
||||
|
||||
|
||||
If `True`, compute the |PT2| contribution
|
||||
|
||||
|
||||
Default: True
|
||||
|
||||
|
||||
.. option:: pt2_max
|
||||
|
||||
|
||||
The selection process stops when the largest |PT2| (for all the state) is lower
|
||||
|
||||
than `pt2_max` in absolute value
|
||||
|
||||
|
||||
Default: 0.0001
|
||||
|
||||
|
||||
.. option:: pt2_relative_error
|
||||
|
||||
|
||||
Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
|
||||
|
||||
Default: 0.005
|
||||
|
||||
|
||||
Default: 0.002
|
||||
|
||||
.. option:: correlation_energy_ratio_max
|
||||
|
||||
|
||||
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
|
||||
|
||||
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
|
||||
|
||||
|
||||
Default: 1.00
|
||||
|
||||
.. option:: h0_type
|
||||
|
||||
Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
|
||||
|
||||
Default: EN
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: fill_h_apply_buffer_selection
|
||||
|
||||
@ -125,7 +119,20 @@ Providers
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: h0_type
|
||||
|
||||
.. code:: text
|
||||
|
||||
character*32 :: h0_type
|
||||
|
||||
File: :file:`h0_type.irp.f`
|
||||
|
||||
Type of zeroth-order Hamiltonian
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: max_exc_pert
|
||||
|
||||
@ -138,7 +145,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion
|
||||
|
||||
@ -153,7 +160,7 @@ Providers
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_factor
|
||||
|
||||
@ -168,7 +175,7 @@ Providers
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_min
|
||||
|
||||
@ -183,7 +190,7 @@ Providers
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: var_pt2_ratio
|
||||
|
||||
@ -196,11 +203,11 @@ Providers
|
||||
The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_dummy
|
||||
@ -214,7 +221,7 @@ Subroutines / functions
|
||||
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet
|
||||
@ -228,7 +235,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2
|
||||
@ -242,7 +249,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag
|
||||
@ -256,7 +263,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_h_core
|
||||
@ -270,7 +277,7 @@ Subroutines / functions
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_moller_plesset
|
||||
@ -284,7 +291,7 @@ Subroutines / functions
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_moller_plesset_general
|
||||
@ -298,7 +305,7 @@ Subroutines / functions
|
||||
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_qdpt
|
||||
@ -312,7 +319,7 @@ Subroutines / functions
|
||||
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_dummy
|
||||
@ -326,7 +333,7 @@ Subroutines / functions
|
||||
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet
|
||||
@ -340,7 +347,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2
|
||||
@ -354,7 +361,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag
|
||||
@ -368,7 +375,7 @@ Subroutines / functions
|
||||
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_h_core
|
||||
@ -382,7 +389,7 @@ Subroutines / functions
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_moller_plesset
|
||||
@ -396,7 +403,7 @@ Subroutines / functions
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_moller_plesset_general
|
||||
@ -410,7 +417,7 @@ Subroutines / functions
|
||||
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_qdpt
|
||||
@ -424,7 +431,7 @@ Subroutines / functions
|
||||
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_dummy
|
||||
@ -438,7 +445,7 @@ Subroutines / functions
|
||||
Dummy perturbation to add all connected determinants.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet
|
||||
@ -458,7 +465,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2
|
||||
@ -478,7 +485,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag
|
||||
@ -500,7 +507,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_h_core
|
||||
@ -522,7 +529,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_moller_plesset
|
||||
@ -542,7 +549,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_moller_plesset_general
|
||||
@ -562,7 +569,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pt2_qdpt
|
||||
@ -580,7 +587,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: remove_small_contributions
|
||||
@ -594,7 +601,7 @@ Subroutines / functions
|
||||
Remove determinants with small contributions. N_states is assumed to be provided.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: repeat_all_e_corr
|
||||
|
@ -1,94 +1,94 @@
|
||||
.. _pseudo:
|
||||
|
||||
.. program:: pseudo
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _pseudo:
|
||||
|
||||
.. program:: pseudo
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
pseudo
|
||||
======
|
||||
|
||||
This module defines the |EZFIO| parameters of the effective core potentials.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_charge_remove
|
||||
|
||||
|
||||
Nuclear charges removed per atom
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_klocmax
|
||||
|
||||
|
||||
Maximum value of k for the local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_n_k
|
||||
|
||||
|
||||
Number of gaussians in the local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_v_k
|
||||
|
||||
|
||||
Coefficients in the local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_dz_k
|
||||
|
||||
|
||||
Exponents in the local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_lmax
|
||||
|
||||
|
||||
Maximum angular momentum
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_kmax
|
||||
|
||||
|
||||
Maximum number of functions in the non-local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_n_kl
|
||||
|
||||
|
||||
Number of functions in the non-local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_v_kl
|
||||
|
||||
|
||||
Coefficients in the non-local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: pseudo_dz_kl
|
||||
|
||||
|
||||
Exponents in the non-local component
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: do_pseudo
|
||||
|
||||
|
||||
If `True`, pseudo-potentials are used.
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
.. option:: pseudo_grid_size
|
||||
|
||||
|
||||
Nb of points of the grid for the QMC interfaces
|
||||
|
||||
|
||||
Default: 1000
|
||||
|
||||
|
||||
.. option:: pseudo_grid_rmax
|
||||
|
||||
|
||||
R_max of the QMC grid
|
||||
|
||||
|
||||
Default: 10.0
|
||||
|
||||
|
||||
.. option:: ao_pseudo_grid
|
||||
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: mo_pseudo_grid
|
||||
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
|
||||
|
@ -1,14 +1,14 @@
|
||||
.. _psiref_cas:
|
||||
|
||||
.. program:: psiref_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _psiref_cas:
|
||||
|
||||
.. program:: psiref_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
psiref_cas
|
||||
==========
|
||||
|
||||
Reference wave function is defined as a |CAS| wave function.
|
||||
Reference wave function is defined as a |CAS| wave function.
|
||||
This module is required for |CAS-SD|, |MRPT| or |MRCC|.
|
||||
|
||||
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _psiref_utils:
|
||||
|
||||
.. program:: psiref_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _psiref_utils:
|
||||
|
||||
.. program:: psiref_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
psiref_utils
|
||||
============
|
||||
@ -13,4 +13,4 @@ Utilities related to the use of a reference wave function. This module
|
||||
needs to be loaded with any `psi_ref_*` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _scf_utils:
|
||||
|
||||
.. program:: scf_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _scf_utils:
|
||||
|
||||
.. program:: scf_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
scf_utils
|
||||
=========
|
||||
@ -13,8 +13,8 @@ scf_utils
|
||||
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
|
||||
|
||||
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
|
||||
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
|
||||
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
|
||||
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
|
||||
|
||||
All SCF programs perform the following actions:
|
||||
|
||||
@ -23,13 +23,13 @@ All SCF programs perform the following actions:
|
||||
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations based on the definition of the Fock matrix
|
||||
#. Perform the |SCF| iterations based on the definition of the Fock matrix
|
||||
|
||||
|
||||
The main keywords/options are:
|
||||
The main keywords/options are:
|
||||
|
||||
* :option:`scf_utils thresh_scf`
|
||||
* :option:`scf_utils level_shift`
|
||||
* :option:`scf_utils thresh_scf`
|
||||
* :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
@ -44,69 +44,69 @@ To start a calculation from scratch, the simplest way is to remove the
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: max_dim_diis
|
||||
|
||||
|
||||
Maximum size of the DIIS extrapolation procedure
|
||||
|
||||
|
||||
Default: 15
|
||||
|
||||
|
||||
.. option:: threshold_diis
|
||||
|
||||
|
||||
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
|
||||
|
||||
|
||||
Default: 0.
|
||||
|
||||
|
||||
.. option:: thresh_scf
|
||||
|
||||
|
||||
Threshold on the convergence of the Hartree Fock energy.
|
||||
|
||||
|
||||
Default: 1.e-10
|
||||
|
||||
|
||||
.. option:: n_it_scf_max
|
||||
|
||||
|
||||
Maximum number of SCF iterations
|
||||
|
||||
|
||||
Default: 500
|
||||
|
||||
|
||||
.. option:: level_shift
|
||||
|
||||
|
||||
Energy shift on the virtual MOs to improve SCF convergence
|
||||
|
||||
|
||||
Default: 0.
|
||||
|
||||
|
||||
.. option:: scf_algorithm
|
||||
|
||||
|
||||
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
|
||||
|
||||
|
||||
Default: DIIS
|
||||
|
||||
|
||||
.. option:: mo_guess_type
|
||||
|
||||
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
|
||||
Default: Huckel
|
||||
|
||||
|
||||
.. option:: energy
|
||||
|
||||
|
||||
Calculated HF energy
|
||||
|
||||
|
||||
|
||||
|
||||
.. option:: frozen_orb_scf
|
||||
|
||||
|
||||
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: eigenvalues_fock_matrix_ao
|
||||
|
||||
@ -120,7 +120,7 @@ Providers
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_ao
|
||||
|
||||
@ -134,7 +134,7 @@ Providers
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_mo
|
||||
|
||||
@ -147,7 +147,7 @@ Providers
|
||||
Eigenvector of the Fock matrix in the MO basis obtained with level shift.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: extrapolate_fock_matrix
|
||||
|
||||
@ -164,7 +164,7 @@ Providers
|
||||
Compute the extrapolated Fock matrix using the DIIS procedure
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao
|
||||
|
||||
@ -177,7 +177,7 @@ Providers
|
||||
Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_diag_mo
|
||||
|
||||
@ -201,7 +201,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo
|
||||
|
||||
@ -225,7 +225,7 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_alpha
|
||||
|
||||
@ -238,7 +238,7 @@ Providers
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_beta
|
||||
|
||||
@ -251,7 +251,7 @@ Providers
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_ao
|
||||
|
||||
@ -264,7 +264,7 @@ Providers
|
||||
Commutator FPS - SPF
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_mo
|
||||
|
||||
@ -277,7 +277,7 @@ Providers
|
||||
Commutator FPS - SPF in MO basis
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao
|
||||
|
||||
@ -290,7 +290,7 @@ Providers
|
||||
S^{-1}.P.S^{-1} where P = C.C^t
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_alpha
|
||||
|
||||
@ -303,7 +303,7 @@ Providers
|
||||
S^{-1}.P_alpha.S^{-1}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_beta
|
||||
|
||||
@ -316,7 +316,7 @@ Providers
|
||||
S^{-1}.P_beta.S^{-1}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_energy
|
||||
|
||||
@ -329,7 +329,7 @@ Providers
|
||||
Hartree-Fock energy
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: threshold_diis_nonzero
|
||||
|
||||
@ -342,11 +342,11 @@ Providers
|
||||
If threshold_DIIS is zero, choose sqrt(thresh_scf)
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: damping_scf
|
||||
@ -360,7 +360,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: huckel_guess
|
||||
@ -374,7 +374,7 @@ Subroutines / functions
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: roothaan_hall_scf
|
||||
|
@ -1,13 +1,13 @@
|
||||
.. _selectors_cassd:
|
||||
|
||||
.. program:: selectors_cassd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _selectors_cassd:
|
||||
|
||||
.. program:: selectors_cassd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_cassd
|
||||
===============
|
||||
|
||||
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
||||
generators from :ref:`Generators_CAS`, and then the rest of the wave function.
|
||||
|
||||
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _selectors_full:
|
||||
|
||||
.. program:: selectors_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _selectors_full:
|
||||
|
||||
.. program:: selectors_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
selectors_full
|
||||
==============
|
||||
@ -11,12 +11,12 @@ selectors_full
|
||||
All the determinants are possible selectors. Only the largest contributions are kept, where
|
||||
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
|
||||
threshold_selectors` flag.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: n_det_selectors
|
||||
|
||||
@ -29,7 +29,7 @@ Providers
|
||||
For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors
|
||||
|
||||
@ -43,7 +43,7 @@ Providers
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef
|
||||
|
||||
@ -57,7 +57,7 @@ Providers
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: threshold_selectors
|
||||
|
||||
|
@ -1,21 +1,21 @@
|
||||
.. _selectors_utils:
|
||||
|
||||
.. program:: selectors_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _selectors_utils:
|
||||
|
||||
.. program:: selectors_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_utils
|
||||
===============
|
||||
|
||||
Helper functions for selectors.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: coef_hf_selector
|
||||
|
||||
@ -41,7 +41,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: delta_e_per_selector
|
||||
|
||||
@ -67,7 +67,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: double_index_selectors
|
||||
|
||||
@ -86,7 +86,7 @@ Providers
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_double_only
|
||||
|
||||
@ -112,7 +112,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_per_selectors
|
||||
|
||||
@ -138,7 +138,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_second_order
|
||||
|
||||
@ -164,7 +164,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: exc_degree_per_selectors
|
||||
|
||||
@ -183,7 +183,7 @@ Providers
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: i_h_hf_per_selectors
|
||||
|
||||
@ -209,7 +209,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf
|
||||
|
||||
@ -235,7 +235,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf_squared
|
||||
|
||||
@ -261,7 +261,7 @@ Providers
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_double_selectors
|
||||
|
||||
@ -280,7 +280,7 @@ Providers
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef_transp
|
||||
|
||||
@ -293,7 +293,7 @@ Providers
|
||||
Transposed psi_selectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_diag_h_mat
|
||||
|
||||
@ -306,7 +306,7 @@ Providers
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_size
|
||||
|
||||
@ -319,11 +319,11 @@ Providers
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_n_det_generators
|
||||
@ -337,7 +337,7 @@ Subroutines / functions
|
||||
Get N_det_generators from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_n_det_selectors
|
||||
@ -351,7 +351,7 @@ Subroutines / functions
|
||||
Get N_det_selectors from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_generators
|
||||
@ -365,7 +365,7 @@ Subroutines / functions
|
||||
Put N_det_generators on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_selectors
|
||||
|
@ -1,9 +1,9 @@
|
||||
.. _single_ref_method:
|
||||
|
||||
.. program:: single_ref_method
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _single_ref_method:
|
||||
|
||||
.. program:: single_ref_method
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=================
|
||||
single_ref_method
|
||||
=================
|
||||
@ -11,75 +11,4 @@ single_ref_method
|
||||
Include this module for single reference methods.
|
||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: select_max (1)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Size of select_max
|
||||
|
||||
|
||||
|
||||
|
@ -1,134 +1,34 @@
|
||||
.. _tools:
|
||||
|
||||
.. program:: tools
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _tools:
|
||||
|
||||
.. program:: tools
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=====
|
||||
tools
|
||||
=====
|
||||
|
||||
Useful tools are grouped in this module.
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: diagonalize_h
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine diagonalize_h
|
||||
|
||||
File: :file:`diagonalize_h.irp.f`
|
||||
|
||||
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
|
||||
|
||||
If :option:`determinants s2_eig` = True, it will retain only states
|
||||
|
||||
which corresponds to the desired value of :option:`determinants expected_s2`.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: fcidump
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine fcidump
|
||||
|
||||
File: :file:`fcidump.irp.f`
|
||||
|
||||
Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
|
||||
|
||||
To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
|
||||
|
||||
The fcidump program supports 3 types of MO_class :
|
||||
|
||||
* the "core" orbitals which are always doubly occupied in the calculation
|
||||
|
||||
* the "del" orbitals that are never occupied in the calculation
|
||||
|
||||
* the "act" orbitals that will be occupied by a varying number of electrons
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: four_idx_transform
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine four_idx_transform
|
||||
|
||||
File: :file:`four_idx_transform.irp.f`
|
||||
|
||||
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
|
||||
|
||||
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
|
||||
|
||||
This program can be useful if the AO --> MO transformation is an expensive step by itself.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: molden
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine molden
|
||||
|
||||
File: :file:`molden.irp.f`
|
||||
|
||||
Produce a Molden file
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_e_conv
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine print_e_conv
|
||||
|
||||
File: :file:`print_e_conv.irp.f`
|
||||
|
||||
program that prints in a human readable format the convergence of the CIPSI algorithm.
|
||||
|
||||
for all istate, this program produces
|
||||
|
||||
* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
|
||||
|
||||
* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: print_wf
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine print_wf
|
||||
|
||||
File: :file:`print_wf.irp.f`
|
||||
|
||||
Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization.
|
||||
|
||||
It also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
|
||||
and a first-order perturbative analysis of the wave function.
|
||||
|
||||
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`diagonalize_h`
|
||||
* :ref:`fcidump`
|
||||
* :ref:`four_idx_transform`
|
||||
* :ref:`molden`
|
||||
* :ref:`print_e_conv`
|
||||
* :ref:`print_wf`
|
||||
* :ref:`save_natorb`
|
||||
* :ref:`save_one_e_dm`
|
||||
* :ref:`save_ortho_mos`
|
||||
* :ref:`write_integrals_erf`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: routine
|
||||
@ -142,7 +42,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: routine_e_conv
|
||||
@ -156,7 +56,7 @@ Subroutines / functions
|
||||
routine called by :c:func:`print_e_conv`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: routine_save_one_e_dm
|
||||
@ -170,67 +70,7 @@ Subroutines / functions
|
||||
routine called by :c:func:`save_one_e_dm`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_natorb
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine save_natorb
|
||||
|
||||
File: :file:`save_natorb.irp.f`
|
||||
|
||||
Save natural MOs into the EZFIO
|
||||
|
||||
This program reads the wave function stored in the EZFIO folder,
|
||||
|
||||
extracts the corresponding natural orbitals and set them as the new MOs
|
||||
|
||||
If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
||||
|
||||
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_one_e_dm
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine save_one_e_dm
|
||||
|
||||
File: :file:`save_one_e_dm.irp.f`
|
||||
|
||||
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
||||
|
||||
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
|
||||
|
||||
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_ortho_mos
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine save_ortho_mos
|
||||
|
||||
File: :file:`save_ortho_mos.irp.f`
|
||||
|
||||
Save orthonormalized MOs in the EZFIO.
|
||||
|
||||
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
|
||||
|
||||
and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
|
||||
|
||||
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_ao_basis
|
||||
@ -244,7 +84,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_geometry
|
||||
@ -258,21 +98,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_integrals
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine write_integrals
|
||||
|
||||
File: :file:`write_integrals_erf.irp.f`
|
||||
|
||||
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_intro_gamess
|
||||
@ -286,7 +112,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: write_mo_basis
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -1,9 +1,9 @@
|
||||
.. _zmq:
|
||||
|
||||
.. program:: zmq
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
.. _zmq:
|
||||
|
||||
.. program:: zmq
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
zmq
|
||||
===
|
||||
@ -11,12 +11,12 @@ zmq
|
||||
Definition of |ZeroMQ| sockets and messages.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: is_zmq_slave
|
||||
|
||||
@ -29,7 +29,7 @@ Providers
|
||||
If |true|, the current process is a |ZeroMQ| slave.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_run_address
|
||||
|
||||
@ -43,7 +43,7 @@ Providers
|
||||
Address of the qp_run socket Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_context
|
||||
|
||||
@ -57,7 +57,7 @@ Providers
|
||||
Context for the ZeroMQ library
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_lock
|
||||
|
||||
@ -71,7 +71,7 @@ Providers
|
||||
Context for the ZeroMQ library
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_port_start
|
||||
|
||||
@ -85,7 +85,7 @@ Providers
|
||||
Address of the qp_run socket Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_pair_inproc_address
|
||||
|
||||
@ -103,7 +103,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_pull_inproc_address
|
||||
|
||||
@ -121,7 +121,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_pull_tcp_address
|
||||
|
||||
@ -139,7 +139,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_push_inproc_address
|
||||
|
||||
@ -157,7 +157,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_push_tcp_address
|
||||
|
||||
@ -175,7 +175,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_socket_sub_tcp_address
|
||||
|
||||
@ -193,7 +193,7 @@ Providers
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: zmq_state
|
||||
|
||||
@ -206,11 +206,11 @@ Providers
|
||||
Threads executing work through the ZeroMQ interface
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: add_task_to_taskserver
|
||||
@ -224,7 +224,7 @@ Subroutines / functions
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: connect_to_taskserver
|
||||
@ -238,7 +238,7 @@ Subroutines / functions
|
||||
Connect to the task server and obtain the worker ID
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: disconnect_from_taskserver
|
||||
@ -252,7 +252,7 @@ Subroutines / functions
|
||||
Disconnect from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: disconnect_from_taskserver_state
|
||||
@ -266,7 +266,7 @@ Subroutines / functions
|
||||
Disconnect from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_parallel_job
|
||||
@ -280,7 +280,7 @@ Subroutines / functions
|
||||
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_zmq_pair_socket
|
||||
@ -294,7 +294,7 @@ Subroutines / functions
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_zmq_pull_socket
|
||||
@ -308,7 +308,7 @@ Subroutines / functions
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_zmq_push_socket
|
||||
@ -322,7 +322,7 @@ Subroutines / functions
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_zmq_sub_socket
|
||||
@ -336,7 +336,7 @@ Subroutines / functions
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: end_zmq_to_qp_run_socket
|
||||
@ -350,7 +350,7 @@ Subroutines / functions
|
||||
Terminate the socket from the application to qp_run
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_task_from_taskserver
|
||||
@ -364,7 +364,7 @@ Subroutines / functions
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: get_tasks_from_taskserver
|
||||
@ -378,7 +378,7 @@ Subroutines / functions
|
||||
Get multiple tasks from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_parallel_job
|
||||
@ -392,7 +392,7 @@ Subroutines / functions
|
||||
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_zmq_pair_socket
|
||||
@ -406,7 +406,7 @@ Subroutines / functions
|
||||
Socket on which the collector and the main communicate
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_zmq_pull_socket
|
||||
@ -420,7 +420,7 @@ Subroutines / functions
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_zmq_push_socket
|
||||
@ -434,7 +434,7 @@ Subroutines / functions
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_zmq_sub_socket
|
||||
@ -448,7 +448,7 @@ Subroutines / functions
|
||||
Socket to read the state published by the Task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: new_zmq_to_qp_run_socket
|
||||
@ -462,7 +462,7 @@ Subroutines / functions
|
||||
Socket on which the qp_run process replies
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: reset_zmq_addresses
|
||||
@ -476,7 +476,7 @@ Subroutines / functions
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: switch_qp_run_to_master
|
||||
@ -490,7 +490,7 @@ Subroutines / functions
|
||||
Address of the master qp_run socket Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: task_done_to_taskserver
|
||||
@ -504,7 +504,7 @@ Subroutines / functions
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: tasks_done_to_taskserver
|
||||
@ -518,7 +518,7 @@ Subroutines / functions
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: wait_for_next_state
|
||||
@ -532,7 +532,7 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: wait_for_state
|
||||
@ -546,7 +546,7 @@ Subroutines / functions
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: wait_for_states
|
||||
@ -560,7 +560,7 @@ Subroutines / functions
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_abort
|
||||
@ -574,7 +574,7 @@ Subroutines / functions
|
||||
Aborts a running parallel computation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_delete_task
|
||||
@ -588,7 +588,7 @@ Subroutines / functions
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_delete_tasks
|
||||
@ -602,7 +602,7 @@ Subroutines / functions
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_delete_tasks_async_recv
|
||||
@ -616,7 +616,7 @@ Subroutines / functions
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_delete_tasks_async_send
|
||||
@ -630,7 +630,7 @@ Subroutines / functions
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get8_dvector
|
||||
@ -644,7 +644,7 @@ Subroutines / functions
|
||||
Get a float vector from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get8_ivector
|
||||
@ -658,7 +658,7 @@ Subroutines / functions
|
||||
Get a vector of integers from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_dmatrix
|
||||
@ -672,7 +672,7 @@ Subroutines / functions
|
||||
Get a float vector from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_dvector
|
||||
@ -686,7 +686,7 @@ Subroutines / functions
|
||||
Get a float vector from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_i8matrix
|
||||
@ -700,7 +700,7 @@ Subroutines / functions
|
||||
Get a float vector from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_imatrix
|
||||
@ -714,7 +714,7 @@ Subroutines / functions
|
||||
Get a float vector from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_int
|
||||
@ -728,7 +728,7 @@ Subroutines / functions
|
||||
Get a vector of integers from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_int_nompi
|
||||
@ -742,7 +742,7 @@ Subroutines / functions
|
||||
Get a vector of integers from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_get_ivector
|
||||
@ -756,7 +756,7 @@ Subroutines / functions
|
||||
Get a vector of integers from the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_port
|
||||
@ -770,7 +770,7 @@ Subroutines / functions
|
||||
Return the value of the ZMQ port from the corresponding integer
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put8_dvector
|
||||
@ -784,7 +784,7 @@ Subroutines / functions
|
||||
Put a float vector on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put8_ivector
|
||||
@ -798,7 +798,7 @@ Subroutines / functions
|
||||
Put a vector of integers on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_dmatrix
|
||||
@ -812,7 +812,7 @@ Subroutines / functions
|
||||
Put a float vector on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_dvector
|
||||
@ -826,7 +826,7 @@ Subroutines / functions
|
||||
Put a float vector on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_i8matrix
|
||||
@ -840,7 +840,7 @@ Subroutines / functions
|
||||
Put a float vector on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_imatrix
|
||||
@ -854,7 +854,7 @@ Subroutines / functions
|
||||
Put a float vector on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_int
|
||||
@ -868,7 +868,7 @@ Subroutines / functions
|
||||
Put a vector of integers on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_put_ivector
|
||||
@ -882,7 +882,7 @@ Subroutines / functions
|
||||
Put a vector of integers on the qp_run scheduler
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: zmq_set_running
|
||||
|
@ -104,4 +104,12 @@ After a `read` statement there should be no comma.
|
||||
|
||||
Only standard Fortran is allowed : Intel or GNU extensions are forbidden.
|
||||
|
||||
The name of a program should be the same as the name of the file. For example,
|
||||
for the :ref:`fci` program, we have
|
||||
|
||||
.. code-block:: fortan
|
||||
|
||||
program fci
|
||||
|
||||
and the file is named :file:`fci.irp.f`.
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
0
docs/source/programs/.gitignore
vendored
Normal file
0
docs/source/programs/.gitignore
vendored
Normal file
42
docs/source/programs/cis.rst
Normal file
42
docs/source/programs/cis.rst
Normal file
@ -0,0 +1,42 @@
|
||||
.. _.cis.:
|
||||
|
||||
.. program:: cis
|
||||
|
||||
===
|
||||
cis
|
||||
===
|
||||
|
||||
|
||||
|
||||
|
||||
Configuration Interaction with Single excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy, and performs all single excitations on top of it. Disregarding spatial symmetry, it computes the `n_states` lowest eigenstates of that CI matrix. (see :option:`determinants n_states`)
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
# Ground state calculation
|
||||
|
||||
To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save the natural orbitals (see :ref:`.save_natorb.`) and re-run an :ref:`.scf.` optimization from this |MO| guess.
|
||||
|
||||
|
||||
|
||||
# Excited states calculations
|
||||
|
||||
The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`cis/cis` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`fci/fci` executable.
|
||||
|
||||
If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are.
|
||||
|
||||
# Note
|
||||
|
||||
To discard some orbitals, use the :ref:`qp_set_mo_class` command to specify:
|
||||
|
||||
* *core* orbitals which will be always doubly occupied
|
||||
|
||||
* *act* orbitals where an electron can be either excited from or to
|
||||
|
||||
* *del* orbitals which will be never occupied
|
||||
|
||||
|
||||
|
||||
File: :file:`cis/cis.irp.f`
|
38
docs/source/programs/cisd.rst
Normal file
38
docs/source/programs/cisd.rst
Normal file
@ -0,0 +1,38 @@
|
||||
.. _.cisd.:
|
||||
|
||||
.. program:: cisd
|
||||
|
||||
====
|
||||
cisd
|
||||
====
|
||||
|
||||
|
||||
Configuration Interaction with Single and Double excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
|
||||
and performs all single and double excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix (see :option:`determinants n_states`).
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
* GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf solution, do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural orbitals as a guess for the :c:func:`scf`.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single- or double-excitations. Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within the CISD space in the EZFIO folder, which can afterward be used as guess wave functions for a further multi-state fci calculation if you specify "read_wf" = True before running the fci executable (see :option:`determinants read_wf`). Also, if you specify "s2_eig" = True, the cisd will only retain states having the good value :math:`S^2` value (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Note: if you would like to discard some orbitals, use :ref:`qp_set_mo_class` to specify:
|
||||
|
||||
* "core" orbitals which will be always doubly occupied
|
||||
|
||||
* "act" orbitals where an electron can be either excited from or to
|
||||
|
||||
* "del" orbitals which will be never occupied
|
||||
|
||||
File: :file:`cisd/cisd.irp.f`
|
16
docs/source/programs/diagonalize_h.rst
Normal file
16
docs/source/programs/diagonalize_h.rst
Normal file
@ -0,0 +1,16 @@
|
||||
.. _.diagonalize_h.:
|
||||
|
||||
.. program:: diagonalize_h
|
||||
|
||||
=============
|
||||
diagonalize_h
|
||||
=============
|
||||
|
||||
|
||||
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
|
||||
|
||||
If :option:`determinants s2_eig` = True, it will retain only states
|
||||
|
||||
which corresponds to the desired value of :option:`determinants expected_s2`.
|
||||
|
||||
File: :file:`tools/diagonalize_h.irp.f`
|
50
docs/source/programs/fci.rst
Normal file
50
docs/source/programs/fci.rst
Normal file
@ -0,0 +1,50 @@
|
||||
.. _.fci.:
|
||||
|
||||
.. program:: fci
|
||||
|
||||
===
|
||||
fci
|
||||
===
|
||||
|
||||
|
||||
Selected Full Configuration Interaction with stochastic selection and PT2 .
|
||||
|
||||
This program performs a CIPSI-like selected CI using a stochastic scheme for both
|
||||
|
||||
the selection of the important Slater determinants and the computation of the PT2 correction.
|
||||
|
||||
This CIPSI-like algorithm will be performed for the "n_states" lowest states of the variational space (see :option:`determinants n_det_max`)
|
||||
|
||||
The fci program will stop when reaching at least one the two following conditions:
|
||||
|
||||
* number of Slater determinant > "n_det_max" (see :option:`determinants n_det_max`)
|
||||
|
||||
* |PT2| < "pt2_max" (see :option:`perturbation pt2_max`)
|
||||
|
||||
|
||||
|
||||
The following other options can be of interest:
|
||||
|
||||
If "read_wf" = False, it starts with a ROHF-like Slater determinant as a guess wave function.
|
||||
|
||||
If "read_wf" = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
||||
|
||||
(see :option:`determinants read_wf`)
|
||||
|
||||
If "s2_eig" = True, it will systematically add all necessary Slater determinants in order
|
||||
|
||||
to have a pure spin wave function with an :math:`S^2` value corresponding to "expected_s2".
|
||||
|
||||
(see :option:`determinants s2_eig` and :option:`determinants expected_s2`)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
For excited states calculations, it is recommended to start with a :c:func:`cis` or :c:func:`cisd` guess wave functions
|
||||
|
||||
for the "n_states", and to set "s2_eig" = True.
|
||||
|
||||
File: :file:`fci/fci.irp.f`
|
22
docs/source/programs/fcidump.rst
Normal file
22
docs/source/programs/fcidump.rst
Normal file
@ -0,0 +1,22 @@
|
||||
.. _.fcidump.:
|
||||
|
||||
.. program:: fcidump
|
||||
|
||||
=======
|
||||
fcidump
|
||||
=======
|
||||
|
||||
|
||||
Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
|
||||
|
||||
To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
|
||||
|
||||
The fcidump program supports 3 types of MO_class :
|
||||
|
||||
* the "core" orbitals which are always doubly occupied in the calculation
|
||||
|
||||
* the "del" orbitals that are never occupied in the calculation
|
||||
|
||||
* the "act" orbitals that will be occupied by a varying number of electrons
|
||||
|
||||
File: :file:`tools/fcidump.irp.f`
|
16
docs/source/programs/four_idx_transform.rst
Normal file
16
docs/source/programs/four_idx_transform.rst
Normal file
@ -0,0 +1,16 @@
|
||||
.. _.four_idx_transform.:
|
||||
|
||||
.. program:: four_idx_transform
|
||||
|
||||
==================
|
||||
four_idx_transform
|
||||
==================
|
||||
|
||||
|
||||
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
|
||||
|
||||
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
|
||||
|
||||
This program can be useful if the AO --> MO transformation is an expensive step by itself.
|
||||
|
||||
File: :file:`tools/four_idx_transform.irp.f`
|
12
docs/source/programs/ks_scf.rst
Normal file
12
docs/source/programs/ks_scf.rst
Normal file
@ -0,0 +1,12 @@
|
||||
.. _.ks_scf.:
|
||||
|
||||
.. program:: ks_scf
|
||||
|
||||
======
|
||||
ks_scf
|
||||
======
|
||||
|
||||
|
||||
Produce `Kohn_Sham` MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
|
||||
File: :file:`kohn_sham/ks_scf.irp.f`
|
12
docs/source/programs/molden.rst
Normal file
12
docs/source/programs/molden.rst
Normal file
@ -0,0 +1,12 @@
|
||||
.. _.molden.:
|
||||
|
||||
.. program:: molden
|
||||
|
||||
======
|
||||
molden
|
||||
======
|
||||
|
||||
|
||||
Produce a Molden file
|
||||
|
||||
File: :file:`tools/molden.irp.f`
|
18
docs/source/programs/print_e_conv.rst
Normal file
18
docs/source/programs/print_e_conv.rst
Normal file
@ -0,0 +1,18 @@
|
||||
.. _.print_e_conv.:
|
||||
|
||||
.. program:: print_e_conv
|
||||
|
||||
============
|
||||
print_e_conv
|
||||
============
|
||||
|
||||
|
||||
program that prints in a human readable format the convergence of the CIPSI algorithm.
|
||||
|
||||
for all istate, this program produces
|
||||
|
||||
* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
|
||||
|
||||
* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
||||
|
||||
File: :file:`tools/print_e_conv.irp.f`
|
18
docs/source/programs/print_wf.rst
Normal file
18
docs/source/programs/print_wf.rst
Normal file
@ -0,0 +1,18 @@
|
||||
.. _.print_wf.:
|
||||
|
||||
.. program:: print_wf
|
||||
|
||||
========
|
||||
print_wf
|
||||
========
|
||||
|
||||
|
||||
Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization.
|
||||
|
||||
It also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
|
||||
and a first-order perturbative analysis of the wave function.
|
||||
|
||||
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
|
||||
|
||||
File: :file:`tools/print_wf.irp.f`
|
18
docs/source/programs/pt2.rst
Normal file
18
docs/source/programs/pt2.rst
Normal file
@ -0,0 +1,18 @@
|
||||
.. _.pt2.:
|
||||
|
||||
.. program:: pt2
|
||||
|
||||
===
|
||||
pt2
|
||||
===
|
||||
|
||||
|
||||
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
|
||||
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
||||
|
||||
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
||||
|
||||
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
||||
|
||||
File: :file:`fci/pt2.irp.f`
|
12
docs/source/programs/rs_ks_scf.rst
Normal file
12
docs/source/programs/rs_ks_scf.rst
Normal file
@ -0,0 +1,12 @@
|
||||
.. _.rs_ks_scf.:
|
||||
|
||||
.. program:: rs_ks_scf
|
||||
|
||||
=========
|
||||
rs_ks_scf
|
||||
=========
|
||||
|
||||
|
||||
Produce `Range_separated_Kohn_Sham` MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
|
||||
File: :file:`kohn_sham_rs/rs_ks_scf.irp.f`
|
20
docs/source/programs/save_natorb.rst
Normal file
20
docs/source/programs/save_natorb.rst
Normal file
@ -0,0 +1,20 @@
|
||||
.. _.save_natorb.:
|
||||
|
||||
.. program:: save_natorb
|
||||
|
||||
===========
|
||||
save_natorb
|
||||
===========
|
||||
|
||||
|
||||
Save natural MOs into the EZFIO
|
||||
|
||||
This program reads the wave function stored in the EZFIO folder,
|
||||
|
||||
extracts the corresponding natural orbitals and set them as the new MOs
|
||||
|
||||
If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
||||
|
||||
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
|
||||
|
||||
File: :file:`tools/save_natorb.irp.f`
|
16
docs/source/programs/save_one_e_dm.rst
Normal file
16
docs/source/programs/save_one_e_dm.rst
Normal file
@ -0,0 +1,16 @@
|
||||
.. _.save_one_e_dm.:
|
||||
|
||||
.. program:: save_one_e_dm
|
||||
|
||||
=============
|
||||
save_one_e_dm
|
||||
=============
|
||||
|
||||
|
||||
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
||||
|
||||
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
|
||||
|
||||
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
|
||||
File: :file:`tools/save_one_e_dm.irp.f`
|
18
docs/source/programs/save_ortho_mos.rst
Normal file
18
docs/source/programs/save_ortho_mos.rst
Normal file
@ -0,0 +1,18 @@
|
||||
.. _.save_ortho_mos.:
|
||||
|
||||
.. program:: save_ortho_mos
|
||||
|
||||
==============
|
||||
save_ortho_mos
|
||||
==============
|
||||
|
||||
|
||||
Save orthonormalized MOs in the EZFIO.
|
||||
|
||||
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
|
||||
|
||||
and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
|
||||
|
||||
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
|
||||
|
||||
File: :file:`tools/save_ortho_mos.irp.f`
|
18
docs/source/programs/scf.rst
Normal file
18
docs/source/programs/scf.rst
Normal file
@ -0,0 +1,18 @@
|
||||
.. _.scf.:
|
||||
|
||||
.. program:: scf
|
||||
|
||||
===
|
||||
scf
|
||||
===
|
||||
|
||||
|
||||
Produce `Hartree_Fock` |MOs|
|
||||
|
||||
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
|
||||
output: hartree_fock.energy
|
||||
|
||||
optional: mo_basis.mo_coef
|
||||
|
||||
File: :file:`hartree_fock/scf.irp.f`
|
12
docs/source/programs/write_integrals_erf.rst
Normal file
12
docs/source/programs/write_integrals_erf.rst
Normal file
@ -0,0 +1,12 @@
|
||||
.. _.write_integrals_erf.:
|
||||
|
||||
.. program:: write_integrals_erf
|
||||
|
||||
===================
|
||||
write_integrals_erf
|
||||
===================
|
||||
|
||||
|
||||
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
||||
|
||||
File: :file:`tools/write_integrals_erf.irp.f`
|
@ -9,3 +9,11 @@ Index of commands
|
||||
qp_*
|
||||
|
||||
|
||||
Index of programs
|
||||
=================
|
||||
|
||||
.. toctree::
|
||||
:maxdepth: 1
|
||||
:glob:
|
||||
/programs/*
|
||||
|
||||
|
@ -112,6 +112,7 @@ function qp()
|
||||
|
||||
"prompt")
|
||||
shift
|
||||
python2 $QP_ROOT/scripts/hello.py
|
||||
function _check_ezfio() {
|
||||
if [[ -d ${EZFIO_FILE} ]] ; then
|
||||
printf "\e[0;32m|${EZFIO_FILE}>\e[m"
|
||||
@ -240,7 +241,7 @@ _qp_Complete()
|
||||
then
|
||||
|
||||
case "${prev2}" in
|
||||
"set"|has|get)
|
||||
set|has|get)
|
||||
if [[ ${prev} == "qp" ]] ; then
|
||||
COMPREPLY=( $(compgen -W "plugins set set_frozen_core set_mo_class" -- $cur ) )
|
||||
elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
|
||||
@ -266,7 +267,7 @@ _qp_Complete()
|
||||
return 0
|
||||
;;
|
||||
set|has|get)
|
||||
COMPREPLY=( $(compgen -d "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
|
||||
COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
|
||||
return 0
|
||||
;;
|
||||
edit)
|
||||
|
71
man/cis.1
Normal file
71
man/cis.1
Normal file
@ -0,0 +1,71 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Configuration Interaction with Single excitations.
|
||||
.sp
|
||||
This program takes a reference Slater determinant of ROHF\-like occupancy, and performs all single excitations on top of it. Disregarding spatial symmetry, it computes the \fIn_states\fP lowest eigenstates of that CI matrix. (see \fBdeterminants n_states\fP)
|
||||
.sp
|
||||
This program can be useful in many cases:
|
||||
.sp
|
||||
# Ground state calculation
|
||||
.sp
|
||||
To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_fock module), then a \fI\%cis\fP, save the natural orbitals (see \&.save_natorb.) and re\-run an \&.scf. optimization from this MO guess.
|
||||
.sp
|
||||
# Excited states calculations
|
||||
.sp
|
||||
The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a cis/cis will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the fci/fci executable.
|
||||
.sp
|
||||
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see \fBdeterminants expected_s2\fP). Otherwise, the CIS will take the lowest \fBdeterminants n_states\fP, whatever multiplicity they are.
|
||||
.sp
|
||||
# Note
|
||||
.sp
|
||||
To discard some orbitals, use the qp_set_mo_class command to specify:
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
\fIcore\fP orbitals which will be always doubly occupied
|
||||
.IP \(bu 2
|
||||
\fIact\fP orbitals where an electron can be either excited from or to
|
||||
.IP \(bu 2
|
||||
\fIdel\fP orbitals which will be never occupied
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBcis/cis.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
67
man/cisd.1
Normal file
67
man/cisd.1
Normal file
@ -0,0 +1,67 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Configuration Interaction with Single and Double excitations.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
This program takes a reference Slater determinant of ROHF\-like occupancy,
|
||||
.sp
|
||||
and performs all single and double excitations on top of it, disregarding spatial symmetry and compute the “n_states” lowest eigenstates of that CI matrix (see \fBdeterminants n_states\fP).
|
||||
.sp
|
||||
This program can be useful in many cases:
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
GROUND STATE CALCULATION: if even after a \fBcis()\fP calculation, natural orbitals (see \fBsave_natorb()\fP) and then \fBscf()\fP optimization, you are not sure to have the lowest scf solution, do the same strategy with the \fBcisd()\fP executable instead of the \fBcis()\fP\ exectuable to generate the natural orbitals as a guess for the \fBscf()\fP\&.
|
||||
.IP \(bu 2
|
||||
EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single\- or double\-excitations. Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within the CISD space in the EZFIO folder, which can afterward be used as guess wave functions for a further multi\-state fci calculation if you specify “read_wf” = True before running the fci executable (see \fBdeterminants read_wf\fP). Also, if you specify “s2_eig” = True, the cisd will only retain states having the good value S^2 value (see \fBdeterminants expected_s2\fP and \fBdeterminants s2_eig\fP). If “s2_eig” = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
.UNINDENT
|
||||
.sp
|
||||
Note: if you would like to discard some orbitals, use qp_set_mo_class to specify:
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
“core” orbitals which will be always doubly occupied
|
||||
.IP \(bu 2
|
||||
“act” orbitals where an electron can be either excited from or to
|
||||
.IP \(bu 2
|
||||
“del” orbitals which will be never occupied
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBcisd/cisd.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
49
man/diagonalize_h.1
Normal file
49
man/diagonalize_h.1
Normal file
@ -0,0 +1,49 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Program that extracts the \fBdeterminants n_states\fP lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
If \fBdeterminants s2_eig\fP = True, it will retain only states
|
||||
.sp
|
||||
which corresponds to the desired value of \fBdeterminants expected_s2\fP\&.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBtools/diagonalize_h.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
77
man/fci.1
Normal file
77
man/fci.1
Normal file
@ -0,0 +1,77 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Selected Full Configuration Interaction with stochastic selection and PT2 .
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
This program performs a CIPSI\-like selected CI using a stochastic scheme for both
|
||||
.sp
|
||||
the selection of the important Slater determinants and the computation of the PT2 correction.
|
||||
.sp
|
||||
This CIPSI\-like algorithm will be performed for the “n_states” lowest states of the variational space (see \fBdeterminants n_det_max\fP)
|
||||
.sp
|
||||
The fci program will stop when reaching at least one the two following conditions:
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
number of Slater determinant > “n_det_max” (see \fBdeterminants n_det_max\fP)
|
||||
.IP \(bu 2
|
||||
PT2 < “pt2_max” (see \fBperturbation pt2_max\fP)
|
||||
.UNINDENT
|
||||
.sp
|
||||
The following other options can be of interest:
|
||||
.sp
|
||||
If “read_wf” = False, it starts with a ROHF\-like Slater determinant as a guess wave function.
|
||||
.sp
|
||||
If “read_wf” = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
||||
.sp
|
||||
(see \fBdeterminants read_wf\fP)
|
||||
.sp
|
||||
If “s2_eig” = True, it will systematically add all necessary Slater determinants in order
|
||||
.sp
|
||||
to have a pure spin wave function with an S^2 value corresponding to “expected_s2”.
|
||||
.sp
|
||||
(see \fBdeterminants s2_eig\fP and \fBdeterminants expected_s2\fP)
|
||||
.sp
|
||||
For excited states calculations, it is recommended to start with a \fBcis()\fP or \fBcisd()\fP guess wave functions
|
||||
.sp
|
||||
for the “n_states”, and to set “s2_eig” = True.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBfci/fci.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
57
man/fcidump.1
Normal file
57
man/fcidump.1
Normal file
@ -0,0 +1,57 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Produce a regular FCIDUMP file from the MOs stored in the \fI\%EZFIO\fP folder.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
To specify an active space, the class of the mos have to set in the \fI\%EZFIO\fP folder (see qp_set_mo_class).
|
||||
.sp
|
||||
The fcidump program supports 3 types of MO_class :
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
the “core” orbitals which are always doubly occupied in the calculation
|
||||
.IP \(bu 2
|
||||
the “del” orbitals that are never occupied in the calculation
|
||||
.IP \(bu 2
|
||||
the “act” orbitals that will be occupied by a varying number of electrons
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBtools/fcidump.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
49
man/four_idx_transform.1
Normal file
49
man/four_idx_transform.1
Normal file
@ -0,0 +1,49 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
4\-index transformation of two\-electron integrals from AO to MO integrals.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
This program will compute the two\-electron integrals on the MO basis and store it into the \fI\%EZFIO\fP folder.
|
||||
.sp
|
||||
This program can be useful if the AO –> MO transformation is an expensive step by itself.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBtools/four_idx_transform.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
42
man/ks_scf.1
Normal file
42
man/ks_scf.1
Normal file
@ -0,0 +1,42 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Produce \fIKohn_Sham\fP MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
.sp
|
||||
File: \fBkohn_sham/ks_scf.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
42
man/molden.1
Normal file
42
man/molden.1
Normal file
@ -0,0 +1,42 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Produce a Molden file
|
||||
.sp
|
||||
File: \fBtools/molden.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
53
man/print_e_conv.1
Normal file
53
man/print_e_conv.1
Normal file
@ -0,0 +1,53 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
program that prints in a human readable format the convergence of the CIPSI algorithm.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
for all istate, this program produces
|
||||
.INDENT 0.0
|
||||
.IP \(bu 2
|
||||
a file “EZFIO.istate.conv” containing the variational and var+PT2 energies as a function of N_det
|
||||
.IP \(bu 2
|
||||
for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBtools/print_e_conv.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
51
man/print_wf.1
Normal file
51
man/print_wf.1
Normal file
@ -0,0 +1,51 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Print the ground state wave function stored in the \fI\%EZFIO\fP folder in the intermediate normalization.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
It also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
.sp
|
||||
and a first\-order perturbative analysis of the wave function.
|
||||
.sp
|
||||
If the wave function strongly deviates from the first\-order analysis, something funny is going on :)
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBtools/print_wf.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
83
man/printing.1
Normal file
83
man/printing.1
Normal file
@ -0,0 +1,83 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Once obtained the near FCI energy, one can also take a closer look at the wave function stored in the \fI\%EZFIO\fP database.
|
||||
If the wave function contains less than 10^4 determinants, you can directly read it with the
|
||||
qp_edit command. Just run
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_edit file.ezfio
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
\fBIMPORTANT:\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
The qp_edit mode virtually makes human\-friendly the architecture of the \fI\%EZFIO\fP database
|
||||
through \fIvim\fP\-like editor.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Then, look for the word “hand” when you are in the qp_edit mode. If the research is negative,
|
||||
then it means that the wave function stored in the \fI\%EZFIO\fP database is too large to be edited
|
||||
interactively in qp_edit mode. An alternative is to use the \fBprint_wf\fP command:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
This program will, by default, print out the first 10^4 determinants whatever the size of the wave function stored in the \fI\%EZFIO\fP folder. If you want to change the number of printed Slater determinants, just change the \fBdeterminants n_det_print_wf\fP keyword using the qp_edit tool.
|
||||
.sp
|
||||
\fBSEE ALSO:\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
The documentation of the print_wf program.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
51
man/pt2.1
Normal file
51
man/pt2.1
Normal file
@ -0,0 +1,51 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
This programs runs the stochastic PT2 correction on all “n_states” wave function stored in the EZFIO folder (see \fBdeterminant n_states\fP).
|
||||
.sp
|
||||
The option for the PT2 correction are the “pt2_relative_error” which is the relative stochastic
|
||||
.sp
|
||||
error on the PT2 to reach before stopping the stochastic sampling. (see \fBperturbation pt2_relative_error\fP)
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
File: \fBfci/pt2.irp.f\fP
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2018, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
@ -32,31 +32,35 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
..
|
||||
.sp
|
||||
This Python script uses the \fI\%resultsFile\fP Python library to gather the
|
||||
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and
|
||||
puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary in the
|
||||
output file : the run needs to be a single point HF, DFT or CAS SCF\&.
|
||||
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and puts
|
||||
this data in an \fI\%EZFIO\fP database. Some constraints are necessary in the output
|
||||
file : the run needs to be a single point HF, DFT or CAS SCF\&.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_convert_output_to_ezfio <FILE.out> [\-o <EZFIO_DIRECTORY>]
|
||||
qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-o <EZFIO_DIRECTORY>
|
||||
Renames the \fI\%EZFIO\fP directory. If this option is not present, the default
|
||||
name fill be \fB<FILE.out>.ezfio\fP
|
||||
.B \-o, \-\-output=EZFIO_DIR
|
||||
Renames the \fI\%EZFIO\fP directory. If this option is not present, the default
|
||||
name fill be \fBFILE.ezfio\fP
|
||||
.UNINDENT
|
||||
.sp
|
||||
\fBNOTE:\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
The following keywords are necessary for Gaussian
|
||||
All the parameters of the wave functgion need to be presente in the output
|
||||
file : complete description of the AO basis set, full set of molecular
|
||||
orbitals, etc.
|
||||
.sp
|
||||
The following keywords are necessary for GAU$$IAN
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
||||
.
|
||||
@ -39,17 +39,20 @@ This command creates an \fI\%EZFIO\fP directory from a standard \fIxyz\fP file o
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio_from_xyz [FLAGS] (<xyz_file> | <zmt_file>)
|
||||
Flags :
|
||||
\-b [\-au] [\-c int] [\-cart] [\-d float]
|
||||
[\-m int] [\-o file] [\-p string] [\-help]
|
||||
qp_create_ezfio_from_xyz [\-a] \-b <string> [\-c <int>] [\-d <float>]
|
||||
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-b <basis_name>
|
||||
.B \-a, \-\-au
|
||||
If present, input geometry is in atomic units.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-b, \-\-basis=<string>
|
||||
Name of basis set. The basis set is defined as a single string if all the
|
||||
atoms are taken from the same basis set, otherwise specific elements can be
|
||||
defined as follows:
|
||||
@ -66,46 +69,47 @@ defined as follows:
|
||||
.UNINDENT
|
||||
.sp
|
||||
By default, the basis set is obtained from the local database of the \fIQuantum Package\fP\&.
|
||||
This option is mandatory.
|
||||
.sp
|
||||
If \fB<string>\fP is set to \fBshow\fP, the list of all available basis sets is
|
||||
displayed.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-au
|
||||
If present, input geometry is in atomic units.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-c <float>
|
||||
.B \-c, \-\-charge=<int>
|
||||
Total charge of the molecule. Default is 0.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-cart
|
||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||
.B \-d, \-\-dummy=<float>
|
||||
Add dummy atoms (X) between atoms when the distance between two atoms
|
||||
is less than x \etimes \esum R_\emathrm{cov}, the covalent radii
|
||||
of the atoms. The default is x=0, so no dummy atom is added.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-d <float>
|
||||
Add dummy atoms. x * (covalent radii of the atoms)
|
||||
.B \-h, \-\-help
|
||||
Print the help text and exit
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-m <int>
|
||||
Spin multiplicity (2S+1) of the molecule. Default is 1.
|
||||
.B \-m, \-\-multiplicity=<int>
|
||||
Spin multiplicity 2S+1 of the molecule. Default is 1.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-o <EZFIO_DIRECTORY>
|
||||
.B \-o, \-\-output=EZFIO_DIR
|
||||
Name of the created \fI\%EZFIO\fP directory.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-p <string>
|
||||
Name of the pseudo\-potential
|
||||
.B \-p <string>, \-\-pseudo=<string>
|
||||
Name of the pseudo\-potential. Follows the same conventions as the basis set.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-help, \-?
|
||||
Print the help text and exit
|
||||
.B \-x, \-\-cart
|
||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM ATOMIC BASIS SETS
|
||||
.sp
|
||||
@ -124,8 +128,8 @@ qp_create_ezfio_from_xyz \-b custom.basis molecule.xyz
|
||||
.UNINDENT
|
||||
.sp
|
||||
Basis set files should be given in \fI\%GAMESS\fP format, where the full names of the
|
||||
atoms are given, and the basis sets for each element are separated by a blank line.
|
||||
Here is an example
|
||||
atoms are given, and the basis sets for each element are separated by a blank
|
||||
line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
@ -177,10 +181,10 @@ D 1
|
||||
.SH USING CUSTOM PSEUDO-POTENTIALS
|
||||
.sp
|
||||
As for the basis set, if a file with the same name as the pseudo\-potential
|
||||
exists, this file will be read.
|
||||
For example, if the file containing the custom pseudo\-potential is named
|
||||
\fBcustom.pseudo\fP, the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP
|
||||
geometry is in \fBmolecule.xyz\fP, the following command should be used
|
||||
exists, this file will be read. For example, if the file containing the custom
|
||||
pseudo\-potential is named \fBcustom.pseudo\fP, the basis set is named
|
||||
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the following
|
||||
command should be used
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
@ -193,12 +197,11 @@ qp_create_ezfio_from_xyz \-b custom.basis \-p custom.pseudo molecule.xyz
|
||||
.UNINDENT
|
||||
.sp
|
||||
Pseudo\-potential files should be given in a format very close to \fI\%GAMESS\fP
|
||||
format. The first line should be formatted as \fB%s GEN %d %d\fP where the
|
||||
first string is the chemical symbol, the first integer is the number of
|
||||
core electrons to be removed and the second integer is LMAX+1 as in \fI\%GAMESS\fP
|
||||
format.
|
||||
The pseudo\-potential for each element are separated by a blank line.
|
||||
Here is an example
|
||||
format. The first line should be formatted as \fB%s GEN %d %d\fP where the first
|
||||
string is the chemical symbol, the first integer is the number of core
|
||||
electrons to be removed and the second integer is LMAX+1 as in \fI\%GAMESS\fP format.
|
||||
The pseudo\-potential for each element are separated by a blank line. Here is
|
||||
an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
@ -32,16 +32,17 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
..
|
||||
.sp
|
||||
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
|
||||
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
|
||||
document, where each section corresponds to the corresponding \fIQuantum Package\fP module.
|
||||
The content of the file can be modified to change the input parameters. When
|
||||
the text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
||||
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
|
||||
document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
|
||||
content of the file can be modified to change the input parameters. When the
|
||||
text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
||||
.sp
|
||||
\fBNOTE:\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
The text editor which will be opened is defined by the \fBEDITOR\fP
|
||||
environment variable.
|
||||
environment variable. If this variable is not set, the \fBvi\fP
|
||||
text editor will be used by default.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
@ -58,43 +59,46 @@ determinants are not displayed.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_edit [FLAGS] <EZFIO_DIRECTORY>
|
||||
Flags :
|
||||
[\-c] [\-ndet int]
|
||||
[\-state int] [\-help]
|
||||
qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-c
|
||||
.B \-c, \-\-check
|
||||
Checks the input data
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-ndet <int>
|
||||
.B \-h, \-\-help
|
||||
Print the help text and exits
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-n, \-\-ndet=<int>
|
||||
Truncates the wavefunction to the target number of determinants
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-state <int>
|
||||
Pick the target state as a new wavefunction.
|
||||
.B \-s, \-\-state=<range>
|
||||
Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions
|
||||
as qp_set_mo_class\&. See example below.
|
||||
.UNINDENT
|
||||
.SH EXAMPLE
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-help
|
||||
Print the help text and exits
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_edit \-\-state="[1,3\-5]" test.ezfio
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Here is a short list of important control parameters :
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B read_wf
|
||||
If \fBfalse\fP, initialize the calculation with a single\-determinant wave
|
||||
function. If \fBtrue\fP, initialize the calculation with the wave function stored
|
||||
in the \fI\%EZFIO\fP directory.
|
||||
.UNINDENT
|
||||
Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
|
||||
resulting \fI\%EZFIO\fP directory has 4 states.
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
@ -31,28 +31,34 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
In some HPC facilities, the access to the internet is limited for security reasons.
|
||||
In such an environment, the installation of \fIQuantum Package\fP is sometimes very painful because
|
||||
the OCaml compiler and the libraries can’t be installed by a non\-root user.
|
||||
In some HPC facilities, the access to the internet is limited for security
|
||||
reasons. In such an environment, the installation of \fIQuantum Package\fP is sometimes very
|
||||
painful because the OCaml compiler and the libraries can’t be installed by a
|
||||
non\-root user.
|
||||
.sp
|
||||
This command creates a self\-contained binary distribution in the form of a \fItar.gz\fP file
|
||||
that can be copied on another machine.
|
||||
This command creates a self\-contained binary distribution in the form of a
|
||||
\fItar.gz\fP file that can be copied on another machine.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_export_as_tgz
|
||||
qp_export_as_tgz [\-h|\-\-help]
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-h, \-\-help
|
||||
Prints the help message
|
||||
.UNINDENT
|
||||
.sp
|
||||
\fBNOTE:\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
There can be conflicts due to the version of Glibc. The machine on which \fIQuantum Package\fP is
|
||||
There can be conflicts due to the version of glibc. The machine on which \fIQuantum Package\fP is
|
||||
compiled should be the oldest one.
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
@ -31,20 +31,20 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin repositories can
|
||||
This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin repositories can
|
||||
be downloaded, and the plugins in these repositories can be
|
||||
installed/uninstalled of created.
|
||||
installed/uninstalled or created.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_plugins list [ \-i | \-u | \-q ]
|
||||
qp_plugins list [\-i] [\-u] [\-q]
|
||||
qp_plugins download <url>
|
||||
qp_plugins install <name>...
|
||||
qp_plugins uninstall <name>
|
||||
qp_plugins create \-n <name> [\-r <repository>] [<needed_modules>...]
|
||||
qp_plugins create \-n <name> [\-r <repo>] [<needed_modules>...]
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
@ -56,17 +56,17 @@ List all the available plugins.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-i
|
||||
.B \-i, \-\-installed
|
||||
List all the \fIinstalled\fP plugins.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-u
|
||||
.B \-u, \-\-uninstalled
|
||||
List all the \fIuninstalled\fP plugins.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-q
|
||||
.B \-q, \-\-repositories
|
||||
List all the downloaded repositories.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
@ -93,19 +93,21 @@ Uninstall the plugin \fBplugin_name\fP\&.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-n <plugin_name>
|
||||
.B \-n, \-\-name=<plugin_name>
|
||||
Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-r <repository>
|
||||
.B \-r, \-\-repository=<repo>
|
||||
Specify in which repository the new plugin will be created.
|
||||
.UNINDENT
|
||||
.SH EXAMPLE
|
||||
.sp
|
||||
Let us download, install and compile some specific external plugins from \fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP .
|
||||
Let us download, install and compile some specific external plugins from
|
||||
\fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP .
|
||||
.sp
|
||||
First, download the git repo associated to these plugins. To do so, first go to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute:
|
||||
First, download the git repo associated to these plugins. To do so, first go
|
||||
to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
@ -117,8 +119,8 @@ qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
This will create in the directory \fIplugins\fP a local copy of the git repo located at the URL you indicated.
|
||||
Then, go in \fIqp_plugins_eginer/stable/\fP
|
||||
This will create in the directory \fIplugins\fP a local copy of the git repo
|
||||
located at the URL you indicated. Then, go in \fIqp_plugins_eginer/stable/\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
@ -130,8 +132,9 @@ cd qp_plugins_eginer/stable/
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
In the directory \fIstable\fP, there are many directories which all correspond to a specific plugin that have been developed
|
||||
by the person in charge of the git repo. All these plugins might use some global variables and routines contained
|
||||
In the directory \fIstable\fP, there are many directories which all correspond to a
|
||||
specific plugin that have been developed by the person in charge of the git
|
||||
repo. All these plugins might use some global variables and routines contained
|
||||
in the core modules of the \fIQuantum Package\fP\&.
|
||||
.sp
|
||||
Now let us install the plugin \fIrsdft_cipsi\fP:
|
||||
@ -146,10 +149,13 @@ qp_plugins install rsdft_cipsi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
This will link this directory to the \fIQuantum Package\fP which means that when the code will be compiled, this plugin will be compiled to and therefore
|
||||
all the executables/scripts/input keywords contained in this module will be available as if there were part of the core of the \fIQuantum Package\fP\&.
|
||||
This will link this directory to the \fIQuantum Package\fP which means that when the code will
|
||||
be compiled, this plugin will be compiled to and therefore all the
|
||||
executables/scripts/input keywords contained in this module will be available
|
||||
as if there were part of the core of the \fIQuantum Package\fP\&.
|
||||
.sp
|
||||
Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by going at the root of the \fIQuantum Package\fP directory:
|
||||
Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by going at
|
||||
the root of the \fIQuantum Package\fP directory:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
@ -162,8 +168,9 @@ ninja
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Then, if you go back to the plugin directory you just installed, you should see all the executables/scripts which have been created and
|
||||
which are now available with the \fIqp_run\fP command.
|
||||
Finally, if you go back to the plugin directory you just installed, you should see
|
||||
all the executables/scripts which have been created and which are now available
|
||||
with the \fIqp_run\fP command.
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
@ -38,8 +38,7 @@ Command used to run a calculation.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_run [\-h|\-\-help] [\-p <string>|\-\-prefix=<string>] [\-s|\-\-slave] [\-\-]
|
||||
PROGRAM EZFIO_DIR
|
||||
qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
@ -46,7 +46,7 @@ zero.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_set_frozen_core [\-q] <EZFIO_DIRECTORY>
|
||||
qp_set_frozen_core [\-q] EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
@ -67,49 +67,42 @@ can be used.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_set_mo_class [FLAGS] <EZFIO_DIRECTORY>
|
||||
Flags:
|
||||
[\-act range] [\-core range] [\-del range]
|
||||
[\-inact range] [\-q] [\-virt range]
|
||||
[\-help]
|
||||
qp_set_mo_class [\-a <range>] [\-c <range>] [\-d <range>] [\-h] [\-i <range>]
|
||||
[\-q] [\-v <range>] [\-\-] EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-act <range>
|
||||
.B \-a, \-\-act=<range>
|
||||
Range of active orbitals
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-core <range>
|
||||
.B \-c, \-\-core=<range>
|
||||
Range of core orbitals
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-del <range>
|
||||
.B \-d, \-\-del=<range>
|
||||
Range of deleted orbitals
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-inact <range>
|
||||
.B \-i, \-\-inact=<range>
|
||||
Range of inactive orbitals
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-q
|
||||
Query: print the current masks
|
||||
.B \-q, \-\-query
|
||||
Print the MO classes
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-virt <range>
|
||||
.B \-v, \-\-virt=<range>
|
||||
Range of virtual orbitals
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-help, \-?
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user