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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* 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 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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* 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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# Tests:
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@ -60,4 +60,9 @@ Refaire les benchmarks
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# Toto
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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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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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13
bin/qpsh
13
bin/qpsh
@ -2,17 +2,12 @@
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export QP_ROOT=$(dirname $0)/..
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export QP_ROOT=$(dirname $0)/..
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python2 ${QP_ROOT}/scripts/hello.py
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bash --init-file <(cat << EOF
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echo ""
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[[ -f /etc/bashrc ]] && source /etc/bashrc
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echo " -- Quantum Package Shell -- "
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source ${QP_ROOT}/quantum_package.rc
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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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qp prompt
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EOF
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EOF
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)
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) -i $@
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4
configure
vendored
4
configure
vendored
@ -3,7 +3,7 @@
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# Quantum Package configuration script
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# Quantum Package configuration script
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#
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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 -- "$TEMP"
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eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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@ -62,7 +62,7 @@ function execute () {
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PACKAGES=""
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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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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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case "$1" in
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-c|--config)
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-c|--config)
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case "$2" in
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case "$2" in
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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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* 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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* option provider :option:`name_of_module provider`
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* subroutine :c:func:`my_subroutine`
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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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from __future__ import print_function
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import os
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import os
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import sys
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import ConfigParser
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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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def generate_modules(abs_module, entities):
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MODULE = os.path.split(abs_module)[-1]
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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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rst += [ ".. option:: %s\n"%(section), doc, default ]
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providers = []
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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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for k in sorted(entities.keys()):
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e = entities[k]
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e = entities[k]
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if e["module"].lower() == module.lower():
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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 "/" not in e["file"] and e["file"] != "ezfio_interface.irp.f":
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if e["type"] == 's':
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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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elif e["type"] == 'p':
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providers.append(e)
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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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if providers:
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rst += [ "", "Providers", "---------", "" ]
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rst += [ "", "Providers", "---------", "" ]
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for p in 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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if subroutines:
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rst += [ "", "Subroutines / functions", "-----------------------", "" ]
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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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rst += [ """
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.. c:function:: %s
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.. c:function:: %s
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@ -93,11 +112,22 @@ def generate_modules(abs_module, entities):
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) ]
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) ]
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rst_file = os.path.join('modules',module+".rst")
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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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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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def generate_providers(abs_module):
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def generate_providers(abs_module):
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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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filename = os.path.join("users_guide",name)
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man_pages.append( (filename, name, qpdoc, [author], 1) )
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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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# -- Options for Texinfo output ----------------------------------------------
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@ -395,7 +395,7 @@ Providers
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File: :file:`selection.irp.f`
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File: :file:`selection.irp.f`
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Weights in the state-average calculation of the density matrix
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Weights used in the selection criterion
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@ -56,53 +56,16 @@ EZFIO parameters
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Programs
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--------
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* :ref:`cis`
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Subroutines / functions
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Subroutines / functions
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-----------------------
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-----------------------
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.. c:function:: cis
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.. code:: text
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subroutine cis
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File: :file:`cis.irp.f`
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Configuration Interaction with Single excitations.
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This program takes a reference Slater determinant of ROHF-like occupancy,
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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`)
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This program can be useful in many cases:
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* 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
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* 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.
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Note: if you would like to discard some orbitals, use :ref:`qp_set_mo_class` to specify:
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* "core" orbitals which will be always doubly occupied
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* "act" orbitals where an electron can be either excited from or to
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* "del" orbitals which will be never occupied
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.. c:function:: h_apply_cis
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.. c:function:: h_apply_cis
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.. code:: text
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.. code:: text
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@ -54,51 +54,16 @@ EZFIO parameters
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Programs
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--------
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* :ref:`cisd`
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Subroutines / functions
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Subroutines / functions
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-----------------------
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-----------------------
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.. c:function:: cisd
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.. code:: text
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subroutine cisd
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File: :file:`cisd.irp.f`
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Configuration Interaction with Single and Double excitations.
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This program takes a reference Slater determinant of ROHF-like occupancy,
|
|
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|
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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`).
|
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This program can be useful in many cases:
|
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|
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* 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`.
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* 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.
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Note: if you would like to discard some orbitals, use :ref:`qp_set_mo_class` to specify:
|
|
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* "core" orbitals which will be always doubly occupied
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* "act" orbitals where an electron can be either excited from or to
|
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* "del" orbitals which will be never occupied
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.. c:function:: h_apply_cisd
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.. c:function:: h_apply_cisd
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.. code:: text
|
.. code:: text
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|
@ -69,9 +69,9 @@ EZFIO parameters
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|
|
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.. option:: used_weight
|
.. option:: used_weight
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0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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Default: 0
|
Default: 1
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.. option:: threshold_generators
|
.. option:: threshold_generators
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@ -35,6 +35,38 @@ Providers
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---------
|
---------
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.. c:var:: ao_effective_one_e_potential
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|
.. code:: text
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double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
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double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
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|
File: :file:`effective_pot.irp.f`
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|
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`
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||||||
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||||||
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||||||
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.. c:var:: ao_effective_one_e_potential_without_kin
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||||||
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.. code:: text
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||||||
|
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|
double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
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double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
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|
File: :file:`effective_pot.irp.f`
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|
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|
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`
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||||||
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||||||
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.. c:var:: aos_dsr_vc_alpha_pbe_w
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.. c:var:: aos_dsr_vc_alpha_pbe_w
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.. code:: text
|
.. code:: text
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@ -71,6 +71,12 @@ EZFIO parameters
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Programs
|
||||||
|
--------
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||||||
|
|
||||||
|
* :ref:`fci`
|
||||||
|
* :ref:`pt2`
|
||||||
|
|
||||||
Providers
|
Providers
|
||||||
---------
|
---------
|
||||||
|
|
||||||
@ -93,78 +99,6 @@ 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`)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: save_energy
|
.. c:function:: save_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -33,6 +33,33 @@ 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_coef_sorted_gen
|
.. c:var:: psi_coef_sorted_gen
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -48,6 +75,20 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. 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
|
.. c:var:: psi_det_sorted_gen
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -76,3 +117,29 @@ Providers
|
|||||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
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
|
||||||
|
|
||||||
|
|
||||||
|
@ -59,6 +59,11 @@ EZFIO parameters
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Programs
|
||||||
|
--------
|
||||||
|
|
||||||
|
* :ref:`scf`
|
||||||
|
|
||||||
Providers
|
Providers
|
||||||
---------
|
---------
|
||||||
|
|
||||||
@ -211,23 +216,3 @@ Subroutines / functions
|
|||||||
Run SCF calculation
|
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
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -48,109 +48,15 @@ To start a calculation from scratch, the simplest way is to remove the
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Programs
|
||||||
|
--------
|
||||||
|
|
||||||
|
* :ref:`ks_scf`
|
||||||
|
|
||||||
Providers
|
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.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ks_energy
|
.. c:var:: ks_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -168,81 +74,16 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_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.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. 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
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: check_coherence_functional
|
.. c:function:: ks_cf
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine check_coherence_functional
|
subroutine ks_cf
|
||||||
|
|
||||||
File: :file:`ks_scf.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: srs_ks_cf
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine srs_ks_cf
|
|
||||||
|
|
||||||
File: :file:`ks_scf.irp.f`
|
File: :file:`ks_scf.irp.f`
|
||||||
|
|
||||||
|
@ -56,10 +56,131 @@ EZFIO parameters
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Programs
|
||||||
|
--------
|
||||||
|
|
||||||
|
* :ref:`rs_ks_scf`
|
||||||
|
|
||||||
Providers
|
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_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
|
.. c:var:: rs_ks_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -77,19 +198,53 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: trace_potential_xc
|
||||||
|
|
||||||
|
.. 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:: 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
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: rs_ks_scf
|
.. c:function:: check_coherence_functional
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine rs_ks_scf
|
subroutine check_coherence_functional
|
||||||
|
|
||||||
File: :file:`rs_ks_scf.irp.f`
|
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
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -92,7 +92,7 @@ EZFIO parameters
|
|||||||
|
|
||||||
Stop stochastic |PT2| when the relative error is smaller than `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
|
.. option:: correlation_energy_ratio_max
|
||||||
|
|
||||||
@ -102,12 +102,6 @@ EZFIO parameters
|
|||||||
|
|
||||||
Default: 1.00
|
Default: 1.00
|
||||||
|
|
||||||
.. option:: h0_type
|
|
||||||
|
|
||||||
Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
|
|
||||||
|
|
||||||
Default: EN
|
|
||||||
|
|
||||||
|
|
||||||
Providers
|
Providers
|
||||||
---------
|
---------
|
||||||
@ -127,6 +121,19 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. 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
|
.. c:var:: max_exc_pert
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -12,74 +12,3 @@ Include this module for single reference methods.
|
|||||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
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
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -12,125 +12,25 @@ Useful tools are grouped in this module.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Programs
|
||||||
|
--------
|
||||||
|
|
||||||
|
* :ref:`diagonalize_h`
|
||||||
|
* :ref:`fcidump`
|
||||||
|
* :ref:`four_idx_transform`
|
||||||
|
* :ref:`molden`
|
||||||
|
* :ref:`print_e_conv`
|
||||||
|
* :ref:`print_wf`
|
||||||
|
* :ref:`save_natorb`
|
||||||
|
* :ref:`save_one_e_dm`
|
||||||
|
* :ref:`save_ortho_mos`
|
||||||
|
* :ref:`write_integrals_erf`
|
||||||
|
|
||||||
Subroutines / functions
|
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 :)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: routine
|
.. c:function:: routine
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -173,66 +73,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. 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
|
.. c:function:: write_ao_basis
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -261,20 +101,6 @@ 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
|
.. c:function:: write_intro_gamess
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -104,4 +104,12 @@ After a `read` statement there should be no comma.
|
|||||||
|
|
||||||
Only standard Fortran is allowed : Intel or GNU extensions are forbidden.
|
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`.
|
||||||
|
|
||||||
|
@ -26,6 +26,8 @@ Index of Providers
|
|||||||
* :c:data:`ao_dipole_x`
|
* :c:data:`ao_dipole_x`
|
||||||
* :c:data:`ao_dipole_y`
|
* :c:data:`ao_dipole_y`
|
||||||
* :c:data:`ao_dipole_z`
|
* :c:data:`ao_dipole_z`
|
||||||
|
* :c:data:`ao_effective_one_e_potential`
|
||||||
|
* :c:data:`ao_effective_one_e_potential_without_kin`
|
||||||
* :c:data:`ao_expo`
|
* :c:data:`ao_expo`
|
||||||
* :c:data:`ao_expo_ordered`
|
* :c:data:`ao_expo_ordered`
|
||||||
* :c:data:`ao_expo_ordered_transp`
|
* :c:data:`ao_expo_ordered_transp`
|
||||||
@ -1090,6 +1092,8 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`iset_order_big`
|
* :c:func:`iset_order_big`
|
||||||
* :c:func:`isort`
|
* :c:func:`isort`
|
||||||
* :c:func:`knowles_function`
|
* :c:func:`knowles_function`
|
||||||
|
* :c:func:`ks_cf`
|
||||||
|
* :c:func:`ks_scf`
|
||||||
* :c:func:`lapack_diag`
|
* :c:func:`lapack_diag`
|
||||||
* :c:func:`lapack_diagd`
|
* :c:func:`lapack_diagd`
|
||||||
* :c:func:`list_to_bitstring`
|
* :c:func:`list_to_bitstring`
|
||||||
@ -1289,7 +1293,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`spin_det_search_key`
|
* :c:func:`spin_det_search_key`
|
||||||
* :c:func:`splash_pq`
|
* :c:func:`splash_pq`
|
||||||
* :c:func:`spot_isinwf`
|
* :c:func:`spot_isinwf`
|
||||||
* :c:func:`srs_ks_cf`
|
|
||||||
* :c:func:`step_function_becke`
|
* :c:func:`step_function_becke`
|
||||||
* :c:func:`svd`
|
* :c:func:`svd`
|
||||||
* :c:func:`switch_qp_run_to_master`
|
* :c:func:`switch_qp_run_to_master`
|
||||||
@ -1325,7 +1328,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`write_geometry`
|
* :c:func:`write_geometry`
|
||||||
* :c:func:`write_git_log`
|
* :c:func:`write_git_log`
|
||||||
* :c:func:`write_int`
|
* :c:func:`write_int`
|
||||||
* :c:func:`write_integrals`
|
* :c:func:`write_integrals_erf`
|
||||||
* :c:func:`write_intro_gamess`
|
* :c:func:`write_intro_gamess`
|
||||||
* :c:func:`write_mo_basis`
|
* :c:func:`write_mo_basis`
|
||||||
* :c:func:`write_spindeterminants`
|
* :c:func:`write_spindeterminants`
|
||||||
|
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_*
|
qp_*
|
||||||
|
|
||||||
|
|
||||||
|
Index of programs
|
||||||
|
=================
|
||||||
|
|
||||||
|
.. toctree::
|
||||||
|
:maxdepth: 1
|
||||||
|
:glob:
|
||||||
|
/programs/*
|
||||||
|
|
||||||
|
@ -112,6 +112,7 @@ function qp()
|
|||||||
|
|
||||||
"prompt")
|
"prompt")
|
||||||
shift
|
shift
|
||||||
|
python2 $QP_ROOT/scripts/hello.py
|
||||||
function _check_ezfio() {
|
function _check_ezfio() {
|
||||||
if [[ -d ${EZFIO_FILE} ]] ; then
|
if [[ -d ${EZFIO_FILE} ]] ; then
|
||||||
printf "\e[0;32m|${EZFIO_FILE}>\e[m"
|
printf "\e[0;32m|${EZFIO_FILE}>\e[m"
|
||||||
@ -240,7 +241,7 @@ _qp_Complete()
|
|||||||
then
|
then
|
||||||
|
|
||||||
case "${prev2}" in
|
case "${prev2}" in
|
||||||
"set"|has|get)
|
set|has|get)
|
||||||
if [[ ${prev} == "qp" ]] ; then
|
if [[ ${prev} == "qp" ]] ; then
|
||||||
COMPREPLY=( $(compgen -W "plugins set set_frozen_core set_mo_class" -- $cur ) )
|
COMPREPLY=( $(compgen -W "plugins set set_frozen_core set_mo_class" -- $cur ) )
|
||||||
elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
|
elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
|
||||||
@ -266,7 +267,7 @@ _qp_Complete()
|
|||||||
return 0
|
return 0
|
||||||
;;
|
;;
|
||||||
set|has|get)
|
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
|
return 0
|
||||||
;;
|
;;
|
||||||
edit)
|
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.
|
.\" 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
|
.SH NAME
|
||||||
configure \- | Quantum Package >
|
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.
|
.\" 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
|
.SH NAME
|
||||||
excited_states \- | Quantum Package >
|
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.
|
.\" 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
|
.SH NAME
|
||||||
interfaces \- | Quantum Package >
|
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.
|
.\" 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
|
.SH NAME
|
||||||
natural_orbitals \- | Quantum Package >
|
natural_orbitals \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
plugins \- | Quantum Package >
|
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.
|
.\" 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
|
.SH NAME
|
||||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,31 +32,35 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.sp
|
.sp
|
||||||
This Python script uses the \fI\%resultsFile\fP Python library to gather the
|
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
|
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and puts
|
||||||
puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary in the
|
this data in an \fI\%EZFIO\fP database. Some constraints are necessary in the output
|
||||||
output file : the run needs to be a single point HF, DFT or CAS SCF\&.
|
file : the run needs to be a single point HF, DFT or CAS SCF\&.
|
||||||
.SH USAGE
|
.SH USAGE
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_convert_output_to_ezfio <FILE.out> [\-o <EZFIO_DIRECTORY>]
|
qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-o <EZFIO_DIRECTORY>
|
.B \-o, \-\-output=EZFIO_DIR
|
||||||
Renames the \fI\%EZFIO\fP directory. If this option is not present, the default
|
Renames the \fI\%EZFIO\fP directory. If this option is not present, the default
|
||||||
name fill be \fB<FILE.out>.ezfio\fP
|
name fill be \fBFILE.ezfio\fP
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
\fBNOTE:\fP
|
\fBNOTE:\fP
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
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
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_create_ezfio_from_xyz [FLAGS] (<xyz_file> | <zmt_file>)
|
qp_create_ezfio_from_xyz [\-a] \-b <string> [\-c <int>] [\-d <float>]
|
||||||
Flags :
|
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
|
||||||
\-b [\-au] [\-c int] [\-cart] [\-d float]
|
|
||||||
[\-m int] [\-o file] [\-p string] [\-help]
|
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.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
|
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
|
atoms are taken from the same basis set, otherwise specific elements can be
|
||||||
defined as follows:
|
defined as follows:
|
||||||
@ -66,46 +69,47 @@ defined as follows:
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
By default, the basis set is obtained from the local database of the \fIQuantum Package\fP\&.
|
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
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-au
|
.B \-c, \-\-charge=<int>
|
||||||
If present, input geometry is in atomic units.
|
|
||||||
.UNINDENT
|
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-c <float>
|
|
||||||
Total charge of the molecule. Default is 0.
|
Total charge of the molecule. Default is 0.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-cart
|
.B \-d, \-\-dummy=<float>
|
||||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
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
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-d <float>
|
.B \-h, \-\-help
|
||||||
Add dummy atoms. x * (covalent radii of the atoms)
|
Print the help text and exit
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-m <int>
|
.B \-m, \-\-multiplicity=<int>
|
||||||
Spin multiplicity (2S+1) of the molecule. Default is 1.
|
Spin multiplicity 2S+1 of the molecule. Default is 1.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-o <EZFIO_DIRECTORY>
|
.B \-o, \-\-output=EZFIO_DIR
|
||||||
Name of the created \fI\%EZFIO\fP directory.
|
Name of the created \fI\%EZFIO\fP directory.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-p <string>
|
.B \-p <string>, \-\-pseudo=<string>
|
||||||
Name of the pseudo\-potential
|
Name of the pseudo\-potential. Follows the same conventions as the basis set.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-help, \-?
|
.B \-x, \-\-cart
|
||||||
Print the help text and exit
|
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.SH USING CUSTOM ATOMIC BASIS SETS
|
.SH USING CUSTOM ATOMIC BASIS SETS
|
||||||
.sp
|
.sp
|
||||||
@ -124,8 +128,8 @@ qp_create_ezfio_from_xyz \-b custom.basis molecule.xyz
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
Basis set files should be given in \fI\%GAMESS\fP format, where the full names of the
|
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.
|
atoms are given, and the basis sets for each element are separated by a blank
|
||||||
Here is an example
|
line. Here is an example
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
@ -177,10 +181,10 @@ D 1
|
|||||||
.SH USING CUSTOM PSEUDO-POTENTIALS
|
.SH USING CUSTOM PSEUDO-POTENTIALS
|
||||||
.sp
|
.sp
|
||||||
As for the basis set, if a file with the same name as the pseudo\-potential
|
As for the basis set, if a file with the same name as the pseudo\-potential
|
||||||
exists, this file will be read.
|
exists, this file will be read. For example, if the file containing the custom
|
||||||
For example, if the file containing the custom pseudo\-potential is named
|
pseudo\-potential is named \fBcustom.pseudo\fP, the basis set is named
|
||||||
\fBcustom.pseudo\fP, the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP
|
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the following
|
||||||
geometry is in \fBmolecule.xyz\fP, the following command should be used
|
command should be used
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
@ -193,12 +197,11 @@ qp_create_ezfio_from_xyz \-b custom.basis \-p custom.pseudo molecule.xyz
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
Pseudo\-potential files should be given in a format very close to \fI\%GAMESS\fP
|
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
|
format. The first line should be formatted as \fB%s GEN %d %d\fP where the first
|
||||||
first string is the chemical symbol, the first integer is the number of
|
string is the chemical symbol, the first integer is the number of core
|
||||||
core electrons to be removed and the second integer is LMAX+1 as in \fI\%GAMESS\fP
|
electrons to be removed and the second integer is LMAX+1 as in \fI\%GAMESS\fP format.
|
||||||
format.
|
The pseudo\-potential for each element are separated by a blank line. Here is
|
||||||
The pseudo\-potential for each element are separated by a blank line.
|
an example
|
||||||
Here is an example
|
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_edit \- | Quantum Package >
|
qp_edit \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -33,15 +33,16 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
.sp
|
.sp
|
||||||
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
|
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)
|
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.
|
document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
|
||||||
The content of the file can be modified to change the input parameters. When
|
content of the file can be modified to change the input parameters. When the
|
||||||
the text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
||||||
.sp
|
.sp
|
||||||
\fBNOTE:\fP
|
\fBNOTE:\fP
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
The text editor which will be opened is defined by the \fBEDITOR\fP
|
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
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
@ -58,43 +59,46 @@ determinants are not displayed.
|
|||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_edit [FLAGS] <EZFIO_DIRECTORY>
|
qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
|
||||||
Flags :
|
|
||||||
[\-c] [\-ndet int]
|
|
||||||
[\-state int] [\-help]
|
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-c
|
.B \-c, \-\-check
|
||||||
Checks the input data
|
Checks the input data
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.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
|
Truncates the wavefunction to the target number of determinants
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-state <int>
|
.B \-s, \-\-state=<range>
|
||||||
Pick the target state as a new wavefunction.
|
Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions
|
||||||
|
as qp_set_mo_class\&. See example below.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
|
.SH EXAMPLE
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.INDENT 3.5
|
||||||
.B \-help
|
.sp
|
||||||
Print the help text and exits
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp_edit \-\-state="[1,3\-5]" test.ezfio
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
Here is a short list of important control parameters :
|
Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
|
||||||
.INDENT 0.0
|
resulting \fI\%EZFIO\fP directory has 4 states.
|
||||||
.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
|
|
||||||
.SH AUTHOR
|
.SH AUTHOR
|
||||||
A. Scemama, E. Giner
|
A. Scemama, E. Giner
|
||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_export_as_tgz \- | Quantum Package >
|
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
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
..
|
..
|
||||||
.sp
|
.sp
|
||||||
In some HPC facilities, the access to the internet is limited for security reasons.
|
In some HPC facilities, the access to the internet is limited for security
|
||||||
In such an environment, the installation of \fIQuantum Package\fP is sometimes very painful because
|
reasons. In such an environment, the installation of \fIQuantum Package\fP is sometimes very
|
||||||
the OCaml compiler and the libraries can’t be installed by a non\-root user.
|
painful because the OCaml compiler and the libraries can’t be installed by a
|
||||||
|
non\-root user.
|
||||||
.sp
|
.sp
|
||||||
This command creates a self\-contained binary distribution in the form of a \fItar.gz\fP file
|
This command creates a self\-contained binary distribution in the form of a
|
||||||
that can be copied on another machine.
|
\fItar.gz\fP file that can be copied on another machine.
|
||||||
.SH USAGE
|
.SH USAGE
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_export_as_tgz
|
qp_export_as_tgz [\-h|\-\-help]
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-h, \-\-help
|
||||||
|
Prints the help message
|
||||||
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
\fBNOTE:\fP
|
\fBNOTE:\fP
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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.
|
compiled should be the oldest one.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_plugins \- | Quantum Package >
|
qp_plugins \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -33,18 +33,18 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
.sp
|
.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
|
be downloaded, and the plugins in these repositories can be
|
||||||
installed/uninstalled of created.
|
installed/uninstalled or created.
|
||||||
.SH USAGE
|
.SH USAGE
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_plugins list [ \-i | \-u | \-q ]
|
qp_plugins list [\-i] [\-u] [\-q]
|
||||||
qp_plugins download <url>
|
qp_plugins download <url>
|
||||||
qp_plugins install <name>...
|
qp_plugins install <name>...
|
||||||
qp_plugins uninstall <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
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
@ -56,17 +56,17 @@ List all the available plugins.
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-i
|
.B \-i, \-\-installed
|
||||||
List all the \fIinstalled\fP plugins.
|
List all the \fIinstalled\fP plugins.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-u
|
.B \-u, \-\-uninstalled
|
||||||
List all the \fIuninstalled\fP plugins.
|
List all the \fIuninstalled\fP plugins.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-q
|
.B \-q, \-\-repositories
|
||||||
List all the downloaded repositories.
|
List all the downloaded repositories.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
@ -93,19 +93,21 @@ Uninstall the plugin \fBplugin_name\fP\&.
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-n <plugin_name>
|
.B \-n, \-\-name=<plugin_name>
|
||||||
Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-r <repository>
|
.B \-r, \-\-repository=<repo>
|
||||||
Specify in which repository the new plugin will be created.
|
Specify in which repository the new plugin will be created.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.SH EXAMPLE
|
.SH EXAMPLE
|
||||||
.sp
|
.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
|
.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 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
@ -117,8 +119,8 @@ qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
This will create in the directory \fIplugins\fP a local copy of the git repo located at the URL you indicated.
|
This will create in the directory \fIplugins\fP a local copy of the git repo
|
||||||
Then, go in \fIqp_plugins_eginer/stable/\fP
|
located at the URL you indicated. Then, go in \fIqp_plugins_eginer/stable/\fP
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
@ -130,8 +132,9 @@ cd qp_plugins_eginer/stable/
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
In the directory \fIstable\fP, there are many directories which all correspond to a specific plugin that have been developed
|
In the directory \fIstable\fP, there are many directories which all correspond to a
|
||||||
by the person in charge of the git repo. All these plugins might use some global variables and routines contained
|
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\&.
|
in the core modules of the \fIQuantum Package\fP\&.
|
||||||
.sp
|
.sp
|
||||||
Now let us install the plugin \fIrsdft_cipsi\fP:
|
Now let us install the plugin \fIrsdft_cipsi\fP:
|
||||||
@ -146,10 +149,13 @@ qp_plugins install rsdft_cipsi
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.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
|
This will link this directory to the \fIQuantum Package\fP which means that when the code will
|
||||||
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\&.
|
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
|
.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 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
@ -162,8 +168,9 @@ ninja
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.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
|
Finally, if you go back to the plugin directory you just installed, you should see
|
||||||
which are now available with the \fIqp_run\fP command.
|
all the executables/scripts which have been created and which are now available
|
||||||
|
with the \fIqp_run\fP command.
|
||||||
.SH AUTHOR
|
.SH AUTHOR
|
||||||
A. Scemama, E. Giner
|
A. Scemama, E. Giner
|
||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_run \- | Quantum Package >
|
qp_run \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -38,8 +38,7 @@ Command used to run a calculation.
|
|||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_run [\-h|\-\-help] [\-p <string>|\-\-prefix=<string>] [\-s|\-\-slave] [\-\-]
|
qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR
|
||||||
PROGRAM EZFIO_DIR
|
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_set_frozen_core \- | Quantum Package >
|
qp_set_frozen_core \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -46,7 +46,7 @@ zero.
|
|||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_set_frozen_core [\-q] <EZFIO_DIRECTORY>
|
qp_set_frozen_core [\-q] EZFIO_DIR
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_set_mo_class \- | Quantum Package >
|
qp_set_mo_class \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -67,49 +67,42 @@ can be used.
|
|||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_set_mo_class [FLAGS] <EZFIO_DIRECTORY>
|
qp_set_mo_class [\-a <range>] [\-c <range>] [\-d <range>] [\-h] [\-i <range>]
|
||||||
Flags:
|
[\-q] [\-v <range>] [\-\-] EZFIO_DIR
|
||||||
[\-act range] [\-core range] [\-del range]
|
|
||||||
[\-inact range] [\-q] [\-virt range]
|
|
||||||
[\-help]
|
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-act <range>
|
.B \-a, \-\-act=<range>
|
||||||
Range of active orbitals
|
Range of active orbitals
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-core <range>
|
.B \-c, \-\-core=<range>
|
||||||
Range of core orbitals
|
Range of core orbitals
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-del <range>
|
.B \-d, \-\-del=<range>
|
||||||
Range of deleted orbitals
|
Range of deleted orbitals
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-inact <range>
|
.B \-i, \-\-inact=<range>
|
||||||
Range of inactive orbitals
|
Range of inactive orbitals
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-q
|
.B \-q, \-\-query
|
||||||
Query: print the current masks
|
Print the MO classes
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.TP
|
.TP
|
||||||
.B \-virt <range>
|
.B \-v, \-\-virt=<range>
|
||||||
Range of virtual orbitals
|
Range of virtual orbitals
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-help, \-?
|
|
||||||
.UNINDENT
|
|
||||||
.SH AUTHOR
|
.SH AUTHOR
|
||||||
A. Scemama, E. Giner
|
A. Scemama, E. Giner
|
||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
|
51
man/qp_update.1
Normal file
51
man/qp_update.1
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "QP_UPDATE" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
qp_update \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
This command makes an update of the \fIQuantum Package\fP to the latest stable version.
|
||||||
|
.SH USAGE
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp_update [\-h]
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
115
man/qpsh.1
Normal file
115
man/qpsh.1
Normal file
@ -0,0 +1,115 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "QPSH" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
qpsh \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a
|
||||||
|
.nf
|
||||||
|
|Bash|
|
||||||
|
.fi
|
||||||
|
shell with all
|
||||||
|
the required evironment variables loaded, a modified prompt, and the
|
||||||
|
qp command.
|
||||||
|
.sp
|
||||||
|
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
|
||||||
|
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
|
||||||
|
document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
|
||||||
|
content of the file can be modified to change the input parameters. When the
|
||||||
|
text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
||||||
|
.sp
|
||||||
|
\fBNOTE:\fP
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
The text editor which will be opened is defined by the \fBEDITOR\fP
|
||||||
|
environment variable. If this variable is not set, the \fBvi\fP
|
||||||
|
text editor will be used by default.
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
\fBWARNING:\fP
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
When the wave function is too large (more than 10 000 determinants), the
|
||||||
|
determinants are not displayed.
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.SH USAGE
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-c, \-\-check
|
||||||
|
Checks the input data
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-h, \-\-help
|
||||||
|
Print the help text and exits
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-n, \-\-ndet=<int>
|
||||||
|
Truncates the wavefunction to the target number of determinants
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.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
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp_edit \-\-state="[1,3\-5]" test.ezfio
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
|
||||||
|
resulting \fI\%EZFIO\fP directory has 4 states.
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
42
man/rs_ks_scf.1
Normal file
42
man/rs_ks_scf.1
Normal file
@ -0,0 +1,42 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "RS_KS_SCF" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
rs_ks_scf \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Produce \fIRange_separated_Kohn_Sham\fP MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||||
|
.sp
|
||||||
|
File: \fBkohn_sham_rs/rs_ks_scf.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
53
man/save_natorb.1
Normal file
53
man/save_natorb.1
Normal file
@ -0,0 +1,53 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "SAVE_NATORB" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
save_natorb \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Save natural MOs into the EZFIO
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
This program reads the wave function stored in the EZFIO folder,
|
||||||
|
.sp
|
||||||
|
extracts the corresponding natural orbitals and set them as the new MOs
|
||||||
|
.sp
|
||||||
|
If this is a multi\-state calculation, the density matrix that produces the natural orbitals
|
||||||
|
.sp
|
||||||
|
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).
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
File: \fBtools/save_natorb.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
49
man/save_one_e_dm.1
Normal file
49
man/save_one_e_dm.1
Normal file
@ -0,0 +1,49 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "SAVE_ONE_E_DM" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
save_one_e_dm \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
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.
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
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.
|
||||||
|
.sp
|
||||||
|
This can be used to perform damping on the density in RS\-DFT calculation (see the density_for_dft module).
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
File: \fBtools/save_one_e_dm.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
51
man/save_ortho_mos.1
Normal file
51
man/save_ortho_mos.1
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "SAVE_ORTHO_MOS" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
save_ortho_mos \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Save orthonormalized MOs in the EZFIO.
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
|
||||||
|
.sp
|
||||||
|
and perform a Lowdin orthonormalization : MO_{new} = S^{\-1/2} MO_{guess}\&.
|
||||||
|
.sp
|
||||||
|
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
File: \fBtools/save_ortho_mos.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
51
man/scf.1
Normal file
51
man/scf.1
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "SCF" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
scf \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Produce \fIHartree_Fock\fP MOs
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||||
|
.sp
|
||||||
|
output: hartree_fock.energy
|
||||||
|
.sp
|
||||||
|
optional: mo_basis.mo_coef
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
File: \fBhartree_fock/scf.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
42
man/write_integrals_erf.1
Normal file
42
man/write_integrals_erf.1
Normal file
@ -0,0 +1,42 @@
|
|||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "WRITE_INTEGRALS_ERF" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
write_integrals_erf \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Saves the two\-electron integrals with the erf(\emu r_{12})/r_{12} oprerator into the EZFIO folder
|
||||||
|
.sp
|
||||||
|
File: \fBtools/write_integrals_erf.irp.f\fP
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2018, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
@ -96,7 +96,7 @@ ______________________________________________/\\\_________
|
|||||||
""".replace(r"\\","\033[0;34m\\\\\033[m"), """
|
""".replace(r"\\","\033[0;34m\\\\\033[m"), """
|
||||||
_ _ _ _ _ _ _ _
|
_ _ _ _ _ _ _ _
|
||||||
(c).-.(c) (c).-.(c) (c).-.(c) (c).-.(c)
|
(c).-.(c) (c).-.(c) (c).-.(c) (c).-.(c)
|
||||||
/ ._. \ / ._. \ / ._. \ / ._. \
|
/ ._. \ / ._. \ / ._. \ / ._. \\
|
||||||
__\( Y )/__ __\( Y )/__ __\( Y )/__ __\( Y )/__
|
__\( Y )/__ __\( Y )/__ __\( Y )/__ __\( Y )/__
|
||||||
(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._)
|
(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._)(_.-/'-'\-._)
|
||||||
|| \033[0;32mQ\033[m || || \033[0;32mP\033[m || || \033[0;32mS\033[m || || \033[0;32mH\033[m ||
|
|| \033[0;32mQ\033[m || || \033[0;32mP\033[m || || \033[0;32mS\033[m || || \033[0;32mH\033[m ||
|
||||||
@ -132,6 +132,8 @@ _ __ `/___ __ \__ ___/__ __ \
|
|||||||
""" ]
|
""" ]
|
||||||
|
|
||||||
print random.choice(hello)
|
print random.choice(hello)
|
||||||
|
print "\n -- Quantum Package Shell --\n"
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if __name__ == "__main__":
|
if __name__ == "__main__":
|
||||||
|
@ -346,11 +346,8 @@ if __name__ == '__main__':
|
|||||||
|
|
||||||
if ARGUMENTS["--output"]:
|
if ARGUMENTS["--output"]:
|
||||||
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
|
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
|
||||||
elif ARGUMENTS["-o"]:
|
|
||||||
EZFIO_FILE = get_full_path(ARGUMENTS["-o"])
|
|
||||||
else:
|
else:
|
||||||
EZFIO_FILE = "{0}.ezfio".format(FILE)
|
EZFIO_FILE = "{0}.ezfio".format(FILE)
|
||||||
print EZFIO_FILE
|
|
||||||
|
|
||||||
try:
|
try:
|
||||||
RES_FILE = getFile(FILE)
|
RES_FILE = getFile(FILE)
|
||||||
|
@ -1,45 +1,51 @@
|
|||||||
program cis
|
program cis
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
!
|
||||||
! Configuration Interaction with Single excitations.
|
! Configuration Interaction with Single excitations.
|
||||||
!
|
!
|
||||||
! This program takes a reference Slater determinant of ROHF-like occupancy,
|
! This program takes a reference Slater determinant of ROHF-like
|
||||||
!
|
! occupancy, and performs all single excitations on top of it.
|
||||||
! and performs all single excitations on top of it, disregarding spatial
|
! Disregarding spatial symmetry, it computes the `n_states` lowest
|
||||||
! symmetry and compute the "n_states" lowest eigenstates of that CI matrix.
|
! eigenstates of that CI matrix. (see :option:`determinants n_states`)
|
||||||
! (see :option:`determinants n_states`)
|
|
||||||
!
|
!
|
||||||
! This program can be useful in many cases:
|
! This program can be useful in many cases:
|
||||||
!
|
!
|
||||||
! * GROUND STATE CALCULATION: to be sure to have the lowest scf solution,
|
! # Ground state calculation
|
||||||
! 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`
|
! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.`
|
||||||
! optimization from this MO guess
|
! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save
|
||||||
|
! the natural orbitals (see :ref:`.save_natorb.`) and re-run an
|
||||||
|
! :ref:`.scf.` optimization from this |MO| guess.
|
||||||
!
|
!
|
||||||
!
|
!
|
||||||
|
! # Excited states calculations
|
||||||
!
|
!
|
||||||
|
! The lowest excited states are much likely to be dominated by
|
||||||
|
! single-excitations. Therefore, running a :ref:`.cis.` will save
|
||||||
|
! the `n_states` lowest states within the |CIS| space in the |EZFIO|
|
||||||
|
! directory, which can afterwards be used as guess wave functions for
|
||||||
|
! a further multi-state |FCI| calculation if :option:`determinants
|
||||||
|
! read_wf` is set to |true| before running the :ref:`.fci.`
|
||||||
|
! executable.
|
||||||
!
|
!
|
||||||
! * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to
|
! If :option:`determinants s2_eig` is set to |true|, the |CIS|
|
||||||
! be dominanted by single-excitations.
|
! will only retain states having the expected |S^2| value (see
|
||||||
! Therefore, running a :c:func:`cis` will save the "n_states" lowest states within
|
! :option:`determinants expected_s2`). Otherwise, the |CIS| will take
|
||||||
! the CIS space
|
! the lowest :option:`determinants n_states`, whatever multiplicity
|
||||||
! in the EZFIO folder, which can afterward be used as guess wave functions
|
! they are.
|
||||||
! 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
|
||||||
!
|
!
|
||||||
|
! To discard some orbitals, use the :ref:`qp_set_mo_class`
|
||||||
|
! command to specify:
|
||||||
!
|
!
|
||||||
! 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
|
||||||
!
|
!
|
||||||
! * "core" orbitals which will be always doubly occupied
|
! * *act* orbitals where an electron can be either excited from or to
|
||||||
!
|
!
|
||||||
! * "act" orbitals where an electron can be either excited from or to
|
! * *del* orbitals which will be never occupied
|
||||||
!
|
!
|
||||||
! * "del" orbitals which will be never occupied
|
|
||||||
END_DOC
|
END_DOC
|
||||||
read_wf = .False.
|
read_wf = .False.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
program srs_ks_cf
|
program ks_scf
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Produce `Kohn_Sham` MO orbital
|
! 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: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
program write_integrals
|
program write_integrals_erf
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
! Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
||||||
|
Loading…
Reference in New Issue
Block a user