mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
commit
38716d2e88
@ -25,9 +25,12 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
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.gitignore: $(MLFILES)
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@for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
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$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) ; do \
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$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
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$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
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Input_auto_generated.ml;\
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do \
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echo $$i ; \
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done >> .gitignore
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done > .gitignore
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executables: $(QPACKAGE_ROOT)/data/executables
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@ -30,6 +30,7 @@ Build failed for module $MODULE
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"
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fi
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fi
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${QPACKAGE_ROOT}/scripts/create_gitignore.sh
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cd ${OLDPWD}
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done
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${QPACKAGE_ROOT}/scripts/create_executables_list.sh
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@ -35,4 +35,4 @@ then
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fi
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find . -type l | sed "s@./@@" >> .gitignore
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find . -type f -executable -print | sed "s@./@@" >> .gitignore
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@ -1,27 +0,0 @@
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#!/bin/bash
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# Convert a old ezfio file (with option.irp.f ezfio_default)
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# into a new EZFIO.cfg type
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# Hartree Fock
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# Changin the case, don't know if is needed or not
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mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null
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mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
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# BiInts
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mv $1/bi_integrals $1/bielect_integrals 2> /dev/null
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if [ -f $1/bielect_integrals/read_ao_integrals ]; then
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if [ `cat $1/bielect_integrals/read_ao_integrals` -eq "True" ]
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then
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echo "Read" > $1/bielect_integrals/disk_access_ao_integrals
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elif [ `cat bielect_integrals/write_ao_integrals` -eq "True" ]
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then
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echo "Write" > $1/bielect_integrals/disk_access_ao_integrals
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else
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echo "None" > $1/bielect_integrals/disk_access_ao_integrals
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fi
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fi
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@ -70,9 +70,9 @@ def is_bool(str_):
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Take a string, if is a bool return the conversion into
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fortran and ocaml.
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"""
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if str_.lower() in ['true', '.true.']:
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if "true" in str_.lower():
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return Type(None, "true", ".True.")
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elif str_.lower() in ['false', '.false.']:
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elif "false" in str_.lower():
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return Type(None, "false", ".False")
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else:
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raise TypeError
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@ -1,16 +1,16 @@
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#!/usr/bin/env python
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"""Updates the README.rst file as the include directive is disabled on GitHub."""
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__date__ = "Thu Apr 3 23:06:18 CEST 2014"
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__date__ = "Thu Apr 3 23:06:18 CEST 2014"
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__author__ = "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
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README="README.rst"
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Assum_key="Assumptions\n===========\n"
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Needed_key="Needed Modules\n==============\n"
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Doc_key="Documentation\n=============\n"
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Sentinel="@@$%&@@"
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URL="http://github.com/LCPQ/quantum_package/tree/master/src/"
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README = "README.rst"
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Assum_key = "Assumptions\n===========\n"
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Needed_key = "Needed Modules\n==============\n"
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Doc_key = "Documentation\n=============\n"
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Sentinel = "@@$%&@@"
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URL = "http://github.com/LCPQ/quantum_package/tree/master/src/"
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import os
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import subprocess
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@ -22,30 +22,30 @@ header = """
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"""
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try:
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# subprocess.check_output("git status".split())
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# has_git = True
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pass
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# subprocess.check_output("git status".split())
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has_git = True
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except OSError:
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has_git = False
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has_git = False
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def fetch_splitted_data():
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"""Read the README.rst file and split it in strings:
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* The description
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* The assumptions
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* The documentation
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* The documentation
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* The needed modules
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The result is given as a list of strings
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"""
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file = open(README,'r')
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file = open(README, 'r')
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data = file.read()
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file.close()
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# Place sentinels
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data = data.replace(Assum_key,Sentinel+Assum_key)
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data = data.replace(Doc_key,Sentinel+Doc_key)
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data = data.replace(Needed_key,Sentinel+Needed_key)
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data = data.replace(Assum_key, Sentinel + Assum_key)
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data = data.replace(Doc_key, Sentinel + Doc_key)
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data = data.replace(Needed_key, Sentinel + Needed_key)
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# Now Split data using the sentinels
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result = data.split(Sentinel)
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@ -56,9 +56,9 @@ def update_assumptions(data):
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"""Read the ASSUMPTIONS.rst file, and replace the data with it."""
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try:
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file = open('ASSUMPTIONS.rst','r')
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file = open('ASSUMPTIONS.rst', 'r')
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except IOError:
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file = open('ASSUMPTIONS.rst','w')
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file = open('ASSUMPTIONS.rst', 'w')
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assumptions = ""
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else:
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assumptions = file.read()
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@ -74,7 +74,7 @@ def update_assumptions(data):
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data[i] = assumptions
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if not has_assumptions:
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data.insert(1,assumptions)
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data.insert(1, assumptions)
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return data
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@ -83,12 +83,12 @@ def update_needed(data):
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"""Read the NEEDED_MODULES file, and replace the data with it.
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Create the links to the GitHub pages."""
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file = open('NEEDED_MODULES','r')
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file = open('NEEDED_MODULES', 'r')
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modules = file.read()
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file.close()
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if modules.strip() != "":
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modules = [ '* `%s <%s%s>`_'%(x,URL,x) for x in modules.split() ]
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modules = ['* `%s <%s%s>`_' % (x, URL, x) for x in modules.split()]
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modules = "\n".join(modules)
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modules = Needed_key + header + modules + '\n\n'
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@ -105,112 +105,114 @@ def update_needed(data):
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def update_documentation(data):
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"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
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"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
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# If the file does not exist, don't do anything
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try:
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file = open('tags','r')
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except:
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return
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tags = file.readlines()
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file.close()
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def extract_doc(item):
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"""Extracts the documentation contained in IRPF90_man file"""
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file = open("IRPF90_man/%s.l"%(item),'r')
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lines = file.readlines()
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# If the file does not exist, don't do anything
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try:
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file = open('tags', 'r')
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except:
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return
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tags = file.readlines()
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file.close()
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result = []
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inside = False
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for line in lines:
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if not inside:
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inside = line.startswith(".SH Description")
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else:
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if line.startswith(".SH"):
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break
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result.append(" "+line.strip())
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if result == []:
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result = [" Undocumented"]
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return "\n".join(result)+'\n'
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items = []
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dirname = os.path.basename(os.getcwd())
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command = "git ls-tree --full-tree --name-only HEAD:src/%s"
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command = command%(dirname)
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try:
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if dirname != 'src':
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p = subprocess.Popen(command.split(),stdout=subprocess.PIPE)
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tracked_files = p.stdout.read()
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else:
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tracked_files = ""
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tracked_files = tracked_files.splitlines()
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except:
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tracked_files = []
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for filename in tracked_files:
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if filename.endswith('.irp.f'):
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# Search for providers, subroutines and functions in each file using
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# the tags file
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search = "\t"+filename+"\t"
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tmp = filter(lambda line: search in line, tags)
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def extract_doc(item):
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"""Extracts the documentation contained in IRPF90_man file"""
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file = open("IRPF90_man/%s.l" % (item), 'r')
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lines = file.readlines()
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file.close()
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result = []
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inside = False
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for line in lines:
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if not inside:
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inside = line.startswith(".SH Description")
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else:
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if line.startswith(".SH"):
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break
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result.append(" " + line.strip())
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# Search for the documentation in the IRPF90_man directory
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for item in tmp :
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item, _, line = item.strip().split('\t')
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doc = extract_doc(item)
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items.append( (item, filename, doc, line) )
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if result == []:
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result = [" Undocumented"]
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return "\n".join(result) + '\n'
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dirname = os.path.basename(os.getcwd())
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# Write the documentation in the README
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template = "`%(item)s <%(url)s%(dirname)s/%(filename)s#L%(line)s>`_\n%(doc)s\n"
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items = []
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dirname = os.path.basename(os.getcwd())
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command = "git ls-tree --full-tree --name-only HEAD:src/%s"
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command = command % (dirname)
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try:
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if dirname != 'src':
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p = subprocess.Popen(command.split(), stdout=subprocess.PIPE)
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tracked_files = p.stdout.read()
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else:
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tracked_files = ""
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tracked_files = tracked_files.splitlines()
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except:
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tracked_files = []
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for filename in tracked_files:
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if filename.endswith('.irp.f'):
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# Search for providers, subroutines and functions in each file using
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# the tags file
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search = "\t" + filename + "\t"
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tmp = filter(lambda line: search in line, tags)
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documentation = Doc_key + header
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url = URL
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for item, filename, doc, line in items:
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documentation += template%locals()
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documentation += '\n\n'
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# Search for the documentation in the IRPF90_man directory
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for item in tmp:
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item, _, line = item.strip().split('\t')
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doc = extract_doc(item)
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items.append((item, filename, doc, line))
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has_doc = False
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for i in range(len(data)):
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if data[i].startswith(Doc_key):
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has_doc = True
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data[i] = documentation
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dirname = os.path.basename(os.getcwd())
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# Write the documentation in the README
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template = "`%(item)s <%(url)s%(dirname)s/%(filename)s#L%(line)s>`_\n%(doc)s\n"
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if not has_doc:
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data.append(documentation)
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documentation = Doc_key + header
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url = URL
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for item, filename, doc, line in items:
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documentation += template % locals()
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documentation += '\n\n'
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return data
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has_doc = False
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for i in range(len(data)):
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if data[i].startswith(Doc_key):
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has_doc = True
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data[i] = documentation
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if not has_doc:
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data.append(documentation)
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return data
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def git_add():
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"""Executes:
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git add README.rst
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if git is present on the machine."""
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command = "git add "+README
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os.system(command+" &> /dev/null")
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throw an error if git is not precent"""
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import subprocess
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try:
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# pipe output to /dev/null for silence
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null = open("/dev/null", "w")
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subprocess.Popen("git add README.rst", stdout=null, stderr=null)
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null.close()
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||||
except OSError:
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raise
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||||
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def main():
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if not has_git:
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return
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data = fetch_splitted_data()
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data = update_assumptions(data)
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data = update_documentation(data)
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data = update_needed(data)
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output = ''.join(data)
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|
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file = open(README,'w')
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file.write(output)
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file.close()
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git_add()
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with open(README, 'w') as f:
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f.write(output)
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try:
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git_add()
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||||
except OSError:
|
||||
pass
|
||||
|
||||
if __name__ == '__main__':
|
||||
try:
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||||
main()
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||||
except:
|
||||
pass
|
||||
|
||||
main()
|
||||
|
@ -50,21 +50,65 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
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.. NEEDED_MODULES file.
|
||||
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L1>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L65>`_
|
||||
Overlap between absolute value of atomic basis functions:
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
|
||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L2>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L3>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L4>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_
|
||||
Coefficients, exponents and powers of x,y and z
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
|
||||
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_
|
||||
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L157>`_
|
||||
Transposed ao_coef and ao_expo
|
||||
|
||||
`ao_coef_unnormalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L116>`_
|
||||
Coefficients, exponents and powers of x,y and z as in the EZFIO file
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
|
||||
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_
|
||||
Coefficients, exponents and powers of x,y and z
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
|
||||
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L97>`_
|
||||
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L158>`_
|
||||
Transposed ao_coef and ao_expo
|
||||
|
||||
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L146>`_
|
||||
`ao_expo_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L117>`_
|
||||
Coefficients, exponents and powers of x,y and z as in the EZFIO file
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
|
||||
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L118>`_
|
||||
Coefficients, exponents and powers of x,y and z as in the EZFIO file
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
|
||||
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L119>`_
|
||||
Coefficients, exponents and powers of x,y and z as in the EZFIO file
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
|
||||
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L309>`_
|
||||
Undocumented
|
||||
|
||||
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L400>`_
|
||||
MD5 key characteristic of the AO basis
|
||||
|
||||
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L207>`_
|
||||
Index of the nuclei on which the ao is centered
|
||||
|
||||
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
|
||||
@ -75,16 +119,37 @@ Documentation
|
||||
|
||||
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
|
||||
Coefficients, exponents and powers of x,y and z
|
||||
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
|
||||
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L114>`_
|
||||
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L175>`_
|
||||
Number of primitives per atomic orbital
|
||||
|
||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_
|
||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L197>`_
|
||||
Undocumented
|
||||
|
||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_
|
||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L198>`_
|
||||
Undocumented
|
||||
|
||||
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L216>`_
|
||||
character corresponding to the "L" value of an AO orbital
|
||||
|
||||
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L229>`_
|
||||
Number of AOs per atom
|
||||
|
||||
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L242>`_
|
||||
List of AOs attached on each atom
|
||||
|
||||
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L260>`_
|
||||
Index of the shell type Aos and of the corresponding Aos
|
||||
Per convention, for P,D,F and G AOs, we take the index
|
||||
of the AO with the the corresponding power in the "X" axis
|
||||
|
||||
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L228>`_
|
||||
Number of AOs per atom
|
||||
|
||||
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L261>`_
|
||||
Index of the shell type Aos and of the corresponding Aos
|
||||
Per convention, for P,D,F and G AOs, we take the index
|
||||
of the AO with the the corresponding power in the "X" axis
|
||||
|
||||
|
||||
|
||||
|
@ -32,152 +32,193 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1>`_
|
||||
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1>`_
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L350>`_
|
||||
Needed to compuet Schwartz inequalities
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L490>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L188>`_
|
||||
`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L107>`_
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L322>`_
|
||||
Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L147>`_
|
||||
`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L279>`_
|
||||
Computes the product of l values of i,j,k,and l
|
||||
|
||||
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L290>`_
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L511>`_
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L653>`_
|
||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
||||
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
|
||||
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L376>`_
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L515>`_
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L656>`_
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L851>`_
|
||||
subroutine that returns the explicit polynom in term of the "t"
|
||||
variable of the following polynomw :
|
||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L600>`_
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L772>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L719>`_
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L914>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L839>`_
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1034>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L893>`_
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1088>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L753>`_
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L948>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L623>`_
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L807>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L955>`_
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1150>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L555>`_
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L698>`_
|
||||
calculate the integral of the polynom ::
|
||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||
between ( 0 ; 1)
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L642>`_
|
||||
Returns the upper boundary of the degree of the polynom involved in the
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L837>`_
|
||||
Returns the upper boundary of the degree of the polynomial involved in the
|
||||
bielctronic integral :
|
||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
||||
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20>`_
|
||||
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L29>`_
|
||||
Gauss-Legendre
|
||||
|
||||
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1>`_
|
||||
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L10>`_
|
||||
t_w(i,1,k) = w(i)
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2>`_
|
||||
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L11>`_
|
||||
t_w(i,1,k) = w(i)
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6>`_
|
||||
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L1>`_
|
||||
Aligned n_pt_max_integrals
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L6>`_
|
||||
AO integrals
|
||||
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17>`_
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L19>`_
|
||||
Undocumented
|
||||
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128>`_
|
||||
`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L223>`_
|
||||
Frees the memory of the AO map
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L285>`_
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L399>`_
|
||||
Frees the memory of the MO map
|
||||
|
||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33>`_
|
||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L113>`_
|
||||
Gets one AO bi-electronic integral from the AO map
|
||||
|
||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51>`_
|
||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L137>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
|
||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84>`_
|
||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L172>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120>`_
|
||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L214>`_
|
||||
Returns the number of elements in the AO map
|
||||
|
||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184>`_
|
||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L281>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213>`_
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L310>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i for j,k,l fixed.
|
||||
|
||||
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235>`_
|
||||
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L341>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i(1)j(1) 1/r12 k(2)l(2)
|
||||
i for j,k,l fixed.
|
||||
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L277>`_
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L391>`_
|
||||
Return the number of elements in the MO map
|
||||
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153>`_
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L250>`_
|
||||
Create new entry into AO map
|
||||
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168>`_
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L265>`_
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L201>`_
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L298>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L142>`_
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L237>`_
|
||||
MO integrals
|
||||
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L40>`_
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L42>`_
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L314>`_
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L464>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L316>`_
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L315>`_
|
||||
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L21>`_
|
||||
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L324>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L22>`_
|
||||
If True, the map of MO bielectronic integrals is provided
|
||||
|
||||
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L1>`_
|
||||
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L1>`_
|
||||
Computes an unique index for i,j,k,l integrals
|
||||
|
||||
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L1>`_
|
||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
||||
|
||||
`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L2>`_
|
||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
||||
|
||||
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L3>`_
|
||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
||||
|
||||
`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L4>`_
|
||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
||||
|
||||
|
||||
|
||||
|
@ -54,6 +54,24 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
|
||||
Undocumented
|
||||
|
||||
`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
|
||||
Undocumented
|
||||
|
||||
`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
|
||||
Undocumented
|
||||
|
||||
`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
|
||||
Undocumented
|
||||
|
||||
`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_
|
||||
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
|
||||
`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
||||
Bitmask to include all possible single excitations from Hartree-Fock
|
||||
|
||||
@ -61,23 +79,35 @@ Documentation
|
||||
Bitmask to include all possible MOs
|
||||
|
||||
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
|
||||
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
||||
Bitmasks for generator determinants.
|
||||
(N_int, alpha/beta, hole/particle, generator).
|
||||
.br
|
||||
3rd index is :
|
||||
.br
|
||||
* 1 : hole for single exc
|
||||
* 1 : particle for single exc
|
||||
.br
|
||||
* 2 : particle for single exc
|
||||
.br
|
||||
* 3 : hole for 1st exc of double
|
||||
.br
|
||||
* 4 : particle for 1st exc of double
|
||||
* 5 : hole for 2dn exc of double
|
||||
* 6 : particle for 2dn exc of double
|
||||
.br
|
||||
* 5 : hole for 2nd exc of double
|
||||
.br
|
||||
* 6 : particle for 2nd exc of double
|
||||
.br
|
||||
|
||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
|
||||
Hartree Fock bit mask
|
||||
|
||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L186>`_
|
||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_
|
||||
Current bitmask for the generators
|
||||
|
||||
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
|
||||
Current bitmask for the reference
|
||||
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
|
||||
Number of bitmasks for CAS
|
||||
|
||||
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
|
||||
Number of bitmasks for generators
|
||||
@ -85,36 +115,31 @@ Documentation
|
||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
||||
Number of 64-bit integers needed to represent determinants as binary strings
|
||||
|
||||
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L134>`_
|
||||
Number of bitmasks for reference
|
||||
|
||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
|
||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||
|
||||
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L164>`_
|
||||
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
|
||||
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
|
||||
Transform a bit string to a string in hexadecimal format for printing
|
||||
|
||||
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
|
||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L62>`_
|
||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
|
||||
Transform a bit string to a string for printing
|
||||
|
||||
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L117>`_
|
||||
Undocumented
|
||||
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
|
||||
Subroutine to print the content of a determinant in '+-' notation and
|
||||
hexadecimal representation.
|
||||
|
||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
|
||||
return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
|
||||
list
|
||||
<== ipos ==>
|
||||
|
|
||||
v
|
||||
string :|------------------------|-------------------------|------------------------|
|
||||
<==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====>
|
||||
{ iint } { iint } { iint }
|
||||
Returns the physical string "string(N_int,2)" from the array of
|
||||
occupations "list(N_int*bit_kind_size,2)
|
||||
|
||||
`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
|
||||
Subroutine to print the content of a determinant using the '+-' notation
|
||||
|
||||
|
||||
|
||||
|
@ -8,7 +8,7 @@ default: 10000
|
||||
type: logical
|
||||
doc: If true, compute the PT2 at the end of the selection
|
||||
interface: input
|
||||
default: true
|
||||
default: True
|
||||
|
||||
[PT2_max]
|
||||
type: PT2_energy
|
||||
|
@ -7,3 +7,38 @@ Selected CAS + SD module.
|
||||
1) Set the different MO classes using the ``qp_set_mo_class`` command
|
||||
2) Run the selected CAS+SD program
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -16,19 +16,20 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -20,20 +20,21 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
|
||||
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
@ -23,19 +23,21 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
||||
|
@ -32,17 +32,18 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
||||
|
@ -16,19 +16,20 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -8,7 +8,7 @@ default: 10000
|
||||
type: logical
|
||||
doc: If true, compute the PT2 at the end of the selection
|
||||
interface: input
|
||||
default: true
|
||||
default: True
|
||||
|
||||
[PT2_max]
|
||||
type: PT2_energy
|
||||
|
@ -8,6 +8,9 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
@ -17,20 +20,21 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
|
||||
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
@ -14,6 +14,12 @@ Documentation
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`n_det_max_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L1>`_
|
||||
Get n_det_max_cisd from EZFIO file
|
||||
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L18>`_
|
||||
Get pt2_max from EZFIO file
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
@ -23,19 +29,21 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
||||
|
@ -2,3 +2,38 @@
|
||||
DDCI_selected Module
|
||||
====================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -33,11 +33,10 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
@ -50,18 +49,23 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L95>`_
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L100>`_
|
||||
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
||||
after calling this function.
|
||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||||
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L181>`_
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
|
||||
Fill the H_apply buffer with determiants for CISD
|
||||
|
||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
|
||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L15>`_
|
||||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
||||
Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L45>`_
|
||||
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L16>`_
|
||||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
||||
Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L48>`_
|
||||
Undocumented
|
||||
|
||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
|
||||
@ -80,26 +84,43 @@ Documentation
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L155>`_
|
||||
Undocumented
|
||||
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
|
||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
|
||||
Undocumented
|
||||
|
||||
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L191>`_
|
||||
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
|
||||
If true, det is not in ref
|
||||
If false, det may be in ref
|
||||
|
||||
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
|
||||
Undocumented
|
||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_
|
||||
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L48>`_
|
||||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||
|
||||
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
|
||||
True if the determinant ``det`` is in the wave function
|
||||
|
||||
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
|
||||
Min and max values of the integers of the keys of the reference
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
|
||||
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/create_excitations.irp.f#L1>`_
|
||||
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
|
||||
on key_in
|
||||
ispin = 1 == alpha
|
||||
ispin = 2 == beta
|
||||
i_ok = 1 == the excitation is possible
|
||||
i_ok = -1 == the excitation is not possible
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L382>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L372>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
|
||||
@ -146,10 +167,10 @@ Documentation
|
||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
|
||||
Max number of Davidson sizes
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L73>`_
|
||||
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L164>`_
|
||||
One-body density matrix
|
||||
|
||||
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L1>`_
|
||||
@ -158,63 +179,162 @@ Documentation
|
||||
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
|
||||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L97>`_
|
||||
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L80>`_
|
||||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
|
||||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L172>`_
|
||||
rho(alpha) - rho(beta)
|
||||
|
||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L196>`_
|
||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||
|
||||
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
|
||||
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L180>`_
|
||||
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||
|
||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L108>`_
|
||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L207>`_
|
||||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L295>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
|
||||
Computes the SVD of the Alpha x Beta determinant coefficient matrix
|
||||
|
||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
|
||||
Returns a determinant with only the 3 highest electrons
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
|
||||
Returns an integer*8 as :
|
||||
.br
|
||||
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
||||
.br
|
||||
|0<--- i1 ---><--- i2 ---><--- i3 --->|
|
||||
.br
|
||||
It encodes the value of the indices of the 3 highest MOs
|
||||
in descending order
|
||||
.br
|
||||
|
||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L32>`_
|
||||
Maximum degree of excitation in the wf
|
||||
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||
Number of determinants in the wave function
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L208>`_
|
||||
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
|
||||
Unique alpha determinants
|
||||
|
||||
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
|
||||
Unique beta determinants
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L229>`_
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L432>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L153>`_
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
|
||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L228>`_
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L431>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L259>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
o They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a determinant
|
||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L53>`_
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
|
||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L35>`_
|
||||
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
|
||||
List of alpha determinants of psi_det
|
||||
|
||||
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
|
||||
Unique alpha determinants
|
||||
|
||||
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
|
||||
List of beta determinants of psi_det
|
||||
|
||||
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
|
||||
Unique beta determinants
|
||||
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
|
||||
Size of the psi_det/psi_coef arrays
|
||||
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L227>`_
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L258>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
o They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a determinant
|
||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
|
||||
Reads the determinants from the EZFIO file
|
||||
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L310>`_
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L937>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L600>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
|
||||
Determinants are sorted are sorted according to their det_search_key.
|
||||
Useful to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
||||
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
||||
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
||||
@ -233,10 +353,13 @@ Documentation
|
||||
single_exc_bitmask(:,2,i) is the bitmask for particles
|
||||
for a given couple of hole/particle excitations i.
|
||||
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L37>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
|
||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L38>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
|
||||
@ -245,7 +368,7 @@ Documentation
|
||||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
|
||||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L96>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
@ -256,15 +379,31 @@ Documentation
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
|
||||
N_states lowest eigenvalues of the CI matrix
|
||||
N_states_diag lowest eigenvalues of the CI matrix
|
||||
|
||||
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
Replace the coefficients of the CI states_diag by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
|
||||
convergence of the correlation energy of SC2 iterations
|
||||
|
||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L2>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L3>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L1>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L59>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/excitations_utils.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
.br
|
||||
@ -276,9 +415,16 @@ Documentation
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L163>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L293>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
@ -287,16 +433,7 @@ Documentation
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
.br
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L332>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L392>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
@ -307,31 +444,156 @@ Documentation
|
||||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
.br
|
||||
Determinants are taken from the psi_det_sorted_ab array
|
||||
|
||||
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/guess_triplet.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L2>`_
|
||||
Transform a determinant to an occupation pattern
|
||||
|
||||
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L251>`_
|
||||
Undocumented
|
||||
|
||||
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L143>`_
|
||||
array of the occ_pattern present in the wf
|
||||
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
||||
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
||||
|
||||
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L42>`_
|
||||
Generate all possible determinants for a give occ_pattern
|
||||
|
||||
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L20>`_
|
||||
Number of possible determinants for a given occ_pattern
|
||||
|
||||
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L142>`_
|
||||
array of the occ_pattern present in the wf
|
||||
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
||||
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
||||
|
||||
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L102>`_
|
||||
Undocumented
|
||||
|
||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/options.irp.f#L40>`_
|
||||
Number of states to consider for the diagonalization
|
||||
|
||||
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L5>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L62>`_
|
||||
Set of determinants which are not part of the CAS, defined from the application
|
||||
of the CAS bitmask on the determinants.
|
||||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L6>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L63>`_
|
||||
Set of determinants which are not part of the CAS, defined from the application
|
||||
of the CAS bitmask on the determinants.
|
||||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L3>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L4>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L47>`_
|
||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L46>`_
|
||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L60>`_
|
||||
Set of determinants which are not part of the CAS, defined from the application
|
||||
of the CAS bitmask on the determinants.
|
||||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L61>`_
|
||||
Set of determinants which are not part of the CAS, defined from the application
|
||||
of the CAS bitmask on the determinants.
|
||||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L100>`_
|
||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L99>`_
|
||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L3>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L2>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L4>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L1>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L48>`_
|
||||
Expected value of S2 : S*(S+1)
|
||||
|
||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
||||
Returns <S^2>
|
||||
|
||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_
|
||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L82>`_
|
||||
Undocumented
|
||||
|
||||
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L67>`_
|
||||
array of the averaged values of the S^2 operator on the various states
|
||||
|
||||
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
|
||||
Undocumented
|
||||
z component of the Spin
|
||||
|
||||
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
||||
z component of the Spin
|
||||
|
||||
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L266>`_
|
||||
Undocumented
|
||||
|
||||
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L37>`_
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L48>`_
|
||||
Undocumented
|
||||
|
||||
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L962>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1007>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
|
||||
@ -341,10 +603,10 @@ Documentation
|
||||
s1,s2 : Spins (1:alpha, 2:beta)
|
||||
degree : Degree of excitation
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
|
||||
.br
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1139>`_
|
||||
Build connection proxy between determinants
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L900>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
|
||||
@ -356,16 +618,16 @@ Documentation
|
||||
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
|
||||
Returns the excitation degree between two determinants
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L816>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1055>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1071>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
@ -375,10 +637,13 @@ Documentation
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L492>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L631>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L713>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -391,11 +656,33 @@ Documentation
|
||||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L760>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
.br
|
||||
in order to know what double excitation can be repeated on key1
|
||||
.br
|
||||
idx_repeat(0) is the number of determinants that can be used
|
||||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
|
||||
H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
H matrix on the basis of the slater determinants defined by psi_det
|
||||
|
||||
|
||||
|
||||
|
@ -4,3 +4,32 @@ FCIdump Module
|
||||
|
||||
Interface for the `NECI <https://github.com/ghb24/NECI_STABLE>`_ Full-CI QMC program.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -14,7 +14,7 @@ default: 10000
|
||||
type: logical
|
||||
doc: If true, compute the PT2 at the end of the selection
|
||||
interface: input
|
||||
default: true
|
||||
default: True
|
||||
|
||||
[PT2_max]
|
||||
type: PT2_energy
|
||||
|
@ -10,7 +10,10 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -22,18 +25,20 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
|
||||
|
@ -3,3 +3,55 @@ Generators_CAS Module
|
||||
=====================
|
||||
|
||||
The generator determinants are those filtered by the ``cas_bitmask`` mask.
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
The active space is defined by the ``reference_bitmask``.
|
||||
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_
|
||||
Number of generator detetrminants
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -11,20 +11,26 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L22>`_
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L55>`_
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L15>`_
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L44>`_
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L38>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L60>`_
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L37>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L78>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
|
||||
Percentage of the norm of the state-averaged wave function to
|
||||
consider for the generators
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L70>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
||||
|
||||
@ -35,12 +41,13 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
@ -11,11 +11,12 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
@ -36,16 +37,16 @@ Documentation
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
@ -78,24 +79,30 @@ Documentation
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
|
||||
Undocumented
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
Density matrix in the AO basis
|
||||
S^-1 Density matrix in the AO basis S^-1
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
Alpha density matrix in the AO basis
|
||||
S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
Beta density matrix in the AO basis
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L7>`_
|
||||
`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
|
||||
Create an MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
|
||||
Run SCF calculation
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
@ -105,7 +112,7 @@ Documentation
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
|
||||
diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
with all the electrons in the RHF determinant
|
||||
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
@ -113,20 +120,8 @@ Documentation
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
|
||||
|
||||
|
@ -23,11 +23,11 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
@ -45,29 +45,58 @@ Documentation
|
||||
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
|
||||
Density matrix in MO basis (virtual MOs)
|
||||
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L126>`_
|
||||
Transform A from the AO basis to the MO basis
|
||||
|
||||
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L210>`_
|
||||
subroutine that rotates the jth MO with the kth MO
|
||||
to give two new MO's that are
|
||||
'+' = 1/sqrt(2) (|j> + |k>)
|
||||
'-' = 1/sqrt(2) (|j> - |k>)
|
||||
by convention, the '+' MO is in the lower index (min(j,k))
|
||||
by convention, the '-' MO is in the greater index (max(j,k))
|
||||
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L28>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L60>`_
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L71>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L29>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L78>`_
|
||||
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L102>`_
|
||||
MO occupation numbers
|
||||
|
||||
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L152>`_
|
||||
Transform A from the MO basis to the AO basis
|
||||
|
||||
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L184>`_
|
||||
Transform A from the MO basis to the S^-1 AO basis
|
||||
|
||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
|
||||
Total number of molecular orbitals and the size of the keys corresponding
|
||||
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L18>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L22>`_
|
||||
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L89>`_
|
||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
|
||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L24>`_
|
||||
Undocumented
|
||||
|
||||
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L62>`_
|
||||
Undocumented
|
||||
|
||||
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L144>`_
|
||||
Undocumented
|
||||
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
||||
|
@ -8,7 +8,7 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
|
||||
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -20,18 +20,20 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -5,5 +5,87 @@ MRCC Module
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L10>`_
|
||||
Undocumented
|
||||
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L42>`_
|
||||
Undocumented
|
||||
|
||||
`run_mrcc_test <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L29>`_
|
||||
Undocumented
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L202>`_
|
||||
Undocumented
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L15>`_
|
||||
Undocumented
|
||||
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L156>`_
|
||||
Undocumented
|
||||
|
||||
`psi_cas_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L3>`_
|
||||
Locks on CAS determinants to fill delta_ij
|
||||
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L132>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
|
||||
Dressing matrix in SD basis
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L147>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
|
||||
[ Simple | MRCC ]
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
|
||||
Dressed H with Delta_ij
|
||||
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
|
||||
cm/<Psi_0|H|D_m>
|
||||
|
||||
|
||||
|
||||
|
@ -16,6 +16,10 @@ default: ezfio
|
||||
|
||||
veryclean:
|
||||
$(QPACKAGE_ROOT)/scripts/clean_modules.sh $(ALL_MODULES)
|
||||
# Define the dict [type in EZFIO.cfg] = ocaml type , f90 type
|
||||
# If you change the qptypes_generator.ml, you need to rm this
|
||||
# For simplicity add this to the veryclean rule
|
||||
rm $(QPACKAGE_ROOT)/scripts/ezfio_interface/fancy_type.p
|
||||
|
||||
$(ALL_MODULES): ezfio
|
||||
$(QPACKAGE_ROOT)/scripts/build_modules.sh $@
|
||||
|
@ -2,3 +2,40 @@
|
||||
Molden Module
|
||||
=============
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`print_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`write_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L63>`_
|
||||
Undocumented
|
||||
|
||||
`write_geometry <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L45>`_
|
||||
Undocumented
|
||||
|
||||
`write_intro_gamess <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L26>`_
|
||||
Undocumented
|
||||
|
||||
`write_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L112>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -18,30 +18,10 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
|
||||
array of the mono electronic hamiltonian on the AOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
|
||||
Overlap between absolute value of atomic basis functions:
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
|
||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
@ -72,58 +52,63 @@ Documentation
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L126>`_
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125>`_
|
||||
array of the priminitve basis kinetic integrals
|
||||
\langle \chi_i |\hat{T}| \chi_j \rangle
|
||||
|
||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
|
||||
array of the mono electronic hamiltonian on the MOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
|
||||
interaction nuclear electron
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_
|
||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L67>`_
|
||||
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
||||
where Rk is the geometry of the kth atom
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L214>`_
|
||||
Undocumented
|
||||
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L342>`_
|
||||
Undocumented
|
||||
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
|
||||
Undocumented
|
||||
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L484>`_
|
||||
Undocumented
|
||||
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L135>`_
|
||||
Undocumented
|
||||
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L465>`_
|
||||
Undocumented
|
||||
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L529>`_
|
||||
Undocumented
|
||||
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L513>`_
|
||||
Undocumented
|
||||
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L542>`_
|
||||
Undocumented
|
||||
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L558>`_
|
||||
Undocumented
|
||||
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L30>`_
|
||||
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
||||
where Rk is the geometry of the kth atom
|
||||
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_
|
||||
Undocumented
|
||||
@ -173,7 +158,7 @@ Documentation
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L359>`_
|
||||
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L365>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L318>`_
|
||||
@ -182,7 +167,7 @@ Documentation
|
||||
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L265>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L374>`_
|
||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L380>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L226>`_
|
||||
|
@ -22,6 +22,9 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L23>`_
|
||||
Nuclear charges
|
||||
|
||||
@ -65,8 +68,11 @@ Documentation
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_
|
||||
Number of nuclei
|
||||
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L187>`_
|
||||
Nuclear repulsion energy
|
||||
|
||||
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
|
||||
Centroid of the positive charges
|
||||
|
||||
|
||||
|
||||
|
@ -39,5 +39,23 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L88>`_
|
||||
Write an logical value in output
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
|
||||
Write a double precision value in output
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
|
||||
Write an integer value in output
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
||||
|
||||
|
@ -8,7 +8,18 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L27>`_
|
||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
@ -28,7 +39,29 @@ Documentation
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
@ -48,6 +81,39 @@ Documentation
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
@ -57,23 +123,40 @@ Documentation
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L26>`_
|
||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L20>`_
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L48>`_
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L42>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L49>`_
|
||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L76>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L43>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L21>`_
|
||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L77>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L63>`_
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L78>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L15>`_
|
||||
Undocumented
|
||||
|
||||
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
|
||||
Percentage of the norm of the state-averaged wave function to
|
||||
consider for the selectors
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
@ -83,12 +166,13 @@ Needed Modules
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
@ -10,35 +10,104 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
|
||||
Find A.C = B
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
.br
|
||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||
.br
|
||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||
.br
|
||||
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
.br
|
||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||
.br
|
||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||
.br
|
||||
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
.br
|
||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||
.br
|
||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||
.br
|
||||
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
.br
|
||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
||||
.br
|
||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||
.br
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
|
||||
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
|
||||
.br
|
||||
overlap : overlap matrix
|
||||
.br
|
||||
LDA : leftmost dimension of overlap array
|
||||
.br
|
||||
N : Overlap matrix is NxN (array is (LDA,N) )
|
||||
.br
|
||||
C : Coefficients of the vectors to orthogonalize. On exit,
|
||||
orthogonal vectors
|
||||
.br
|
||||
LDC : leftmost dimension of C
|
||||
.br
|
||||
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
||||
.br
|
||||
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
|
||||
Undocumented
|
||||
|
||||
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L1>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L10>`_
|
||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L11>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L33>`_
|
||||
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L30>`_
|
||||
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||
|
||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L18>`_
|
||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
|
||||
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||
|
||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L243>`_
|
||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
|
||||
Add two polynomials
|
||||
D(t) =! D(t) +( B(t)+C(t))
|
||||
|
||||
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L271>`_
|
||||
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L334>`_
|
||||
Add a polynomial multiplied by a constant
|
||||
D(t) =! D(t) +( cst * B(t))
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L345>`_
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L408>`_
|
||||
function that calculates the following integral
|
||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L121>`_
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L184>`_
|
||||
Gaussian product in 1D.
|
||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||
|
||||
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L163>`_
|
||||
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L226>`_
|
||||
Gaussian product in 1D.
|
||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||
|
||||
@ -50,108 +119,148 @@ Documentation
|
||||
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
|
||||
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L122>`_
|
||||
Transforms the product of
|
||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
||||
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
|
||||
.br
|
||||
into
|
||||
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
|
||||
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_
|
||||
Transform the product of
|
||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||
into
|
||||
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||
|
||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L477>`_
|
||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
|
||||
Hermite polynomial
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L201>`_
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L300>`_
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
|
||||
Recenter two polynomials
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L373>`_
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L436>`_
|
||||
.. math::
|
||||
.br
|
||||
\int_0^1 dx \exp(-p x^2) x^n
|
||||
.br
|
||||
|
||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L533>`_
|
||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L596>`_
|
||||
Standard version of rint
|
||||
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L502>`_
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L565>`_
|
||||
Version of rint for large values of n
|
||||
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L421>`_
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_
|
||||
.. math::
|
||||
.br
|
||||
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
||||
.br
|
||||
|
||||
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L37>`_
|
||||
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L113>`_
|
||||
.. math::
|
||||
.br
|
||||
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
||||
S = S_x S_y S_z
|
||||
.br
|
||||
|
||||
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L99>`_
|
||||
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L175>`_
|
||||
.. math ::
|
||||
.br
|
||||
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
||||
.br
|
||||
|
||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L70>`_
|
||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L29>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L27>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L28>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L31>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L30>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L45>`_
|
||||
Display a progress bar with documentation of what is happening
|
||||
|
||||
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L1>`_
|
||||
Starts the progress bar
|
||||
|
||||
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L19>`_
|
||||
Stop the progress bar
|
||||
|
||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
||||
Dummy provider to provide all utils
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L341>`_
|
||||
Undocumented
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L52>`_
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
|
||||
Binomial coefficients
|
||||
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L21>`_
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L53>`_
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
|
||||
Binomial coefficients
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L129>`_
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L137>`_
|
||||
n!!
|
||||
|
||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L85>`_
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
|
||||
n!!
|
||||
|
||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
|
||||
n!
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L117>`_
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
|
||||
1/n!
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
|
||||
1/i
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L275>`_
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
|
||||
n!
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L317>`_
|
||||
Normalizes vector u
|
||||
u is expected to be aligned in memory.
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L202>`_
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L286>`_
|
||||
Compute <u|u>
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L260>`_
|
||||
Compute <u|v>
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L187>`_
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L229>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L162>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L204>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user