mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
This commit is contained in:
parent
013c9b9a0d
commit
acb6b7b16a
@ -25,7 +25,7 @@ fi
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if [[ $1 == "-" ]]
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then
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COMMAND_LINE=$(cat NEEDED_MODULES)
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COMMAND_LINE=$(only_children_to_all_genealogy.py NEEDED_MODULES)
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else
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COMMAND_LINE=$(unique_list $@)
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fi
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@ -44,7 +44,7 @@ DEPS_LONG=""
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for i in $COMMAND_LINE
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do
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DEPS_LONG+=" $i "
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DEPS_LONG+=$(cat "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES")
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DEPS_LONG+=$(only_children_to_all_genealogy.py "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES")
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done
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DEPS=$(unique_list $DEPS_LONG)
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@ -13,7 +13,7 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh
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function do_clean()
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{
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rm -rf -- \
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IRPF90_temp IRPF90_man Makefile.depend $(cat NEEDED_MODULES) include \
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IRPF90_temp IRPF90_man Makefile.depend $(only_children_to_all_genealogy.py) include \
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ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
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}
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108
scripts/module/only_children_to_all_genealogy.py
Executable file
108
scripts/module/only_children_to_all_genealogy.py
Executable file
@ -0,0 +1,108 @@
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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import os
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import os.path
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dir_ = '/home/razoa/quantum_package/src'
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def get_dict_genealogy(all_children=False):
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d_ref = dict()
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for o in os.listdir(dir_):
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try:
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with open(os.path.join(dir_, o, "NEEDED_CHILDREN_MODULES"), "r") as f:
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l_children = f.read().split()
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except IOError:
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pass
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else:
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d_ref[o] = l_children
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if all_children:
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for module in d_ref:
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d_ref[module] = get_all_children(d_ref, d_ref[module], [])
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return d_ref
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def module_children_to_all(d_ref,path):
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if not path:
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dir_ = os.getcwd()
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path = os.path.join(dir_, "NEEDED_CHILDREN_MODULES")
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try:
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with open(path, "r") as f:
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l_children = f.read().split()
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except IOError:
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return []
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else:
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needed_module = l_children
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for module in l_children:
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for children in get_all_children(d_ref, d_ref[module], []):
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if children not in needed_module:
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needed_module.append(children)
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return needed_module
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def get_all_children(d_ref, l_module, l=[]):
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"""
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From a d_ref (who containt all the data --flatter or not-- create
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an flatten list who contain all the children
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"""
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for module in l_module:
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if module not in l:
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l.append(module)
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get_all_children(d_ref, d_ref[module], l)
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return list(set(l))
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def reduce_(d_ref, name):
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"""
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Take a big list and try to find the lower parent
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available
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"""
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import itertools
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a = sorted(get_all_children(d_ref[name]))
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for i in xrange(len(d_ref)):
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for c in itertools.combinations(d_ref, i):
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l = []
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b = sorted(get_all_children(c, l))
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if a == b:
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return c
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#for i in sorted(d_ref):
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# print i, reduce_(i)
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#
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if __name__ == '__main__':
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import sys
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try:
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path = sys.argv[1]
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except IndexError:
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path = None
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d_ref = get_dict_genealogy()
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l_all_needed_molule = module_children_to_all(d_ref, path)
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print " ".join(sorted(l_all_needed_molule))
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# print d_ref
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#
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# d_ref = get_dict_genealogy(True)
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#
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# print d_ref
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#
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# module_hl_to_ll(d_ref)
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@ -35,9 +35,9 @@ function check_current_dir_is_module()
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exit -1
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fi
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}
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if [[ -f NEEDED_MODULES ]]
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if [[ -f NEEDED_CHILDREN_MODULES ]]
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then
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NEEDED_MODULES=$(cat NEEDED_MODULES)
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NEEDED_MODULES=$(only_children_to_all_genealogy.py)
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fi
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# List of executables in the current directory
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@ -83,7 +83,7 @@ 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_CHILDREN_MODULES', 'r')
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modules = file.read()
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file.close()
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1
src/AOs/NEEDED_CHILDREN_MODULES
Normal file
1
src/AOs/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Nuclei
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@ -1,2 +0,0 @@
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Ezfio_files Nuclei Output Utils
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@ -39,10 +39,7 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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1
src/Bielec_integrals/NEEDED_CHILDREN_MODULES
Normal file
1
src/Bielec_integrals/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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MonoInts Bitmask
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@ -1 +0,0 @@
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AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils MonoInts
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@ -16,15 +16,8 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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Documentation
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=============
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1
src/Bitmask/NEEDED_CHILDREN_MODULES
Normal file
1
src/Bitmask/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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MOs
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@ -1 +0,0 @@
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AOs Electrons Ezfio_files MOs Nuclei Output Utils
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@ -40,13 +40,7 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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1
src/CAS_SD/NEEDED_CHILDREN_MODULES
Normal file
1
src/CAS_SD/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Perturbation Selectors_full Generators_CAS
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@ -1,2 +0,0 @@
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AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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@ -24,21 +24,7 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
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|
1
src/CID/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Selectors_full SingleRefMethod
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@ -1,3 +0,0 @@
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AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
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@ -15,21 +15,8 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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1
src/CID_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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CID_selected
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@ -1,2 +0,0 @@
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AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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@ -19,23 +19,5 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `CID_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected>`_
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|
1
src/CID_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CID_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Perturbation CID
|
@ -1,2 +0,0 @@
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AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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|
@ -22,22 +22,6 @@ Needed Modules
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.. Do not edit this section. It was auto-generated from the
|
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `CID <http://github.com/LCPQ/quantum_package/tree/master/src/CID>`_
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1
src/CIS/NEEDED_CHILDREN_MODULES
Normal file
1
src/CIS/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Selectors_full SingleRefMethod
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
@ -31,19 +31,6 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
|
1
src/CISD/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Selectors_full SingleRefMethod
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
@ -15,21 +15,8 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
CISD_selected
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
@ -19,23 +19,5 @@ 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>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
|
1
src/CISD_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/CISD_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation CISD
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
@ -28,22 +28,6 @@ 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>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
|
||||
|
1
src/DDCI_selected/NEEDED_CHILDREN_MODULES
Normal file
1
src/DDCI_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation Selectors_full Generators_CAS
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
@ -19,21 +19,7 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||
|
||||
|
1
src/Determinants/NEEDED_CHILDREN_MODULES
Normal file
1
src/Determinants/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Bielec_integrals
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
@ -32,16 +32,7 @@ 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>`_
|
||||
* `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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/Electrons/NEEDED_CHILDREN_MODULES
Normal file
1
src/Electrons/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Output
|
@ -1 +0,0 @@
|
||||
Ezfio_files Output Utils
|
@ -24,9 +24,7 @@ Needed Modules
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -30,3 +30,4 @@ Documentation
|
||||
|
||||
|
||||
|
||||
|
||||
|
1
src/FCIdump/NEEDED_CHILDREN_MODULES
Normal file
1
src/FCIdump/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
@ -21,15 +21,5 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
|
1
src/Full_CI/NEEDED_CHILDREN_MODULES
Normal file
1
src/Full_CI/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation Selectors_full Generators_full
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
@ -24,21 +24,7 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
|
||||
|
1
src/Generators_CAS/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_CAS/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
@ -43,15 +43,5 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
|
1
src/Generators_full/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_full/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants Hartree_Fock
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
|
||||
|
@ -40,17 +40,6 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
1
src/Generators_restart/NEEDED_CHILDREN_MODULES
Normal file
1
src/Generators_restart/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
1
src/Hartree_Fock/NEEDED_CHILDREN_MODULES
Normal file
1
src/Hartree_Fock/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Bielec_integrals MOGuess
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils
|
@ -10,17 +10,8 @@ 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>`_
|
||||
* `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>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/MOGuess/NEEDED_CHILDREN_MODULES
Normal file
1
src/MOGuess/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
MonoInts
|
@ -1 +0,0 @@
|
||||
AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
@ -8,14 +8,7 @@ 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>`_
|
||||
* `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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/MOs/NEEDED_CHILDREN_MODULES
Normal file
1
src/MOs/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs Electrons
|
@ -1,3 +0,0 @@
|
||||
AOs Electrons Ezfio_files Nuclei Output Utils
|
||||
|
||||
|
@ -24,10 +24,6 @@ Needed Modules
|
||||
|
||||
* `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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/MP2/NEEDED_CHILDREN_MODULES
Normal file
1
src/MP2/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation Selectors_full SingleRefMethod
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||
|
@ -19,21 +19,7 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
|
||||
|
1
src/MRCC/NEEDED_CHILDREN_MODULES
Normal file
1
src/MRCC/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Perturbation Selectors_full Generators_full
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
@ -8,23 +8,9 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -18,8 +18,8 @@ default: all .gitignore
|
||||
# Include the user's config
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.config
|
||||
|
||||
# Create the NEEDED_MODULES variable, needed for IRPF90
|
||||
NEEDED_MODULES=$(shell cat NEEDED_MODULES)
|
||||
# Create the NEEDED_CHILDREN_MODULES variable, needed for IRPF90
|
||||
NEEDED_CHILDREN_MODULES=$(shell only_children_to_all_genealogy.py)
|
||||
|
||||
# Check and update dependencies
|
||||
include Makefile.depend
|
||||
@ -28,7 +28,7 @@ include Makefile.depend
|
||||
# Define the Makefile common variables
|
||||
EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO
|
||||
EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a
|
||||
INCLUDE_DIRS=$(NEEDED_MODULES) include
|
||||
INCLUDE_DIRS=$(NEEDED_CHILDREN_MODULES) include
|
||||
|
||||
clean_links:
|
||||
rm -f $(INCLUDE_DIRS) $$(basename $$PWD)
|
||||
@ -36,7 +36,7 @@ clean_links:
|
||||
LIB+=$(EZFIO) $(MKL)
|
||||
IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS)
|
||||
|
||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES $(wildcard *.py)
|
||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_CHILDREN_MODULES $(wildcard *.py)
|
||||
- $(IRPF90)
|
||||
- update_README.py
|
||||
|
||||
|
1
src/Molden/NEEDED_CHILDREN_MODULES
Normal file
1
src/Molden/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
MOs
|
@ -1 +0,0 @@
|
||||
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
@ -31,11 +31,5 @@ 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>`_
|
||||
|
||||
|
1
src/MonoInts/NEEDED_CHILDREN_MODULES
Normal file
1
src/MonoInts/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
MOs
|
@ -1 +0,0 @@
|
||||
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
@ -4,13 +4,7 @@ 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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/Nuclei/NEEDED_CHILDREN_MODULES
Normal file
1
src/Nuclei/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Output
|
@ -1 +0,0 @@
|
||||
Ezfio_files Utils Output
|
@ -12,8 +12,6 @@ Needed Modules
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
|
||||
Documentation
|
||||
|
1
src/Output/NEEDED_CHILDREN_MODULES
Normal file
1
src/Output/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Ezfio_files Utils
|
@ -1 +0,0 @@
|
||||
Utils Ezfio_files
|
@ -31,8 +31,8 @@ Needed Modules
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
1
src/Perturbation/NEEDED_CHILDREN_MODULES
Normal file
1
src/Perturbation/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Properties Hartree_Fock
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils
|
||||
|
1
src/Properties/NEEDED_CHILDREN_MODULES
Normal file
1
src/Properties/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants
|
@ -1 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
1
src/Selectors_full/NEEDED_CHILDREN_MODULES
Normal file
1
src/Selectors_full/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants Hartree_Fock
|
@ -1,2 +0,0 @@
|
||||
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
|
||||
|
@ -165,17 +165,6 @@ 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>`_
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `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>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
1
src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
Normal file
1
src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Determinants
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user