mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Added README.rst in all directories
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data/.gitignore
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data/.gitignore
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cache/*
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*.ezfio
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data/Makefile
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data/Makefile
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WWW_SERVER = http://qmcchem.ups-tlse.fr/files/scemama
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IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz
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EZFIO_TGZ = EZFIO.latest.tar.gz
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.PHONY: doc src
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default: src
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EZFIO:
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$(info ===== Fetching EZFIO from the web =====)
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@wget "$(WWW_SERVER)/$(EZFIO_TGZ)" || \
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(echo Unable to download EZFIO : $(WWW_SERVER)/$(EZFIO_TGZ) ; exit 1)
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@tar -zxf $(EZFIO_TGZ) && rm $(EZFIO_TGZ)
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irpf90:
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$(info ===== Fetching IRPF90 from the web =====)
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@wget "$(WWW_SERVER)/$(IRPF90_TGZ)" || \
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(echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
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@tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
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$(MAKE) -C irpf90
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doc:
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$(MAKE) -C doc
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src: irpf90 EZFIO
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export QPACKAGE_ROOT=$$PWD ; \
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$(MAKE) -C src
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28
data/README.rst
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data/README.rst
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====
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Data
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====
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This directory contains all the data files needed for the Quantum Package.
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These include:
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* Input data for the test suites
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* Atomic basis sets
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*Important*: EZFIO files are large and should not be tracked by git.
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To avoid tracking large binary files with git, only the MD5 digests of the files
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present in the directory are tracked. Input EZFIO files should be archived using the
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``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.
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The corresponding files are loaded by running::
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$ make pull
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And the new files are uploaded with::
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$ make push
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All previously downloaded files are stored in the ``cache`` directory.
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0
data/cache/.empty
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data/cache/.empty
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@ -13,19 +13,19 @@ fi
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function asksure() {
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function asksure() {
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echo -n $@ "(Y/N) "
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echo -n $@ "(Y/N) "
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while read -r -n 1 -s answer; do
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answer=w
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if [[ $answer = [YyNn] ]]; then
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while [[ $answer != [YyNn] ]]
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[[ $answer = [Yy] ]] && retval=0
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do
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[[ $answer = [Nn] ]] && retval=1
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read answer
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break
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[[ $answer = [Yy] ]] && retval=0 || retval=1
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fi
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done
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done
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return $retval
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return $retval
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}
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}
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README="True"
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if [[ -f README.rst ]]
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if [[ -f README.rst ]]
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then
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then
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asksure "Overwrite existing README.rst file?" || exit 1
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asksure "Overwrite existing README.rst file?" || README="False"
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fi
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fi
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UNDERLINE="======="
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UNDERLINE="======="
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@ -36,7 +36,9 @@ do
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i+=1
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i+=1
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done
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done
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cat << EOF > README.rst
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if [[ ${README} == "True" ]]
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then
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cat << EOF > ./README.rst
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$UNDERLINE
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$UNDERLINE
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$MODULE Module
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$MODULE Module
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$UNDERLINE
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$UNDERLINE
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@ -55,4 +57,7 @@ Needed Modules
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.. include:: ./NEEDED_MODULES
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.. include:: ./NEEDED_MODULES
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EOF
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EOF
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fi
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touch ./ASSUMPTIONS.rst
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0
src/AOs/ASSUMPTIONS.rst
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src/AOs/ASSUMPTIONS.rst
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src/AOs/README.rst
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src/AOs/README.rst
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==========
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AOs Module
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==========
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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0
src/Bitmask/ASSUMPTIONS.rst
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src/Bitmask/ASSUMPTIONS.rst
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src/Bitmask/README.rst
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src/Bitmask/README.rst
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==============
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Bitmask Module
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==============
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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4
src/Electrons/ASSUMPTIONS.rst
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src/Electrons/ASSUMPTIONS.rst
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* ``elec_num`` >= 0
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* ``elec_alpha_num`` >= 0
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* ``elec_beta_num`` >= 0
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* ``elec_alpha_num`` >= ``elec_beta_num``
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This module contains the data relative to electrons: the number of alpha and beta electrons.
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================
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Electrons Module
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================
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Describes the electrons. For the moment, only the number of alpha and beta electrons
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are provided by this module.
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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@ -5,7 +5,7 @@
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Numbers of alpha ("up") , beta ("down) and total electrons
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! Numbers of alpha ("up") , beta ("down") and total electrons
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END_DOC
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END_DOC
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
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call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
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0
src/Ezfio_files/ASSUMPTIONS.rst
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src/Ezfio_files/ASSUMPTIONS.rst
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src/Ezfio_files/README.rst
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src/Ezfio_files/README.rst
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==================
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Ezfio_files Module
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==================
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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0
src/MOs/ASSUMPTIONS.rst
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src/MOs/ASSUMPTIONS.rst
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Modifying MOs
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==========
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=============
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MOs Module
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==========
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When modifying MOs, the label of the current MOs should change accordingly by changing the mo_label. For example:
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.. code-block:: fortran
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mo_coef = new_mo_coef
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mo_label = "MyNewLabel"
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TOUCH mo_coef mo_label
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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@ -1 +1 @@
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AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Mimi
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AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils
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0
src/Nuclei/ASSUMPTIONS.rst
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src/Nuclei/ASSUMPTIONS.rst
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src/Nuclei/README.rst
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src/Nuclei/README.rst
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=============
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Nuclei Module
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=============
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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0
src/Output/ASSUMPTIONS.rst
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src/Output/ASSUMPTIONS.rst
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src/Output/README.rst
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src/Output/README.rst
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=============
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Output Module
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=============
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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0
src/Utils/ASSUMPTIONS.rst
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src/Utils/ASSUMPTIONS.rst
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src/Utils/README.rst
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src/Utils/README.rst
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============
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Utils Module
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============
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Assumptions
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-----------
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.. include:: ./ASSUMPTIONS.rst
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Needed Modules
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--------------
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.. include:: ./NEEDED_MODULES
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