119 lines
2.4 KiB
Bash
Executable File
119 lines
2.4 KiB
Bash
Executable File
#!/bin/bash
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#
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# Resets parts of the EZFIO directory.
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#
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# Wed Jan 16 16:50:36 CET 2019
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#
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# Check the QP_ROOT directory
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if [[ -z ${QP_ROOT} ]] ; then
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echo "The QP_ROOT environment variable is not set."
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echo "Please reload the quantum_package.rc file."
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exit 1
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fi
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source ${QP_ROOT}/quantum_package.rc
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TEMP=$(getopt -o adhm -l all,dets,help,mos -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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function help() {
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cat << EOF
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This command resets parts of the EZFIO directory.
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Usage:
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$(basename $0) [OPTIONS] EZFIO_DIR
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Arguments:
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EZFIO_DIR EZFIO directory
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Options:
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-a --all Reset to the state after qp_create
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-d --dets Deletes the determinants and CI coefficients
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-h --help Prints the help message
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-m --mos Deletes the MOs
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Examples:
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To delete the complete set of determinants and CI coefficients:
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$(basename $0) --dets h2o.ezfio
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To delete the molecular orbitals (implies -dets):
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$(basename $0) --mos h2o.ezfio
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EOF
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exit 0
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}
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function error() {
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>&2 echo "$(basename $0): $@"
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exit 2
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}
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dets=0
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mos=0
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while true ; do
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case "$1" in
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-a|--all)
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dets=1
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mos=1
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;;
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-d|--dets)
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dets=1
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;;
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-m|--mos)
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mos=1
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;;
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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*)
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error $(basename $0)": unknown option $1, try --help"
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exit 2;;
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esac
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shift
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done
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if [[ -z $1 ]] ; then
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help
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error "EZFIO directory not specified"
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fi
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if [[ ! -d $1 ]] ; then
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error "EZFIO directory not found"
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fi
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ezfio=$1
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qp set_file $ezfio
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if [[ $dets -eq 1 ]] ; then
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rm --force -- ${ezfio}/determinants/n_det
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rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
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fi
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if [[ $mos -eq 1 ]] ; then
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if [[ -f ${ezfio}/mo_basis/mo_class.gz ]] && [[ $(qp get mo_basis mo_num) -ne \
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$(zcat ${ezfio}/mo_basis/mo_class.gz |grep Active | wc -l) ]] ; then
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echo "Warning: You will need to re-define the MO classes"
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fi
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rm --recursive --force -- ${ezfio}/mo_basis
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rm --recursive --force -- ${ezfio}/work/mo_ints_*
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fi
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qp_edit --check ${ezfio}
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if [[ $mos -eq 1 ]] ; then
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qp set mo_two_e_ints io_mo_two_e_integrals None
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qp set mo_one_e_ints io_mo_integrals_e_n None
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qp set mo_one_e_ints io_mo_integrals_kinetic None
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qp set mo_one_e_ints io_mo_integrals_pseudo None
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qp set mo_one_e_ints io_mo_one_e_integrals None
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fi
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