mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
124 lines
2.7 KiB
Bash
Executable File
124 lines
2.7 KiB
Bash
Executable File
#!/bin/bash
|
|
#
|
|
# Resets parts of the EZFIO directory.
|
|
#
|
|
# Wed Jan 16 16:50:36 CET 2019
|
|
#
|
|
|
|
# Check the QP_ROOT directory
|
|
if [[ -z ${QP_ROOT} ]] ; then
|
|
echo "The QP_ROOT environment variable is not set."
|
|
echo "Please reload the quantum_package.rc file."
|
|
exit 1
|
|
fi
|
|
source ${QP_ROOT}/quantum_package.rc
|
|
|
|
TEMP=$(getopt -o adhm -l all,dets,help,mos -n $0 -- "$@") || exit 1
|
|
eval set -- "$TEMP"
|
|
|
|
function help() {
|
|
cat << EOF
|
|
This command resets parts of the EZFIO directory.
|
|
|
|
Usage:
|
|
|
|
$(basename $0) [OPTIONS] EZFIO_DIR
|
|
|
|
Arguments:
|
|
|
|
EZFIO_DIR EZFIO directory
|
|
|
|
Options:
|
|
|
|
-a --all Reset to the state after qp_create
|
|
-d --dets Deletes the determinants and CI coefficients
|
|
-h --help Prints the help message
|
|
-m --mos Deletes the MOs
|
|
|
|
Examples:
|
|
|
|
To delete the complete set of determinants and CI coefficients:
|
|
|
|
$(basename $0) --dets h2o.ezfio
|
|
|
|
To delete the molecular orbitals (implies -dets):
|
|
|
|
$(basename $0) --mos h2o.ezfio
|
|
|
|
EOF
|
|
exit 0
|
|
}
|
|
|
|
function error() {
|
|
>&2 echo "$(basename $0): $@"
|
|
exit 2
|
|
}
|
|
|
|
|
|
dets=0
|
|
mos=0
|
|
while true ; do
|
|
case "$1" in
|
|
-a|--all)
|
|
dets=1
|
|
mos=1
|
|
;;
|
|
-d|--dets)
|
|
dets=1
|
|
;;
|
|
-m|--mos)
|
|
mos=1
|
|
;;
|
|
-h|-help|--help)
|
|
help
|
|
exit 0;;
|
|
--) shift ; break ;;
|
|
*)
|
|
error $(basename $0)": unknown option $1, try --help"
|
|
exit 2;;
|
|
esac
|
|
shift
|
|
done
|
|
|
|
if [[ -z $1 ]] ; then
|
|
help
|
|
error "EZFIO directory not specified"
|
|
fi
|
|
|
|
if [[ ! -d $1 ]] ; then
|
|
error "EZFIO directory not found"
|
|
fi
|
|
|
|
ezfio=$1
|
|
qp set_file $ezfio
|
|
|
|
if [[ $dets -eq 1 ]] ; then
|
|
rm --force -- ${ezfio}/determinants/n_det
|
|
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
|
rm --force -- ${ezfio}/determinants/n_det_qp_edit
|
|
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
|
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
|
|
|
|
fi
|
|
|
|
if [[ $mos -eq 1 ]] ; then
|
|
if [[ -f ${ezfio}/mo_basis/mo_class.gz ]] && [[ $(qp get mo_basis mo_num) -ne \
|
|
$(zcat ${ezfio}/mo_basis/mo_class.gz |grep Active | wc -l) ]] ; then
|
|
echo "Warning: You will need to re-define the MO classes"
|
|
fi
|
|
rm --recursive --force -- ${ezfio}/mo_basis
|
|
rm --recursive --force -- ${ezfio}/bi_ortho_mos
|
|
rm --recursive --force -- ${ezfio}/work/mo_ints_*
|
|
fi
|
|
|
|
qp_edit --check ${ezfio}
|
|
|
|
if [[ $mos -eq 1 ]] ; then
|
|
qp set mo_two_e_ints io_mo_two_e_integrals None
|
|
qp set mo_one_e_ints io_mo_integrals_n_e None
|
|
qp set mo_one_e_ints io_mo_integrals_kinetic None
|
|
qp set mo_one_e_ints io_mo_integrals_pseudo None
|
|
qp set mo_one_e_ints io_mo_one_e_integrals None
|
|
fi
|
|
|