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quantum_package/scripts/save_current_mos.sh

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#!/bin/bash
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# This script is used by the MOs module, and should not be used by users.
# It copies the EZFIO/mo_basis directory in the save/EZFIO/mo_basis/xxx
# directory, where xxx is the corresponding mo_label.
# Wed Apr 2 14:35:15 CEST 2014
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if [[ -z ${QP_ROOT} ]]
then
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print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
exit -1
fi
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EZFIO=$1
if [[ -z ${EZFIO} ]]
then
echo "Error in $0"
exit 1
fi
if [[ ! -f ${EZFIO}/mo_basis/mo_label ]]
then
LABEL='no_label'
else
LABEL=$(head -1 ${EZFIO}/mo_basis/mo_label)
fi
DESTINATION="save/mo_basis/${LABEL}"
cd ${EZFIO}
if [[ ! -d save/mo_basis ]]
then
mkdir -p save/mo_basis
fi
BACKUP=${DESTINATION}.old
if [[ -d ${BACKUP} ]]
then
rm -rf ${BACKUP}
fi
if [[ -d ${DESTINATION} ]]
then
mv ${DESTINATION} ${BACKUP}
fi
cp -r mo_basis ${DESTINATION}