quantum_package/scripts/save_current_mos.sh

#!/bin/bash
# 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

if [[ -z ${QPACKAGE_ROOT} ]]
then
  print "The QPACKAGE_ROOT environment variable is not set."
  print "Please reload the quantum_package.rc file."
  exit -1
fi

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}