QuantumPackage/bin/qp_reset

#!/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
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