QuantumPackage/bin/qp_e_conv_fci

#!/bin/bash

# Check the QP_ROOT directory
if [[ -z ${QP_ROOT} ]] ; then
  >&2 echo "please source quantum_package.rc"
  exit 1
fi

source ${QP_ROOT}/quantum_package.rc

TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options 
eval set -- "$TEMP"

function help(){
     cat <<EOF

 Check the convergence of a CIPSI calculation
 
 Usage:
   $(basename $0)  EZFIO
 
 Output: 
 
      For each ELECTRONIC STATE \$i, produces plain text files 
        *  for the convergence of the TOTAL variational and E+PT2 energies
           files  EZFIO.\$i.conv 
        *  gnuplot file to generate pdf image of the converge
           files  EZFIO.\$i.conv.plt 
        *  if gnuplot is available, creates the pdf image
           files  EZFIO.\$i.conv.pdf 

      For each EXCITED STATE \$i, produces plain text files
        *  for the convergence of the ENERGY DIFFERENCE with the ground state
           files  EZFIO.\$i.delta_e.conv 
        *  gnuplot file to generate pdf image of the converge
           files  EZFIO.\$i.delta_e.conv.plt 
        *  if gnuplot is available, creates the pdf image
           files  EZFIO.\$i.delta_e.conv.pdf 


 Note: 
    If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file

 Options:
   -h, --help                            Print the HELP message
 
 Example: ground state calculation on the EZFIO h2o.ezfio 

          $(basename $0) h2o.ezfio 

          produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available 
 
 
EOF
     exit
}

 while true ; do
     case "$1" in
         -h|-help|--help)
             help
             exit 0;;
         --) shift  ; break ;;
     "") help ; break ;;
     esac
 done

ezfio=${1%/} # take off the / at the end

if [[ ! -z ${EZFIO_FILE}   ]] ; then
 file=${EZFIO_FILE}
else 
 file=$ezfio
fi
 

if [[ -z ${file} ]] ; then
 >&2 echo "You did not specify any EZFIO directory. "
 exit 1

fi


gnuplot_ok=`hash gnuplot`


qp_run print_e_conv $file 
nstates=`cat ${file}/determinants/n_states`
echo $nstates


for i in $(seq 1 $nstates) ; do
  out=${file}.${i}.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
set log x
set xlabel "Number of determinants"
set ylabel "Total Energy (a.u.)"

plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i"

EOF

if [[  -z ${gnuplot_ok} ]] ; then
 gnuplot ${out}.plt
fi

done

for i in $(seq 2 $nstates) ; do
  out=${file}.${i}.delta_e.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
set log x
set xlabel "Number of determinants"
set ylabel "Energy difference (a.u.)"

plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"

EOF
if [[  -z ${gnuplot_ok} ]] ; then
  gnuplot ${out}.plt
fi
done