quantum_package/scripts/qp_e_conv_fci

#!/bin/bash
file=$1

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

qp_run print_e_conv $1
nstates=`cat ${1}/determinants/n_states`
echo $nstates


for i in $(seq 1 $nstates) ; do
  out=${1}.${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

gnuplot ${out}.plt
rm ${out}.plt

done

for i in $(seq 2 $nstates) ; do
  out=${1}.${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
  gnuplot ${out}.plt
  rm ${out}.plt
done