quantum_package/scripts/qp_e_conv_fci

#!/bin/bash
file=$1

qp=$QP_ROOT
source ${qp}/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 > ${out}.plt
set term eps
set output "$out.eps"
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 > ${out}.plt
set term eps
set output "$out.eps"
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