48 lines
914 B
Bash
Executable File
48 lines
914 B
Bash
Executable File
#!/bin/bash
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file=$1
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if [[ -z ${QP_ROOT} ]] ; then
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>&2 echo "please source quantum_package.rc"
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exit 1
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fi
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source ${QP_ROOT}/quantum_package.rc
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qp_run print_e_conv $1
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nstates=`cat ${1}/determinants/n_states`
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echo $nstates
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for i in $(seq 1 $nstates) ; do
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out=${1}.${i}.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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set log x
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set xlabel "Number of determinants"
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set ylabel "Total Energy (a.u.)"
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plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i"
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EOF
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gnuplot ${out}.plt
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#rm ${out}.plt
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done
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for i in $(seq 2 $nstates) ; do
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out=${1}.${i}.delta_e.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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set log x
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set xlabel "Number of determinants"
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set ylabel "Energy difference (a.u.)"
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plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
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EOF
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gnuplot ${out}.plt
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# rm ${out}.plt
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done
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