2018-12-29 15:24:35 +01:00
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#!/bin/bash
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file=$1
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2019-01-04 02:17:55 +01:00
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qp=$QP_ROOT
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source ${qp}/quantum_package.rc
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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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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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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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for i in `seq 1 $nstates`
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2018-12-29 15:24:35 +01:00
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do
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2019-01-04 02:17:55 +01:00
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out=${1}.${i}.conv
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cat << EOF > ${out}.plt
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2019-01-04 02:18:54 +01:00
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set term pdf
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set output "$out.pdf"
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2019-01-04 02:17:55 +01:00
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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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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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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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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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EOF
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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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gnuplot ${out}.plt
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rm ${out}.plt
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2018-12-29 15:24:35 +01:00
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done
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2019-01-04 02:17:55 +01:00
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for i in `seq 2 $nstates`
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do
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out=${1}.${i}.delta_e.conv
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2018-12-29 15:24:35 +01:00
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cat << EOF > ${out}.plt
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2019-01-04 02:18:54 +01:00
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set term pdf
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set output "$out.pdf"
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2018-12-29 15:24:35 +01:00
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set log x
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set xlabel "Number of determinants"
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2019-01-04 02:17:55 +01:00
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set ylabel "Energy difference (a.u.)"
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2018-12-29 15:24:35 +01:00
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2019-01-04 02:17:55 +01:00
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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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2018-12-29 15:24:35 +01:00
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EOF
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2018-12-29 16:04:53 +01:00
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gnuplot ${out}.plt
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2019-01-04 02:17:55 +01:00
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rm ${out}.plt
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done
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