53 lines
2.3 KiB
Bash
53 lines
2.3 KiB
Bash
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#!/bin/bash
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basis=tz
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atom=F
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echo data_${atom}2_av${basis}_cas22
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FCI=-199.1005769
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FCI_LDA=-199.2308582
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FCI_PBE=-199.2529071
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FCI_PBEont=-199.2516433
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FCI_PBEontden=-199.24250070
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FCI=-199.25614876
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FCI_LDA=-199.3214776
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FCI_PBE=-199.32328160
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FCI_PBEont=-199.3300198
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FCI_PBEontden=-199.32825102
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exact=-199.4448
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cat <<EOF > plot.plt
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plot "data_${atom}2_av${basis}_cas22" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI ${basis}+LDA", $FCI_LDA w l lw 3 title "2*(FCI ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
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set term eps
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set output "${atom}2_${basis}_LDA.eps"
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replot
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plot "data_${atom}2_av${basis}_cas22" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI ${basis}+PBE", $FCI_PBE w l lw 3 title "2*(FCI ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
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set term eps
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set output "${atom}2_${basis}_PBE.eps"
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replot
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plot "data_${atom}2_av${basis}_cas22" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI ${basis}+PBE on top", $FCI_PBEont w l lw 3 title "2*(FCI ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
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set term eps
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set output "${atom}2_${basis}_PBE_on_top.eps"
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replot
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plot "data_${atom}2_av${basis}_cas22" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI ${basis}+PBE on top / density", $FCI_PBEontden w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
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set term eps
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set output "${atom}2_${basis}_PBE_on_top_den.eps"
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replot
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set yrange [:0.05]
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plot "data_${atom}2_av${basis}_cas22" u 1:(\$3 - $FCI) w l lw 3 title "FCI ${basis}", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI ${basis}+PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
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set term eps
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set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps"
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replot
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EOF
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gnuplot plot.plt
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