57 lines
2.4 KiB
Bash
Executable File
57 lines
2.4 KiB
Bash
Executable File
#!/bin/bash
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basis=dz
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atom=H
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echo data_${atom}10_v${basis}_cas1010_truncated
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ls data_${atom}10_v${basis}_cas1010_truncated
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CAS=-108.77974145822795
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CAS_LDA=-108.91410109542795
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CAS_PBE=-108.92104742302794
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CAS_PBEot=-108.90744344182795
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CAS_PBEotden=-108.88995440442794
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#CAS=-108.79521904536888
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#CAS_LDA=-108.92959598016888
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#CAS_PBE=-108.93664255376888
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#CAS_PBEot=-108.92304394976888
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#CAS_PBEotden=-108.90563120596889
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exact=-109.1698
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cat <<EOF > plot_truncated.plt
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plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", $CAS_LDA w l lw 3 title "2*(CAS ${atom} + LDA)", 'exact-${atom}10' 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 "${atom}10_${basis}_LDA_truncated.eps"
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replot
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plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", $CAS_PBE w l lw 3 title "2*(CAS ${atom} + PBE)", 'exact-${atom}10' 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 "${atom}10_${basis}_PBE_truncated.eps"
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replot
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plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", $CAS_PBEot w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}10' 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 "${atom}10_${basis}_PBE_on_top_truncated.eps"
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replot
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plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", $CAS_PBEotden w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}10' 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 "${atom}10_${basis}_PBE_on_top_den_truncated.eps"
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replot
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set yrange [:0.1]
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plot "data_${atom}10_v${basis}_cas1010_truncated" u 1:(\$2 - $CAS) w l lw 3 title "CAS $basis", "" u 1:(\$2+\$6 -$CAS_PBEotden ) w l lw 3 title "CAS $basis +PBE on top / density" , 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}10' 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}10_${basis}_PBE_on_top_den_vs_exact_truncated.eps"
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replot
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EOF
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gnuplot plot_truncated.plt
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