59 lines
2.5 KiB
Bash
Executable File
59 lines
2.5 KiB
Bash
Executable File
#!/bin/bash
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basis=dz
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atom=N
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echo data_${atom}2_av${basis}_cas66
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FCI=-108.9739012
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FCI_LDA=-109.02698261
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FCI_PBE=-109.02004929
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FCI_PBEont=-109.02337969
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FCI_PBEontden=-109.02120186
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#FCI=-109.03390852
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#FCI_LDA=-109.05776664519999
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#FCI_PBE=-109.0534328248
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#FCI_PBEont=-109.05786915259999
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#FCI_PBEontden=-109.057425162
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exact=-109.1698
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cat <<EOF > plot.plt
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plot "data_${atom}2_av${basis}_cas66" 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}_cas66" 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}_cas66" 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}_cas66" 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 ${basis}+PBE on top / density", 'exact-${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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plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$10) w l lw 3 title "FCI ${basis}+LYP on top / density", 'exact-${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}_LYP_on_top_den.eps"
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replot
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set yrange [:0.1]
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plot "data_${atom}2_av${basis}_cas66" 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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