35 lines
2.9 KiB
Bash
35 lines
2.9 KiB
Bash
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#!/bin/bash
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basis=DZ
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atom=N
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cat <<EOF > plot_truncated.plt
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#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI ${atom} + LDA)"
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plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA"
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set term eps
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set output "${atom}2_${basis}_LDA_tot.eps"
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replot
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#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI ${atom} + PBE)"
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plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE"
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set term eps
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set output "${atom}2_${basis}_PBE_tot.eps"
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replot
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#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
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plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top"
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set term eps
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set output "${atom}2_${basis}_PBE_on_top_tot.eps"
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replot
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#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
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plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top"
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set term eps
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set output "${atom}2_${basis}_PBE_on_top_den_tot.eps"
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replot
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EOF
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gnuplot plot_truncated.plt
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