31 lines
921 B
Bash
Executable File
31 lines
921 B
Bash
Executable File
basis=dz
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atom=N
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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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tFCI=-109.03390852
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tFCI_LDA=-109.05776664519999
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tFCI_PBE=-109.0534328248
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tFCI_PBEont=-109.05786915259999
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tFCI_PBEontden=-109.057425162
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exact=-109.1698
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cat <<EOF > plot.plt
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set yrange [:0.1]
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plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI dz", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI dz +PBE on top / density"
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replot "data_${atom}2_avtz_cas66" u 1:(\$3 - $tFCI) w l lw 3 title "FCI tz", "" u 1:(\$3+\$9 -$tFCI_PBEontden ) w l lw 3 title "FCI+PBE tz 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_tz_PBE_on_top_den_recap.eps"
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replot
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EOF
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gnuplot plot.plt
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