54 lines
2.3 KiB
Bash
Executable File
54 lines
2.3 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
basis=dz
|
|
atom=H
|
|
echo data_${atom}10_v${basis}_cas1010
|
|
|
|
# DZ
|
|
FCI=-4.992784034175441
|
|
FCI_LDA=-4.992784034175441
|
|
FCI_PBE=-4.992784034175441
|
|
FCI_PBEont=-4.992784034175441
|
|
FCI_PBEontden=-4.992784034175441
|
|
# TZ
|
|
FCI=-4.998098113018433
|
|
FCI_LDA=-4.998098113018433
|
|
FCI_PBE=-4.998098113018433
|
|
FCI_PBEont=-4.998098113018433
|
|
FCI_PBEontden=-4.998098113018433
|
|
|
|
exact=-5.00000
|
|
|
|
|
|
cat <<EOF > plot.plt
|
|
plot "data_${atom}10_v${basis}_cas1010" 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}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
|
set term eps
|
|
set output "${atom}2_${basis}_LDA.eps"
|
|
replot
|
|
|
|
plot "data_${atom}10_v${basis}_cas1010" 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}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
|
set term eps
|
|
set output "${atom}2_${basis}_PBE.eps"
|
|
replot
|
|
|
|
plot "data_${atom}10_v${basis}_cas1010" 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}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
|
set term eps
|
|
set output "${atom}2_${basis}_PBE_on_top.eps"
|
|
replot
|
|
|
|
|
|
plot "data_${atom}10_v${basis}_cas1010" 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}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
|
set term eps
|
|
set output "${atom}2_${basis}_PBE_on_top_den.eps"
|
|
replot
|
|
|
|
set yrange [:0.05]
|
|
plot "data_${atom}10_v${basis}_cas1010" 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}10' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
|
|
set term eps
|
|
set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps"
|
|
replot
|
|
|
|
EOF
|
|
|
|
gnuplot plot.plt
|