srDFT_SC/Data/H10/plot_data_truncated.sh

57 lines
2.4 KiB
Bash
Raw Normal View History

2019-06-03 12:44:05 +02:00
#!/bin/bash
basis=dz
2019-10-01 19:13:31 +02:00
atom=H
echo data_${atom}10_v${basis}_cas1010_truncated
2019-06-03 12:44:05 +02:00
2019-10-01 19:13:31 +02:00
ls data_${atom}10_v${basis}_cas1010_truncated
2019-06-03 12:44:05 +02:00
CAS=-108.77974145822795
CAS_LDA=-108.91410109542795
CAS_PBE=-108.92104742302794
CAS_PBEot=-108.90744344182795
CAS_PBEotden=-108.88995440442794
#CAS=-108.79521904536888
#CAS_LDA=-108.92959598016888
#CAS_PBE=-108.93664255376888
#CAS_PBEot=-108.92304394976888
#CAS_PBEotden=-108.90563120596889
exact=-109.1698
cat <<EOF > plot_truncated.plt
2019-10-01 19:13:31 +02:00
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"
2019-06-03 12:44:05 +02:00
set term eps
2019-10-01 19:13:31 +02:00
set output "${atom}10_${basis}_LDA_truncated.eps"
2019-06-03 12:44:05 +02:00
replot
2019-10-01 19:13:31 +02:00
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"
2019-06-03 12:44:05 +02:00
set term eps
2019-10-01 19:13:31 +02:00
set output "${atom}10_${basis}_PBE_truncated.eps"
2019-06-03 12:44:05 +02:00
replot
2019-10-01 19:13:31 +02:00
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"
2019-06-03 12:44:05 +02:00
set term eps
2019-10-01 19:13:31 +02:00
set output "${atom}10_${basis}_PBE_on_top_truncated.eps"
2019-06-03 12:44:05 +02:00
replot
2019-10-01 19:13:31 +02:00
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"
2019-06-03 12:44:05 +02:00
set term eps
2019-10-01 19:13:31 +02:00
set output "${atom}10_${basis}_PBE_on_top_den_truncated.eps"
2019-06-03 12:44:05 +02:00
replot
set yrange [:0.1]
2019-10-01 19:13:31 +02:00
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 - $exact) w p ps 0.5 notitle
2019-06-03 12:44:05 +02:00
set term eps
2019-10-01 19:13:31 +02:00
set output "${atom}10_${basis}_PBE_on_top_den_vs_exact_truncated.eps"
2019-06-03 12:44:05 +02:00
replot
EOF
gnuplot plot_truncated.plt