31 lines
1.2 KiB
Bash
31 lines
1.2 KiB
Bash
|
#!/bin/bash
|
||
|
|
|
||
|
|
basis=DZ
|
||
|
|
atom=N
|
||
|
|
|
||
|
|
cat <<EOF > plot_truncated.plt
|
||
|
|
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 ${atom} + LDA)"
|
||
|
|
set term eps
|
||
|
|
set output "${atom}2_${basis}_LDA_truncated.eps"
|
||
|
|
replot
|
||
|
|
|
||
|
|
plot "data_${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 ${atom} + PBE)"
|
||
|
|
set term eps
|
||
|
|
set output "${atom}2_${basis}_PBE_truncated.eps"
|
||
|
|
replot
|
||
|
|
|
||
|
|
plot "data_${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 ${atom} + PBE on top)"
|
||
|
|
set term eps
|
||
|
|
set output "${atom}2_${basis}_PBE_on_top_truncated.eps"
|
||
|
|
replot
|
||
|
|
|
||
|
|
|
||
|
|
plot "data_${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 ${atom} + PBE on top)"
|
||
|
|
set term eps
|
||
|
|
set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps"
|
||
|
|
replot
|
||
|
|
|
||
|
|
EOF
|
||
|
|
|
||
|
|
gnuplot plot_truncated.plt
|