srDFT_SC/Data/F2/plot_data_recap.sh
2019-05-27 18:08:23 +02:00

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basis=dz
atom=N
FCI=-108.9739012
FCI_LDA=-109.02698261
FCI_PBE=-109.02004929
FCI_PBEont=-109.02337969
FCI_PBEontden=-109.02120186
tFCI=-109.03390852
tFCI_LDA=-109.05776664519999
tFCI_PBE=-109.0534328248
tFCI_PBEont=-109.05786915259999
tFCI_PBEontden=-109.057425162
exact=-109.1698
cat <<EOF > plot.plt
set yrange [:0.1]
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"
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 - $exact) w p ps 0.5 notitle
set term eps
set output "${atom}2_tz_PBE_on_top_den_recap.eps"
replot
EOF
gnuplot plot.plt