srDFT_SC/new/O2_avdz/plots/plot.sh

75 lines
2.3 KiB
Bash
Raw Normal View History

2019-11-20 15:52:45 +01:00
WF=FCI
BASIS=avdz
METHOD=DFT
TYPE=relat
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
2019-11-20 21:00:10 +01:00
set xrange [1.8:4]
2019-11-20 15:52:45 +01:00
set key bottom
2019-11-23 16:38:36 +01:00
2020-01-20 18:37:01 +01:00
set xlabel "Inter nuclear distance (a.u.) "
2019-11-23 16:38:36 +01:00
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
2019-11-23 16:44:02 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
2020-01-20 18:37:01 +01:00
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
2019-11-23 16:44:02 +01:00
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
2020-01-20 18:37:01 +01:00
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
2019-11-20 15:52:45 +01:00
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
2019-11-20 21:00:10 +01:00
set xrange [2.:2.6]
set key right
2020-01-20 18:37:01 +01:00
set xlabel "Inter nuclear distance (a.u.) "
2019-11-23 16:44:02 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
2020-01-20 18:37:01 +01:00
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
2019-11-23 16:44:02 +01:00
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
2020-01-20 18:37:01 +01:00
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
2019-11-20 15:52:45 +01:00
replot
EOF
fi
gnuplot pouet.gp
TYPE=error
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
2019-11-23 16:38:36 +01:00
2020-01-20 18:37:01 +01:00
set xlabel "Inter nuclear distance (a.u.) "
2019-11-23 16:38:36 +01:00
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
2019-11-23 16:44:02 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
2020-01-20 18:37:01 +01:00
set terminal pdf enhanced linewidth 4
set output "${OUT}.pdf"
2019-11-20 15:52:45 +01:00
replot
EOF
gnuplot pouet.gp