srDFT_SC/new/H10_vqz/plots/plot.sh

114 lines
3.2 KiB
Bash
Raw Normal View History

2020-01-27 14:20:58 +01:00
#!/bin/bash
2019-10-02 18:43:27 +02:00
WF=FCI
BASIS=vqz
2020-01-27 14:20:58 +01:00
BASIS2=cc-pVQZ
2019-10-02 18:43:27 +02:00
METHOD=DFT
TYPE=relat
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
2019-10-11 18:15:50 +02:00
set yrange [:0]
2019-10-17 18:30:43 +02:00
set xrange [:3.6]
2019-10-11 18:15:50 +02:00
set key bottom right
2020-01-27 14:20:58 +01:00
set format y "%.2f"
set format x "%.1f"
set grid
2020-01-27 14:40:36 +01:00
set title "H_{10}, $BASIS2"
2019-11-23 16:38:36 +01:00
2020-01-27 14:20:58 +01:00
set xlabel "Internuclear distance (bohr)"
2020-01-26 16:00:22 +01:00
set ylabel "Atomization energy (hartree)"
2019-11-23 16:38:36 +01:00
2020-01-27 14:20:58 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
2019-11-23 16:44:02 +01:00
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
2020-01-27 14:20:58 +01:00
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
2019-10-02 18:43:27 +02:00
replot
2020-01-27 14:20:58 +01:00
2019-10-02 18:43:27 +02:00
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
2019-10-11 18:15:50 +02:00
set xrange [1.5:2.4]
2019-11-23 16:38:36 +01:00
set yrange [:-0.495]
2019-10-11 18:15:50 +02:00
#set yrange [-0.38:-0.2]
2020-01-27 14:20:58 +01:00
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
2020-01-27 14:40:36 +01:00
set title "H_{10}, $BASIS2"
2019-10-17 18:30:43 +02:00
2020-01-27 14:20:58 +01:00
set xlabel "Internuclear distance (bohr)"
2020-01-26 16:00:22 +01:00
set ylabel "Atomization energy (hartree)"
2019-11-23 16:38:36 +01:00
2020-01-27 14:20:58 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
2019-11-23 16:44:02 +01:00
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
2020-01-27 14:20:58 +01:00
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
2019-11-23 16:38:36 +01:00
set terminal eps linewidth 6
2019-10-02 18:43:27 +02:00
set output "${OUT}.eps"
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
2020-01-26 16:00:22 +01:00
2020-01-27 14:20:58 +01:00
set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
2020-01-26 16:00:22 +01:00
set ylabel "Atomization energy (hartree)"
2020-01-27 14:20:58 +01:00
set format y "%.2f"
set format x "%.1f"
set grid
2020-01-27 14:40:36 +01:00
set title "H_{10}, $BASIS2"
2020-01-27 14:20:58 +01:00
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
2020-01-26 16:00:22 +01:00
2019-10-02 18:43:27 +02:00
2020-01-27 14:20:58 +01:00
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
2019-10-02 18:43:27 +02:00
EOF
gnuplot pouet.gp