srDFT_SC/new/H10_vqz/plots/plot.sh
2020-01-27 14:43:15 +01:00

114 lines
3.2 KiB
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Executable File

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