srDFT_SC/new/F2_avdz/plots/plot.sh
2020-01-27 14:43:15 +01:00

108 lines
3.1 KiB
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Executable File

#!/bin/bash
WF=FCI
BASIS=avdz
BASIS2=aug-cc-pVDZ
METHOD=DFT
TYPE=relat
FILE=E_relat_dft
FILE2=E_relat_exact
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:5]
set key bottom
set format y "%.2f"
set format x "%.1f"
set grid
set title "F_{2}, $BASIS2"
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT"
replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 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_relat.gp
set xrange [2.5:3.5]
set key bottom right
set format y "%.3f"
set format x "%.1f"
set grid
set title "F_{2}, $BASIS2"
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT"
replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
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
EOF
fi
gnuplot pouet_relat.gp
exit
TYPE=error
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)"
set format y "%.3f"
set format x "%.1f"
set grid
set title "F_{2}, $BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp