srDFT_SC/new/N2_avdz/plots/plot.sh
2020-01-27 18:04:38 +01:00

117 lines
3.9 KiB
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Executable File

#!/bin/bash
WF=FCI
BASIS=avdz
BASIS2=aug-cc-pVDZ
METHOD=DFT
TYPE=relat
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set yrange [-0.4:0]
set key bottom
set format y "%.2f"
set format x "%.1f"
set grid
set style textbox opaque noborder
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
set grid xtics mxtics ytics mytics back ls 12, ls 12
#set label 1 at screen 0.01, 0.03 front "a) N_{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 "${WF}+SU-PBE-OT"
replot '${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,16" \
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 [1.75:2.5]
set key top right
set format y "%.2f"
set format x "%.1f"
set grid
set style textbox opaque noborder
set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
set grid xtics mxtics ytics mytics back ls 12, ls 12
#set label 1 at screen 0.01, 0.03 front "b) N_{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 "${WF}+SU-PBE-OT"
replot '${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,16" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
fi
gnuplot pouet.gp
TYPE=error
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set format y "%.2f"
set format x "%.1f"
set grid
set title "N_{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 "${WF}+PBE"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
set terminal pdf enhanced\
font "Times,16" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
EOF
gnuplot pouet.gp