srDFT_SC/new/N2_avtz/plots/plot.sh
2019-11-23 16:38:36 +01:00

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WF=FCI
BASIS=avtz
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 xlabel "Inter atomic distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
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 yrange [-0.38:-0.2]
set key right
set xlabel "Inter atomic distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 6
set output "${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 [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
replot
EOF
gnuplot pouet.gp