srDFT_SC/new/H10_vdz/plots/plot.sh

WF=FCI
BASIS=vdz
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 xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"

plot   '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" 
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" 
set terminal eps linewidth 6
set output "${OUT}.eps"
replot

EOF

gnuplot pouet.gp

if [[ $METHOD == "DFT" ]]; then

OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [1.5:2.4]
set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2]

set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"


plot   '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1  title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1  title "(MRCI+Q)+PBE-UEG/$BASIS" 
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1  title "(MRCI+Q)+PBE-OT/$BASIS" 
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1  title "(MRCI+Q)+SU-PBE-OT/$BASIS" 
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1  title "Exact" 
set terminal eps linewidth 6
set output "${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 xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"

plot   '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2  title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8  title "${WF}+PBE/$BASIS" 
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4  title "${WF}+PBEot/$BASIS" 
set terminal eps linewidth 6
set output "${OUT}.eps"
replot

EOF

gnuplot pouet.gp