WF=FCI BASIS=avtz METHOD=DFT TYPE=relat FILE=E_relat_dft FILE2=E_relat_exact OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp set xrange [:5] set key bottom set xlabel "Inter nuclear distance (a.u.) " set ylabel "Energy (Hartree)" set key font ",15" set key spacing "1,8" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 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_relat.gp set xrange [2.5:3.5] set key left set xlabel "Inter nuclear distance (a.u.) " set ylabel "Energy (Hartree)" set key font ",15" set key spacing "1,8" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" set terminal eps enhanced linewidth 6 set output "${OUT}.eps" 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] plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS" set terminal eps enhanced linewidth 6 set output "${OUT}.eps" replot EOF gnuplot pouet.gp