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 [:5] set yrange [-0.25:0] 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 [2.1 :3.0] set yrange [-0.235:-0.18] 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 1:3 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