WF=FCI BASIS=vqz 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 plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact" set terminal eps linewidth 3 set output "${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 [:-0.5] set key bottom right #set yrange [-0.38:-0.2] plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "MRCI+Q/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "(MRCI+Q)+PBEot~{/Symbol z}{.8-}/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact" set terminal eps linewidth 3 set output "${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 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/$BASIS" set terminal eps linewidth 3 set output "${OUT}.eps" replot EOF gnuplot pouet.gp