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