83 lines
2.3 KiB
Bash
Executable File
83 lines
2.3 KiB
Bash
Executable File
|
|
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
|
|
|