63 lines
2.1 KiB
Bash
Executable File
63 lines
2.1 KiB
Bash
Executable File
|
|
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 [:7]
|
|
set key bottom
|
|
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 '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
|
set terminal eps enhanced linewidth 3
|
|
set output "${OUT}.eps"
|
|
replot
|
|
|
|
EOF
|
|
|
|
gnuplot pouet.gp
|
|
|
|
if [[ $METHOD == "DFT" ]]; then
|
|
|
|
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
|
cat << EOF > pouet.gp
|
|
set xrange [2.5:3.5]
|
|
set key left
|
|
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 '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
|
set terminal eps enhanced linewidth 3
|
|
set output "${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
|
|
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 3
|
|
set output "${OUT}.eps"
|
|
replot
|
|
|
|
EOF
|
|
|
|
gnuplot pouet.gp
|
|
|