56 lines
1.5 KiB
Bash
Executable File
56 lines
1.5 KiB
Bash
Executable File
|
|
WF=FCI
|
|
BASIS=avdz
|
|
METHOD=DFT
|
|
|
|
TYPE=relat
|
|
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
|
OUT=${METHOD}_${BASIS}E_${TYPE}
|
|
#lt -1
|
|
cat << EOF > pouet.gp
|
|
set xrange [:7]
|
|
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
|
|
replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "${WF}+PBE/$BASIS"
|
|
replot '${FILE}' using 1:5 smooth cspline notitle lt 4 , "" using 1:5 w p lt 4 title "Exact"
|
|
set terminal eps linewidth 3
|
|
set output "${OUT}.eps"
|
|
replot
|
|
|
|
EOF
|
|
|
|
if [[ $METHOD == "DFT" ]]; then
|
|
|
|
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
|
cat << EOF > pouet.gp
|
|
set xrange [1.6:2.5]
|
|
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 3 , "" using 1:3 w p lt 3 title "${WF}+PBE/$BASIS"
|
|
replot '${FILE}' using 1:5 smooth cspline notitle lt 4 , "" using 1:5 w p lt 4 title "Exact"
|
|
set terminal eps linewidth 3
|
|
set output "${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
|
|
set xrange [:7]
|
|
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 3 , "" using 1:3 w p lt 3 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
|
|
|