srDFT_SC/new/N2_avdz/plots/plot.sh
2019-10-01 19:13:31 +02:00

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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