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