2019-10-02 18:43:27 +02:00
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WF=FCI
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BASIS=vqz
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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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2019-10-11 18:15:50 +02:00
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set yrange [:0]
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set xrange [:3.5]
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set key bottom right
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 ps 0.5 title "(MRCI+Q)+PBE/$BASIS"
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2019-10-02 18:43:27 +02:00
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replot '${FILE}' using 1:5 smooth cspline notitle lt 7 , "" using 1:5 w p lt 7 ps 0.5 title "Exact"
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set terminal eps linewidth 3
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set output "${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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2019-10-11 18:15:50 +02:00
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set xrange [1.5:2.4]
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set yrange [:-0.5]
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set key bottom right
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#set yrange [-0.38:-0.2]
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 ps 0.5 title "(MRCI+Q)+PBE/$BASIS"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "(MRCI+Q)+PBEot/$BASIS"
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2019-10-02 18:43:27 +02:00
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replot '${FILE}' using 1:5 smooth cspline notitle lt 7 , "" using 1:5 w p lt 7 ps 0.5 title "Exact"
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set terminal eps linewidth 3
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set output "${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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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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