116 lines
3.2 KiB
Bash
Executable File
116 lines
3.2 KiB
Bash
Executable File
#!/bin/bash
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WF=FCI
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BASIS=vtz
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BASIS2=cc-pVTZ
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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 yrange [:0]
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set xrange [:3.6]
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set key bottom right
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "$BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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set key font ",15"
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set key spacing "1,8"
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
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replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
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replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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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 [1.5:2.4]
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set yrange [:-0.495]
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#set yrange [-0.38:-0.2]
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set key top center
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "$BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
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replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
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replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
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replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
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set terminal pdf enhanced\
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font "Times" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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replot
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set terminal eps linewidth 6
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set output "${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 [:3.6]
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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set format y "%.2f"
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set format x "%.1f"
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set grid
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set title "$BASIS2"
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
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set terminal pdf enhanced\
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font "Times" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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replot
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EOF
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gnuplot pouet.gp
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