81 lines
2.4 KiB
Bash
Executable File
81 lines
2.4 KiB
Bash
Executable File
#!/bin/bash
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WF=FCI
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BASIS=avdz
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BASIS2=aug-cc-pVDZ
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METHOD=DFT
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TYPE=relat
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FILE=E_relat_dft
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FILE2=E_relat_exact
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OUT=${METHOD}_${BASIS}E_${TYPE}
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#lt -1
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cat << EOF > pouet.gp
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set xrange [:5]
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set key bottom
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set xlabel "Internuclear distance (bohr) "
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set ylabel "Atomization energy (hartree)"
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set key font ",15"
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set key spacing "1,8"
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set terminal pdf
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set output "${OUT}.pdf"
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS2"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS2"
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replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
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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_relat.gp
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set xrange [2.5:3.5]
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set key left
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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 '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
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replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
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set terminal eps enhanced linewidth 6
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set output "${OUT}.eps"
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replot
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EOF
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fi
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gnuplot pouet_relat.gp
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exit
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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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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 '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
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set terminal eps enhanced linewidth 6
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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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