126 lines
7.1 KiB
Gnuplot
126 lines
7.1 KiB
Gnuplot
#!/bin/gnuplot
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#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
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#set output 'plot_pes.png'
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set terminal postscript eps size 7.3,7.3 enhanced color \
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font 'Helvetica,22' linewidth 2
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set output 'plot_pes_HF.eps'
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set encoding iso_8859_1
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#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
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if (!exists("MP_LEFT")) MP_LEFT = 0.12
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if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
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if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
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if (!exists("MP_TOP")) MP_TOP = 0.97
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if (!exists("MP_xGAP")) MP_xGAP = 0.03
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if (!exists("MP_yGAP")) MP_yGAP = 0.06
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set multiplot layout 2,3 rowsfirst \
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margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
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set style line 1 dt 1 lw 2 linecolor rgb "gray60"
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set style line 2 dt 1 lw 2 linecolor rgb "black"
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set style line 3 dt 1 lw 2 linecolor rgb "light-red"
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set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
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set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
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set style line 6 dt 1 lw 2 linecolor rgb "orange"
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set style line 7 dt 2 lw 2 linecolor rgb "orange"
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set style line 8 dt 1 lw 2 linecolor rgb "medium-blue"
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set format y "%.1f"
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set xrange[0.5:6.0]
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set yrange[-100.40:-99.80]
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set ytics 0.1
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set ylabel 'Energy (Hartree)'
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plot '../HF_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../HF_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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'../HF_cc-pvdz/pes_CISDT.dat' w l ls 3 notitle, \
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'../HF_cc-pvdz/pes_s0.dat' w l ls 8 notitle, \
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'../HF_cc-pvdz/pes_s2.dat' w l ls 8 notitle, \
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'../HF_cc-pvdz/pes_s4.dat' w l ls 8 notitle, \
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'../HF_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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'../HF_cc-pvdz/pes_CIo1.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvdz/pes_CIo2.dat' w l ls 4 notitle, \
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'../HF_cc-pvdz/pes_CIo2.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvdz/pes_CIo3.dat' w l ls 4 notitle, \
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'../HF_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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unset ylabel
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set format y ""
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plot '../HF_cc-pvtz/pes_rhf.dat' w l ls 1 notitle, \
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'../HF_cc-pvtz/pes_CISD.dat' w l ls 3 notitle, \
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'../HF_cc-pvtz/pes_CISDT.dat' w l ls 3 notitle, \
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'../HF_cc-pvtz/pes_s0.dat' w l ls 8 notitle, \
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'../HF_cc-pvtz/pes_s2.dat' w l ls 8 notitle, \
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'../HF_cc-pvtz/pes_s4.dat' w l ls 8 notitle, \
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'../HF_cc-pvtz/pes_CIo1.dat' w l ls 4 notitle, \
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'../HF_cc-pvtz/pes_CIo1.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvtz/pes_CIo2.dat' w l ls 4 notitle, \
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'../HF_cc-pvtz/pes_CIo2.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvtz/pes_CIo3.dat' w l ls 4 notitle, \
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'../HF_cc-pvtz/pes_fci.dat' w l ls 2 notitle
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plot '../HF_cc-pvqz/pes_rhf.dat' w l ls 1 notitle, \
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'../HF_cc-pvqz/pes_CISD.dat' w l ls 3 notitle, \
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'../HF_cc-pvqz/pes_CISDT.dat' w l ls 3 notitle, \
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'../HF_cc-pvqz/pes_s0.dat' w l ls 8 notitle, \
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'../HF_cc-pvqz/pes_s2.dat' w l ls 8 notitle, \
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'../HF_cc-pvqz/pes_s4.dat' w l ls 8 notitle, \
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'../HF_cc-pvqz/pes_CIo1.dat' w l ls 4 notitle, \
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'../HF_cc-pvqz/pes_CIo1.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvqz/pes_CIo2.dat' w l ls 4 notitle, \
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'../HF_cc-pvqz/pes_CIo2.5.dat' w l ls 5 notitle, \
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'../HF_cc-pvqz/pes_CIo3.dat' w l ls 4 notitle, \
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'../HF_cc-pvqz/pes_fci.dat' w l ls 2 notitle
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set xrange[0.5:6.0]
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set yrange[0.0:0.35]
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set format y "%.2f"
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set ylabel 'Energy error (Hartree)'
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plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
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unset ylabel
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set format y ""
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set xlabel "Distance ({\305})"
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plot '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
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unset xlabel
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plot '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
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