144 lines
5.9 KiB
Gnuplot
144 lines
5.9 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 5.3,3.0 enhanced color \
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set terminal postscript eps size 5.3,5.3 enhanced color \
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font 'Helvetica,24' linewidth 2
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set output 'plot_pes.eps'
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set encoding iso_8859_1
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###################################################################################
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###################################################################################
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# SYSTEM DEPENDENT PART:
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set xrange[0.5:6.0]
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xmin=0.5
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xmax=6.0
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set ytics 0.1
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# VIEW 1:
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#set yrange[-199.11:-198.90]
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# VIEW 2:
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set yrange[-100.25:-99.85]
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ymin=-100.25
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ymax=-99.85
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###################################################################################
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###################################################################################
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set format y "%.1f"
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if (!exists("MP_LEFT")) MP_LEFT = 0.19
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if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
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if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
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if (!exists("MP_TOP")) MP_TOP = 0.97
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if (!exists("MP_xGAP")) MP_xGAP = 0.05
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if (!exists("MP_yGAP")) MP_yGAP = 0.08
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set multiplot layout 1,2 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 3 linecolor rgb "gray60"
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set style line 2 dt 1 lw 3 linecolor rgb "black"
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set style line 3 dt 1 lw 3 linecolor rgb "light-red"
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set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
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set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
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set style line 6 dt 1 lw 3 linecolor rgb "orange"
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set style line 7 dt 2 lw 3 linecolor rgb "orange"
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set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
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set xlabel "Distance ({\305})"
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set ylabel 'Energy (Hartree)'
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# get the relation of x- and y-range
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dx = xmax-xmin
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dy = ymax-ymin
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s1 = dx/dy
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# get ratio of axes
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#s2 = 3.0/5.3
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s2 = 5.3/5.3*2
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# helper function for getting the rotation angle of the labels in degree
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deg(x) = x/pi*180.0
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r(x) = deg(atan(s1*s2*x))
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# function for fitting
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f(x) = a*x+b
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###################################################################################
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###################################################################################
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# SYSTEM DEPENDENT PART:
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fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
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set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
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set label 2 'CISD' at 5.0,-99.942 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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#fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
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#set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
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set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
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#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
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set label 11 'CIo1' at 5.0,-99.870 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
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set label 12 'CIo2' at 5.0,-99.964 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
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set label 13 'CIo3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
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#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
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set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
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plot 'pes_rhf.dat' w l ls 1 notitle, \
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'pes_CISD.dat' w l ls 3 notitle, \
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'pes_CISDT.dat' w l ls 3 notitle, \
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'pes_s0.dat' w l ls 8 notitle, \
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'pes_s2.dat' w l ls 8 notitle, \
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'pes_s4.dat' w l ls 8 notitle, \
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'pes_CIo1.dat' w l ls 4 notitle, \
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'pes_CIo1.5.dat' w l ls 5 notitle, \
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'pes_CIo2.dat' w l ls 4 notitle, \
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'pes_CIo2.5.dat' w l ls 5 notitle, \
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'pes_CIo3.dat' w l ls 4 notitle, \
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'pes_fci.dat' w l ls 2 notitle
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unset label
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unset ylabel
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set format y ""
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a=0; b=0
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fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
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set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
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set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
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#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
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#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
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set label 11 'ooCIo1' at 5.0,-99.893 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
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set label 12 'ooCIo2' at 5.0,-99.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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#fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
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#set label 13 'ooCIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
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#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
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fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
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set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
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plot 'pes_rhf.dat' w l ls 1 notitle, \
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'pes_ooCISD.dat' w l ls 3 notitle, \
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'pes_ooCISDT.dat' w l ls 3 notitle, \
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'pes_ooCIs0.dat' w l ls 8 notitle, \
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'pes_ooCIs2.dat' w l ls 8 notitle, \
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'pes_ooCIo1.dat' w l ls 4 notitle, \
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'pes_ooCIo1.5.dat' w l ls 5 notitle, \
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'pes_ooCIo2.dat' w l ls 4 notitle, \
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'pes_ooCIo2.5.dat' w l ls 5 notitle, \
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'pes_fci.dat' w l ls 2 notitle
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###################################################################################
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###################################################################################
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