83 lines
2.8 KiB
Gnuplot
83 lines
2.8 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 'freq.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[-0.1:4.1]
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# VIEW 1:
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set yrange[4100:4700]
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set ytics 100
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#set format y "%.2f"
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###################################################################################
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###################################################################################
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set xtics 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 = 0.15
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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 = 0.08
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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" pt 13 ps 2
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set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2
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set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
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set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
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set xlabel 'Computational scaling'
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set ylabel "Vibrational frequency (cm^{-1})"
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#set ylabel "Force constant (Hartree/a_{0}^2)"
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hartree = 4.3597447222071e-18 # joules
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bohr = 1./18897161646.321 # m
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amu = 1.6605402e-27 # kg
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c = 299792458.0 # m/s
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mole = 6.02214076e23
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mass1=1.0078250321
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mass2=18.9984032
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mu=mass1*mass2/(mass1+mass2)*amu
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#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
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fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
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###################################################################################
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###################################################################################
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# SYSTEM DEPENDENT PART:
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plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
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'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
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'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
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unset ylabel
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unset label
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set format y ""
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plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
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'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
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'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
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###################################################################################
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###################################################################################
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#pause -1
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