151 lines
5.8 KiB
Gnuplot
151 lines
5.8 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 5.3,7.3 enhanced color \
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font 'Helvetica,22' linewidth 2
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set output 'freq_opt.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 yrange[1e-2:1]
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#set logscale y
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#set format y "10^{%T}"
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#set yrange[0:1]
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set xrange[1:1e9]
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set logscale x
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set format x "10^{%T}"
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###################################################################################
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###################################################################################
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set xtics 10**3
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set mxtics 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 = 0.97
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if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
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if (!exists("MP_TOP")) MP_TOP = 0.97
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if (!exists("MP_xGAP")) MP_xGAP = 0.10
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if (!exists("MP_yGAP")) MP_yGAP = 0.07
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set multiplot layout 3,2 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 2 dt 1 lw 1.5 linecolor rgb "black"
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set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
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set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
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set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
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set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
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set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
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set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
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set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
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set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20'
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set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20'
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set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20'
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set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26'
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set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
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set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26'
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set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
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set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26'
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set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
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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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set format y "%.0f"
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set xrange[1:1e7]
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set xtics 10**2
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set yrange[4000:4700]
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set ytics 200
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nel=8
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nel=1
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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/mu)/(2.0*pi*c) * 0.01 * 10**10
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plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../HF_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../HF_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../HF_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
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unset ylabel
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unset label
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set xrange[1:1e10]
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set yrange[600:1200]
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set ytics 100
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nel=14
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nel=1
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mass1=18.9984032
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mass2=18.9984032
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mu=mass1*mass2/(mass1+mass2)*amu
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fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
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plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../F2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../F2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../F2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
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set xrange[1:1e11]
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#set xtics 10**3
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set yrange[1500:1700]
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set ytics 50
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nel=12
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nel=1
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mass1=14.0156500642
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mass2=14.0156500642
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mu=mass1*mass2/(mass1+mass2)*amu
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fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr
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plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../ethylene_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
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set xrange[1:1e9]
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set yrange[2300:2800]
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set ytics 100
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nel=10
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nel=1
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mass1=14.003074
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mass2=14.003074
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mu=mass1*mass2/(mass1+mass2)*amu
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fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
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plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../N2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../N2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../N2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
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set xrange[1:1e5]
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#set xtics 10**2
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set yrange[0.58:0.68]
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set format y "%.2f"
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set ytics 0.02
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nel=4
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nel=1
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plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
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'../H4_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
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'../H4_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
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'../H4_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
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set xrange[1:1e9]
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#set xtics 10**3
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set yrange[1.14:1.30]
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set format y "%.2f"
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set ytics 0.05
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nel=8
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nel=1
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plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
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'../H8_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
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'../H8_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
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'../H8_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
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