188 lines
6.5 KiB
Plaintext
188 lines
6.5 KiB
Plaintext
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#!/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 'freq_HF.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 = 0.14
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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 = 0.15
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#if (!exists("MP_yGAP")) MP_yGAP = 0.07
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if (!exists("MP_LEFT")) MP_LEFT = 0.10
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if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
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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 = 0.11
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if (!exists("MP_yGAP")) MP_yGAP = 0.07
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set multiplot layout 3,3 columnsfirst \
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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 11 'cc-pVDZ' at screen 0.20,0.94 tc ls 2 font 'Helvetica,26'
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set label 12 'cc-pVTZ' at screen 0.20,0.62 tc ls 2 font 'Helvetica,26'
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set label 13 'cc-pVQZ' at screen 0.20,0.31 tc ls 2 font 'Helvetica,26'
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set label 21 'cc-pVDZ' at screen 0.53,0.94 tc ls 2 font 'Helvetica,26'
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set label 22 'cc-pVTZ' at screen 0.53,0.62 tc ls 2 font 'Helvetica,26'
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set label 23 'cc-pVQZ' at screen 0.53,0.31 tc ls 2 font 'Helvetica,26'
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set label 31 'cc-pVDZ' at screen 0.86,0.94 tc ls 2 font 'Helvetica,26'
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set label 32 'cc-pVTZ' at screen 0.86,0.62 tc ls 2 font 'Helvetica,26'
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set label 33 'cc-pVQZ' at screen 0.86,0.31 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 xrange[1:1e9]
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set xtics 10**2
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set yrange[0:0.30]
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set ytics 0.1
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nel=8
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nel=1
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plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
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'../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
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'../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
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unset ylabel
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unset label
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set xrange[1:1e9]
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set xtics 10**2
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set yrange[0:0.30]
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set ytics 0.1
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set ylabel 'Nonparallelity error (Hartree)'
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nel=8
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nel=1
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plot '../HF_cc-pvtz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
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'../HF_cc-pvtz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
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'../HF_cc-pvtz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
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unset ylabel
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unset label
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set xrange[1:1e9]
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set xtics 10**2
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set yrange[0:0.30]
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set ytics 0.1
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nel=8
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nel=1
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plot '../HF_cc-pvqz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
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'../HF_cc-pvqz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
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'../HF_cc-pvqz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
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unset ylabel
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unset label
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set format y "%.0f"
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set xrange[1:1e9]
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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_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../HF_cc-pvdz/det_aD_CIo.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[1:1e9]
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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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#set format y ""
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set ylabel 'Vibrational frequency (cm^{-1})'
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plot '../HF_cc-pvtz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../HF_cc-pvtz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../HF_cc-pvtz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../HF_cc-pvtz/det_aD_CIo.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[1:1e9]
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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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set xlabel 'Number of determinants'
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plot '../HF_cc-pvqz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
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'../HF_cc-pvqz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../HF_cc-pvqz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../HF_cc-pvqz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
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unset xlabel
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unset ylabel
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unset label
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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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set xtics 10**2
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set mxtics 1
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set yrange[0.89:0.93]
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set format y "%.2f"
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set ytics 0.01
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plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
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'../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
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'../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
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set ylabel "Equilibrium distance ({\305})"
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plot '../HF_cc-pvtz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../HF_cc-pvtz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
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'../HF_cc-pvtz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
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'../HF_cc-pvtz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
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unset ylabel
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plot '../HF_cc-pvqz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../HF_cc-pvqz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
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'../HF_cc-pvqz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
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'../HF_cc-pvqz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
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