137 lines
4.9 KiB
Gnuplot
137 lines
4.9 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 5.3,7.3 enhanced color \
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font 'Helvetica,22' linewidth 2
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set output 'xe_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 2.0 linecolor rgb "black"
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set style line 3 dt 1 lw 2.0 linecolor rgb "light-red" pt 7 ps 2.0
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set style line 4 dt 1 lw 2.0 linecolor rgb "sea-green" pt 7 ps 2.0
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set style line 8 dt 1 lw 2.0 linecolor rgb "medium-blue" pt 7 ps 2.0
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set style line 13 dt 1 lw 2.0 linecolor rgb "light-red" pt 7 ps 2.0
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set style line 14 dt 1 lw 2.0 linecolor rgb "sea-green" pt 7 ps 2.0
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set style line 18 dt 1 lw 2.0 linecolor rgb "medium-blue" pt 7 ps 2.0
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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 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
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set label 11 'HF' at screen 0.34,0.95 tc ls 2 font 'Helvetica,26'
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set label 12 'F_2' at screen 0.79,0.95 tc ls 2 font 'Helvetica,26'
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set label 13 'ethylene' at screen 0.34,0.63 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 0.34,0.310 tc ls 2 font 'Helvetica,26'
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set label 16 'H_8' at screen 0.79,0.310 tc ls 2 font 'Helvetica,26'
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set format y "%.1f"
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set xrange[1:1e7]
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set xtics 10**2
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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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set ylabel 'Equilibrium geometry ({\305})'
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nel=8
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nel=1
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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_ooCI.dat' u 1:3 w lp ls 3 notitle, \
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'../HF_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
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'../HF_cc-pvdz/det_xe_ooCIo.dat' u 1:3 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[1.34:1.50]
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set ytics 0.05
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set format y "%.2f"
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nel=14
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nel=1
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plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../F2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
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'../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
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'../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
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bohr = 1./1.8897161646321
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set xrange[1:1e11]
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#set xtics 10**3
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set yrange[1.32:1.36]
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set ytics 0.01
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set format y "%.2f"
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set ylabel 'Equilibrium geometry ({\305})'
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nel=12
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nel=1
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plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \
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'../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:($3*bohr) w lp ls 3 notitle, \
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'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \
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'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:($3*bohr) w lp ls 4 notitle
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unset ylabel
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set xrange[1:1e9]
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set yrange[1.07:1.13]
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set format y "%.2f"
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set ytics 0.01
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nel=10
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nel=1
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plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../N2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
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'../N2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
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'../N2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 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[1.67:1.71]
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set format y "%.2f"
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set ytics 0.01
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set ylabel 'Equilibrium geometry (a_{0})'
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nel=4
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nel=1
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plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
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'../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
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'../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
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unset ylabel
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set xrange[1:1e9]
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#set xtics 10**3
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set yrange[1.77:1.82]
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set format y "%.2f"
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set ytics 0.01
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nel=8
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nel=1
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plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
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'../H8_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
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'../H8_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
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'../H8_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
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