139 lines
4.4 KiB
Gnuplot
139 lines
4.4 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 'plot_pes.eps'
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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 = 0.08
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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 = 0.06
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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 1 dt 1 lw 2 linecolor rgb "gray60"
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set style line 2 dt 1 lw 2 linecolor rgb "black"
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set style line 3 dt 1 lw 2 linecolor rgb "light-red"
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set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
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set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
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set style line 6 dt 1 lw 2 linecolor rgb "orange"
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set style line 7 dt 2 lw 2 linecolor rgb "orange"
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set style line 8 dt 1 lw 2 linecolor rgb "medium-blue"
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set label 1 'Distance (a_{0})' at screen 0.46,0.03 tc ls 2 #font 'Verdana,20'
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#set label 2 'Nonparallelity error (Hartree)' 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 0.34,0.75 tc ls 2 font 'Helvetica,26'
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set label 12 'F_2' at screen 0.79,0.75 tc ls 2 font 'Helvetica,26'
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set label 13 'ethylene' at screen 0.34,0.43 tc ls 2 font 'Helvetica,26'
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set label 14 'N_2' at screen 0.79,0.43 tc ls 2 font 'Helvetica,26'
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set label 15 'H_4' at screen 0.34,0.13 tc ls 2 font 'Helvetica,26'
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set label 16 'H_8' at screen 0.79,0.13 tc ls 2 font 'Helvetica,26'
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set format y "%.1f"
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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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# 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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set yrange[-100.25:-99.50]
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set ytics 0.2
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ymin=-100.25
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ymax=-99.85
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plot '../HF_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../HF_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../HF_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../HF_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../HF_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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unset ylabel
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unset label
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set xrange[0.95:8.0]
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xmin=0.95
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xmax=8.0
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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[-199.11:-198.6]
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set yrange[-199.11:-198.3]
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set ytics 0.2
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ymin=-199.11
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ymax=-198.6
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plot '../F2_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../F2_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../F2_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../F2_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../F2_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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set xrange[1.5:16.0]
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xmin=1.5
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xmax=16.0
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# VIEW 1:
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#set yrange[-78.40:-77.7]
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set yrange[-78.40:-77.3]
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set ytics 0.2
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ymin=-78.40
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ymax=-77.7
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set ylabel 'Energy (Hartree)'
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plot '../ethylene_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../ethylene_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../ethylene_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../ethylene_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../ethylene_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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unset ylabel
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set xrange[0.7:4.0]
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xmin=0.7
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xmax=4.0
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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[-109.30:-108.30]
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set yrange[-109.30:-107.80]
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set ytics 0.4
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ymin=-109.30
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ymax=-108.30
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plot '../N2_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../N2_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../N2_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../N2_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../N2_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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set xrange[1.0:10.0]
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xmin=1.0
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xmax=10.0
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# VIEW 1:
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#set yrange[-2.3:-1.7]
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set yrange[-2.3:-1.5]
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set ytics 0.2
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ymin=-2.3
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ymax=-1.7
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plot '../H4_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../H4_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../H4_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../H4_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../H4_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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set xrange[1.0:10.0]
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xmin=1.0
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xmax=10.0
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# VIEW 1:
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set yrange[-4.6:-3.0]
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set ytics 0.4
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ymin=-4.6
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ymax=-3.0
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plot '../H8_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
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'../H8_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
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'../H8_cc-pvdz/pes_fci.dat' w l ls 2 notitle
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# '../H8_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
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# '../H8_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
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