update
This commit is contained in:
kossoski
parent
3d2e43ee0b
commit
22d305d117
@ -86,6 +86,7 @@ set label 20 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,
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plot 'pes_rhf.dat' w l ls 1 notitle, \
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'pes_CISD.dat' w l ls 3 notitle, \
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'pes_CISDT.dat' w l ls 3 notitle, \
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'pes_CISDTQ.dat' w l ls 3 notitle, \
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'pes_s0.dat' w l ls 8 notitle, \
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'pes_s2.dat' w l ls 8 notitle, \
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'pes_s4.dat' w l ls 8 notitle, \
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@ -23,11 +23,11 @@ set mxtics 1
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# VIEW 1:
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set yrange[1.34:1.50]
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set ytics 0.02
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set format y "%.2f"
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###################################################################################
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###################################################################################
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set ytics 0.02
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set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
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@ -54,12 +54,12 @@
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5.7 -3.93961604
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5.8 -3.94012202
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5.9 -3.94060339
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6.0 -3.94106391
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#6.1 -3.93960957
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#6.2 -3.93673111
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6.0 -3.94106391
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6.1 -3.94150395
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6.2 -3.94193508
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6.3 -3.94234878
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#6.4 -4.03895963
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#6.5 -3.93781661
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6.5 -3.94315183
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6.6 -3.94353415
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6.7 -3.94390984
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6.8 -3.94427435
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@ -67,7 +67,7 @@
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7.0 -3.94498504
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7.5 -3.94652098
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8.0 -3.94774171
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#8.5 -3.94767783
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8.5 -3.94767121
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9.0 -3.94873438
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9.5 -3.94935359
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10.0 -3.94969371
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@ -51,3 +51,6 @@
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5.4 -4.00058863
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5.5 -3.99962778
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5.6 -3.99881039
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5.7 -3.99811604
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5.8 -3.99752949
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5.9 -3.99703282
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@ -42,3 +42,24 @@
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4.5 -3.81908266
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4.6 -3.80411459
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4.7 -3.78982876
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4.8 -3.77619566
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4.9 -3.76318494
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5.0 -3.75076838
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5.1 -3.73891850
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5.2 -3.72755022
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5.3 -3.71676400
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5.4 -3.70647287
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5.5 -3.69673618
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5.6 -3.68789743
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5.7 -3.67834582
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5.8 -3.66982692
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5.9 -3.66170076
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6.0 -3.65395003
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6.1 -3.64655730
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6.2 -3.63950597
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6.3 -3.63278250
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6.4 -3.62637128
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6.5 -3.62025757
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6.6 -3.61442713
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6.7 -3.60886287
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6.8 -3.60356681
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@ -1 +1,3 @@
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1.0 -3.44375043
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1.1 -3.80584264
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1.2 -4.05493740
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@ -24,3 +24,50 @@
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2.7 -4.26461423
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2.8 -4.23363769
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2.9 -4.20336457
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3.0 -4.17400938
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3.1 -4.14572503
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3.2 -4.10746165
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3.3 -4.09274385
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3.4 -4.06815391
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3.5 -4.04482786
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3.6 -4.02276101
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3.7 -4.00192010
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3.8 -3.98224706
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3.9 -3.96368930
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4.0 -3.94619204
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4.1 -3.92969140
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4.2 -3.91412802
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4.3 -3.89944756
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4.4 -3.88558526
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4.5 -3.87248716
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4.6 -3.86010896
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4.7 -3.84840289
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4.8 -3.83732837
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4.9 -3.82683968
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5.0 -3.81690508
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5.1 -3.80749045
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5.2 -3.79856329
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5.3 -3.79009741
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5.4 -3.78206414
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5.5 -3.77443927
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5.6 -3.76719986
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5.7 -3.76032477
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5.8 -3.75379422
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5.9 -3.74759022
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6.0 -3.74169432
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6.1 -3.73609119
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6.2 -3.73076556
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6.3 -3.72570301
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6.4 -3.72089049
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6.5 -3.71631549
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6.6 -3.71196536
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6.7 -3.70782934
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6.8 -3.70389650
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6.9 -3.70015661
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7.0 -3.69660005
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7.5 -3.68125736
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8.0 -3.66927499
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8.5 -3.65985482
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9.0 -3.65237340
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9.5 -3.64635057
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10.0 -3.64142188
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@ -1,4 +1,5 @@
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0.65 -100.05395002
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0.8 -100.20581641
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0.85 -100.22127021
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0.9 -100.22731775
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0.95 -100.22684695
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@ -2,9 +2,12 @@
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mol='n2'
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path='/home/fabris/ongoing_projects/seniority/Manuscript'
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#path='/home/fabris/ongoing_projects/seniority/Manuscript'
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path='/home/fabris/seniority/Manuscript'
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cp plot_pes.pdf $path/${mol}_pes.pdf
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cp plot_error.pdf $path/${mol}_pes_error.pdf
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cp plot_stat.pdf $path/${mol}_pes_stat.pdf
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cp plot_closeness.pdf $path/${mol}_pes_closeness.pdf
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cp freq.pdf $path/${mol}_freq.pdf
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cp xe.pdf $path/${mol}_xe.pdf
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150
NPE/freq.gnu
Normal file
150
NPE/freq.gnu
Normal file
@ -0,0 +1,150 @@
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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 5.3,7.3 enhanced color \
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font 'Helvetica,22' 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 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_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[1:1e10]
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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_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../F2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../F2_cc-pvdz/det_aD_CIo.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[780:900]
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set ytics 20
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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 * 10**10
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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_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../ethylene_cc-pvdz/det_aD_CIo.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_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
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'../N2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
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'../N2_cc-pvdz/det_aD_CIo.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_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
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'../H4_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
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'../H4_cc-pvdz/det_aD_CIo.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_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
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'../H8_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
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'../H8_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
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150
NPE/freq_opt.gnu
Normal file
150
NPE/freq_opt.gnu
Normal file
@ -0,0 +1,150 @@
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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 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
|
||||
bohr = 1./18897161646.321 # m
|
||||
amu = 1.6605402e-27 # kg
|
||||
c = 299792458.0 # m/s
|
||||
mole = 6.02214076e23
|
||||
|
||||
|
||||
set format y "%.0f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[4000:4700]
|
||||
set ytics 200
|
||||
nel=8
|
||||
nel=1
|
||||
mass1=1.0078250321
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[600:1200]
|
||||
set ytics 100
|
||||
nel=14
|
||||
nel=1
|
||||
mass1=18.9984032
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[780:900]
|
||||
set ytics 20
|
||||
nel=12
|
||||
nel=1
|
||||
mass1=14.0156500642
|
||||
mass2=14.0156500642
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[2300:2800]
|
||||
set ytics 100
|
||||
nel=10
|
||||
nel=1
|
||||
mass1=14.003074
|
||||
mass2=14.003074
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0.58:0.68]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.14:1.30]
|
||||
set format y "%.2f"
|
||||
set ytics 0.05
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
118
NPE/plot_distance.gnu
Normal file
118
NPE/plot_distance.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_distance.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.70]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:1.10]
|
||||
set ytics 0.2
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.10]
|
||||
set ytics 0.2
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.40]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.60]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.20]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
118
NPE/plot_stat.gnu
Normal file
118
NPE/plot_stat.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_stat.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.30]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:0.40]
|
||||
set ytics 0.1
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
118
NPE/plot_stat_opt.gnu
Normal file
118
NPE/plot_stat_opt.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_stat_opt.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.30]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:0.40]
|
||||
set ytics 0.1
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
129
NPE/xe.gnu
Normal file
129
NPE/xe.gnu
Normal file
@ -0,0 +1,129 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'xe.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0.89:0.93]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[1.34:1.50]
|
||||
set ytics 0.05
|
||||
set format y "%.2f"
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[2.49:2.57]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[1.07:1.13]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[1.67:1.71]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.77:1.81]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
129
NPE/xe_opt.gnu
Normal file
129
NPE/xe_opt.gnu
Normal file
@ -0,0 +1,129 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'xe_opt.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0.89:0.93]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[1.34:1.50]
|
||||
set ytics 0.05
|
||||
set format y "%.2f"
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[2.49:2.57]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[1.07:1.13]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[1.67:1.71]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.77:1.81]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
@ -5,3 +5,4 @@
|
||||
2.52053 -78.32771016
|
||||
2.6 -78.32672973
|
||||
2.7 -78.32073233
|
||||
2.8 -78.31078294
|
||||
|
||||
@ -17,3 +17,7 @@
|
||||
3.0 -78.27648526
|
||||
3.1 -78.25993892
|
||||
3.2 -78.24261516
|
||||
3.3 -78.22491713
|
||||
3.4 -78.20721514
|
||||
3.5 -78.18963614
|
||||
3.6 -78.17241340
|
||||
|
||||
150
plot_all/freq.gnu
Normal file
150
plot_all/freq.gnu
Normal file
@ -0,0 +1,150 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'freq.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.15
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.10
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
hartree = 4.3597447222071e-18 # joules
|
||||
bohr = 1./18897161646.321 # m
|
||||
amu = 1.6605402e-27 # kg
|
||||
c = 299792458.0 # m/s
|
||||
mole = 6.02214076e23
|
||||
|
||||
|
||||
set format y "%.0f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[4000:4700]
|
||||
set ytics 200
|
||||
nel=8
|
||||
nel=1
|
||||
mass1=1.0078250321
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[600:1200]
|
||||
set ytics 100
|
||||
nel=14
|
||||
nel=1
|
||||
mass1=18.9984032
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[780:900]
|
||||
set ytics 20
|
||||
nel=12
|
||||
nel=1
|
||||
mass1=14.0156500642
|
||||
mass2=14.0156500642
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[2300:2800]
|
||||
set ytics 100
|
||||
nel=10
|
||||
nel=1
|
||||
mass1=14.003074
|
||||
mass2=14.003074
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0.58:0.68]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.14:1.30]
|
||||
set format y "%.2f"
|
||||
set ytics 0.05
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
5
plot_all/freq.sh
Executable file
5
plot_all/freq.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot freq.gnu
|
||||
epspdf freq.eps
|
||||
okular freq.pdf
|
||||
150
plot_all/freq_opt.gnu
Normal file
150
plot_all/freq_opt.gnu
Normal file
@ -0,0 +1,150 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'freq_opt.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.15
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.10
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
hartree = 4.3597447222071e-18 # joules
|
||||
bohr = 1./18897161646.321 # m
|
||||
amu = 1.6605402e-27 # kg
|
||||
c = 299792458.0 # m/s
|
||||
mole = 6.02214076e23
|
||||
|
||||
|
||||
set format y "%.0f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[4000:4700]
|
||||
set ytics 200
|
||||
nel=8
|
||||
nel=1
|
||||
mass1=1.0078250321
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[600:1200]
|
||||
set ytics 100
|
||||
nel=14
|
||||
nel=1
|
||||
mass1=18.9984032
|
||||
mass2=18.9984032
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[780:900]
|
||||
set ytics 20
|
||||
nel=12
|
||||
nel=1
|
||||
mass1=14.0156500642
|
||||
mass2=14.0156500642
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[2300:2800]
|
||||
set ytics 100
|
||||
nel=10
|
||||
nel=1
|
||||
mass1=14.003074
|
||||
mass2=14.003074
|
||||
mu=mass1*mass2/(mass1+mass2)*amu
|
||||
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
||||
plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0.58:0.68]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.14:1.30]
|
||||
set format y "%.2f"
|
||||
set ytics 0.05
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
||||
5
plot_all/freq_opt.sh
Executable file
5
plot_all/freq_opt.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot freq_opt.gnu
|
||||
epspdf freq_opt.eps
|
||||
okular freq_opt.pdf
|
||||
118
plot_all/plot_distance.gnu
Normal file
118
plot_all/plot_distance.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_distance.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.70]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:1.10]
|
||||
set ytics 0.2
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.10]
|
||||
set ytics 0.2
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.40]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.60]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.20]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle
|
||||
|
||||
5
plot_all/plot_distance.sh
Executable file
5
plot_all/plot_distance.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot plot_distance.gnu
|
||||
epspdf plot_distance.eps
|
||||
okular plot_distance.pdf
|
||||
118
plot_all/plot_stat.gnu
Normal file
118
plot_all/plot_stat.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_stat.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.30]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:0.40]
|
||||
set ytics 0.1
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
5
plot_all/plot_stat.sh
Executable file
5
plot_all/plot_stat.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot plot_stat.gnu
|
||||
epspdf plot_stat.eps
|
||||
okular plot_stat.pdf
|
||||
118
plot_all/plot_stat_opt.gnu
Normal file
118
plot_all/plot_stat_opt.gnu
Normal file
@ -0,0 +1,118 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'plot_stat_opt.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0:0.30]
|
||||
set ytics 0.1
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[0:0.40]
|
||||
set ytics 0.1
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[0:0.50]
|
||||
set ytics 0.1
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[0:1.00]
|
||||
set ytics 0.2
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
|
||||
|
||||
5
plot_all/plot_stat_opt.sh
Executable file
5
plot_all/plot_stat_opt.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot plot_stat_opt.gnu
|
||||
epspdf plot_stat_opt.eps
|
||||
okular plot_stat_opt.pdf
|
||||
129
plot_all/xe.gnu
Normal file
129
plot_all/xe.gnu
Normal file
@ -0,0 +1,129 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'xe.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0.89:0.93]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[1.34:1.50]
|
||||
set ytics 0.05
|
||||
set format y "%.2f"
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[2.49:2.57]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[1.07:1.13]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[1.67:1.71]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.77:1.81]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
|
||||
5
plot_all/xe.sh
Executable file
5
plot_all/xe.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot xe.gnu
|
||||
epspdf xe.eps
|
||||
okular xe.pdf
|
||||
129
plot_all/xe_opt.gnu
Normal file
129
plot_all/xe_opt.gnu
Normal file
@ -0,0 +1,129 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,7.3 enhanced color \
|
||||
font 'Helvetica,22' linewidth 2
|
||||
set output 'xe_opt.eps'
|
||||
set encoding iso_8859_1
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-2:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
#set yrange[0:1]
|
||||
|
||||
set xrange[1:1e9]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||
|
||||
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.09
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
||||
|
||||
set multiplot layout 3,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
|
||||
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
||||
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
||||
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
||||
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
||||
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
||||
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
||||
|
||||
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
||||
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
||||
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
||||
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
||||
set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26'
|
||||
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
||||
|
||||
set format y "%.1f"
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xtics 10**2
|
||||
set yrange[0.89:0.93]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../HF_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
unset ylabel
|
||||
unset label
|
||||
|
||||
set xrange[1:1e10]
|
||||
set yrange[1.34:1.50]
|
||||
set ytics 0.05
|
||||
set format y "%.2f"
|
||||
nel=14
|
||||
nel=1
|
||||
plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e11]
|
||||
#set xtics 10**3
|
||||
set yrange[2.49:2.57]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
nel=12
|
||||
nel=1
|
||||
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
set yrange[1.07:1.13]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=10
|
||||
nel=1
|
||||
plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../N2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e5]
|
||||
#set xtics 10**2
|
||||
set yrange[1.67:1.71]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=4
|
||||
nel=1
|
||||
plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
|
||||
set xrange[1:1e9]
|
||||
#set xtics 10**3
|
||||
set yrange[1.77:1.81]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
nel=8
|
||||
nel=1
|
||||
plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
|
||||
'../H8_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
|
||||
5
plot_all/xe_opt.sh
Executable file
5
plot_all/xe_opt.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot xe_opt.gnu
|
||||
epspdf xe_opt.eps
|
||||
okular xe_opt.pdf
|
||||
Loading…
Reference in New Issue
Block a user