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https://github.com/QuantumPackage/qp2.git
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174 lines
5.4 KiB
Gnuplot
174 lines
5.4 KiB
Gnuplot
#!/usr/bin/gnuplot -persist
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#
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#
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# G N U P L O T
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# Version 5.0 patchlevel 3 last modified 2016-02-21
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#
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# Copyright (C) 1986-1993, 1998, 2004, 2007-2016
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# Thomas Williams, Colin Kelley and many others
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#
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# gnuplot home: http://www.gnuplot.info
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# faq, bugs, etc: type "help FAQ"
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# immediate help: type "help" (plot window: hit 'h')
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set terminal png
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set output '../_static/cn3_energy.png'
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unset clip points
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set clip one
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unset clip two
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set bar 1.000000 front
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set border 31 front lt black linewidth 1.000 dashtype solid
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set zdata
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set ydata
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set xdata
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set y2data
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set x2data
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set boxwidth
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set style fill empty border
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set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1
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set style circle radius graph 0.02, first 0.00000, 0.00000
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set style ellipse size graph 0.05, 0.03, first 0.00000 angle 0 units xy
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set dummy x, y
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set format x "% h"
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set format y "% h"
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set format x2 "% h"
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set format y2 "% h"
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set format z "% h"
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set format cb "% h"
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set format r "% h"
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set timefmt "%d/%m/%y,%H:%M"
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set angles radians
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set tics back
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set grid nopolar
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set grid xtics nomxtics ytics nomytics noztics nomztics \
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nox2tics nomx2tics noy2tics nomy2tics nocbtics nomcbtics
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set grid layerdefault lt 0 linewidth 0.500 dashtype solid, lt 0 linewidth 0.500 dashtype solid
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set raxis
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set style parallel front lt black linewidth 2.000 dashtype solid
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set key title "" center
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set key inside right top vertical Right noreverse enhanced autotitle nobox
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set key noinvert samplen 4 spacing 1 width 0 height 0
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set key maxcolumns 0 maxrows 0
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set key noopaque
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unset label
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unset arrow
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set style increment default
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unset style line
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unset style arrow
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set style histogram clustered gap 2 title textcolor lt -1
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unset object
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set style textbox transparent margins 1.0, 1.0 border
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unset logscale
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set logscale x 10
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set offsets 0, 0, 0, 0
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set pointsize 1
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set pointintervalbox 1
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set encoding default
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unset polar
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unset parametric
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unset decimalsign
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set view 60, 30, 1, 1
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set samples 100, 100
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set isosamples 10, 10
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set surface
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unset contour
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set cntrlabel format '%8.3g' font '' start 5 interval 20
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set mapping cartesian
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set datafile separator whitespace
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unset hidden3d
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set cntrparam order 4
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set cntrparam linear
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set cntrparam levels auto 5
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set cntrparam points 5
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set size ratio 0 1,1
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set origin 0,0
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set style data points
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set style function lines
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unset xzeroaxis
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unset yzeroaxis
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unset zzeroaxis
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unset x2zeroaxis
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unset y2zeroaxis
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set xyplane relative 0.5
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set tics scale 1, 0.5, 1, 1, 1
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set mxtics default
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set mytics default
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set mztics default
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set mx2tics default
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set my2tics default
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set mcbtics default
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set mrtics default
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set xtics border in scale 1,0.5 mirror norotate autojustify
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set xtics norangelimit autofreq
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set ytics border in scale 1,0.5 mirror norotate autojustify
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set ytics norangelimit autofreq
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set ztics border in scale 1,0.5 nomirror norotate autojustify
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set ztics norangelimit autofreq
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unset x2tics
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unset y2tics
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set cbtics border in scale 1,0.5 mirror norotate autojustify
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set cbtics norangelimit autofreq
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set rtics axis in scale 1,0.5 nomirror norotate autojustify
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set rtics norangelimit autofreq
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unset paxis 1 tics
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unset paxis 2 tics
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unset paxis 3 tics
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unset paxis 4 tics
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unset paxis 5 tics
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unset paxis 6 tics
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unset paxis 7 tics
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set title ""
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set title font "" norotate
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set timestamp bottom
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set timestamp ""
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set timestamp font "" norotate
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set rrange [ * : * ] noreverse nowriteback
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set trange [ * : * ] noreverse nowriteback
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set urange [ * : * ] noreverse nowriteback
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set vrange [ * : * ] noreverse nowriteback
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set xlabel "Number of determinants"
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set xlabel font "" textcolor lt -1 norotate
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set x2label ""
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set x2label font "" textcolor lt -1 norotate
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set xrange [ * : * ] noreverse nowriteback
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set x2range [ * : * ] noreverse nowriteback
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set ylabel "Energy (au)"
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set ylabel font "" textcolor lt -1 rotate by -270
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set y2label ""
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set y2label font "" textcolor lt -1 rotate by -270
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set yrange [ * : * ] noreverse nowriteback
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set y2range [ * : * ] noreverse nowriteback
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set zlabel ""
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set zlabel font "" textcolor lt -1 norotate
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set zrange [ * : * ] noreverse nowriteback
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set cblabel ""
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set cblabel font "" textcolor lt -1 rotate by -270
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set cbrange [ * : * ] noreverse nowriteback
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set paxis 1 range [ * : * ] noreverse nowriteback
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set paxis 2 range [ * : * ] noreverse nowriteback
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set paxis 3 range [ * : * ] noreverse nowriteback
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set paxis 4 range [ * : * ] noreverse nowriteback
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set paxis 5 range [ * : * ] noreverse nowriteback
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set paxis 6 range [ * : * ] noreverse nowriteback
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set paxis 7 range [ * : * ] noreverse nowriteback
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set zero 1e-08
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set lmargin -1
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set bmargin -1
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set rmargin -1
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set tmargin -1
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set pm3d explicit at s
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set pm3d scansautomatic
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set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean
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set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB
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set palette rgbformulae 7, 5, 15
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set colorbox default
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set colorbox vertical origin screen 0.9, 0.2, 0 size screen 0.05, 0.6, 0 front bdefault
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set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted
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set loadpath
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set fontpath
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set psdir
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set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5
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GNUTERM = "qt"
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x = 0.0
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plot 'energy.dat' index 0 u 1:3 w lp title 'Excited state, E_{var}', 'energy.dat' index 0 u 1:2 w lp title 'Ground state, E_{var}', 'energy.dat' index 1 u 1:3 w errorlines title 'Excited state, E_{var}+PT2', 'energy.dat' index 1 u 1:2 w errorlines title 'Ground state, E_{var}+PT2'
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# EOF
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