mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-31 10:43:38 +01:00
174 lines
5.4 KiB
Gnuplot
174 lines
5.4 KiB
Gnuplot
#!/usr/bin/gnuplot -persist
|
|
#
|
|
#
|
|
# G N U P L O T
|
|
# Version 5.0 patchlevel 3 last modified 2016-02-21
|
|
#
|
|
# Copyright (C) 1986-1993, 1998, 2004, 2007-2016
|
|
# Thomas Williams, Colin Kelley and many others
|
|
#
|
|
# gnuplot home: http://www.gnuplot.info
|
|
# faq, bugs, etc: type "help FAQ"
|
|
# immediate help: type "help" (plot window: hit 'h')
|
|
set terminal png
|
|
set output '../_static/cn3_energy.png'
|
|
unset clip points
|
|
set clip one
|
|
unset clip two
|
|
set bar 1.000000 front
|
|
set border 31 front lt black linewidth 1.000 dashtype solid
|
|
set zdata
|
|
set ydata
|
|
set xdata
|
|
set y2data
|
|
set x2data
|
|
set boxwidth
|
|
set style fill empty border
|
|
set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1
|
|
set style circle radius graph 0.02, first 0.00000, 0.00000
|
|
set style ellipse size graph 0.05, 0.03, first 0.00000 angle 0 units xy
|
|
set dummy x, y
|
|
set format x "% h"
|
|
set format y "% h"
|
|
set format x2 "% h"
|
|
set format y2 "% h"
|
|
set format z "% h"
|
|
set format cb "% h"
|
|
set format r "% h"
|
|
set timefmt "%d/%m/%y,%H:%M"
|
|
set angles radians
|
|
set tics back
|
|
set grid nopolar
|
|
set grid xtics nomxtics ytics nomytics noztics nomztics \
|
|
nox2tics nomx2tics noy2tics nomy2tics nocbtics nomcbtics
|
|
set grid layerdefault lt 0 linewidth 0.500 dashtype solid, lt 0 linewidth 0.500 dashtype solid
|
|
set raxis
|
|
set style parallel front lt black linewidth 2.000 dashtype solid
|
|
set key title "" center
|
|
set key inside right top vertical Right noreverse enhanced autotitle nobox
|
|
set key noinvert samplen 4 spacing 1 width 0 height 0
|
|
set key maxcolumns 0 maxrows 0
|
|
set key noopaque
|
|
unset label
|
|
unset arrow
|
|
set style increment default
|
|
unset style line
|
|
unset style arrow
|
|
set style histogram clustered gap 2 title textcolor lt -1
|
|
unset object
|
|
set style textbox transparent margins 1.0, 1.0 border
|
|
unset logscale
|
|
set logscale x 10
|
|
set offsets 0, 0, 0, 0
|
|
set pointsize 1
|
|
set pointintervalbox 1
|
|
set encoding default
|
|
unset polar
|
|
unset parametric
|
|
unset decimalsign
|
|
set view 60, 30, 1, 1
|
|
set samples 100, 100
|
|
set isosamples 10, 10
|
|
set surface
|
|
unset contour
|
|
set cntrlabel format '%8.3g' font '' start 5 interval 20
|
|
set mapping cartesian
|
|
set datafile separator whitespace
|
|
unset hidden3d
|
|
set cntrparam order 4
|
|
set cntrparam linear
|
|
set cntrparam levels auto 5
|
|
set cntrparam points 5
|
|
set size ratio 0 1,1
|
|
set origin 0,0
|
|
set style data points
|
|
set style function lines
|
|
unset xzeroaxis
|
|
unset yzeroaxis
|
|
unset zzeroaxis
|
|
unset x2zeroaxis
|
|
unset y2zeroaxis
|
|
set xyplane relative 0.5
|
|
set tics scale 1, 0.5, 1, 1, 1
|
|
set mxtics default
|
|
set mytics default
|
|
set mztics default
|
|
set mx2tics default
|
|
set my2tics default
|
|
set mcbtics default
|
|
set mrtics default
|
|
set xtics border in scale 1,0.5 mirror norotate autojustify
|
|
set xtics norangelimit autofreq
|
|
set ytics border in scale 1,0.5 mirror norotate autojustify
|
|
set ytics norangelimit autofreq
|
|
set ztics border in scale 1,0.5 nomirror norotate autojustify
|
|
set ztics norangelimit autofreq
|
|
unset x2tics
|
|
unset y2tics
|
|
set cbtics border in scale 1,0.5 mirror norotate autojustify
|
|
set cbtics norangelimit autofreq
|
|
set rtics axis in scale 1,0.5 nomirror norotate autojustify
|
|
set rtics norangelimit autofreq
|
|
unset paxis 1 tics
|
|
unset paxis 2 tics
|
|
unset paxis 3 tics
|
|
unset paxis 4 tics
|
|
unset paxis 5 tics
|
|
unset paxis 6 tics
|
|
unset paxis 7 tics
|
|
set title ""
|
|
set title font "" norotate
|
|
set timestamp bottom
|
|
set timestamp ""
|
|
set timestamp font "" norotate
|
|
set rrange [ * : * ] noreverse nowriteback
|
|
set trange [ * : * ] noreverse nowriteback
|
|
set urange [ * : * ] noreverse nowriteback
|
|
set vrange [ * : * ] noreverse nowriteback
|
|
set xlabel "Number of determinants"
|
|
set xlabel font "" textcolor lt -1 norotate
|
|
set x2label ""
|
|
set x2label font "" textcolor lt -1 norotate
|
|
set xrange [ * : * ] noreverse nowriteback
|
|
set x2range [ * : * ] noreverse nowriteback
|
|
set ylabel "Energy (au)"
|
|
set ylabel font "" textcolor lt -1 rotate by -270
|
|
set y2label ""
|
|
set y2label font "" textcolor lt -1 rotate by -270
|
|
set yrange [ * : * ] noreverse nowriteback
|
|
set y2range [ * : * ] noreverse nowriteback
|
|
set zlabel ""
|
|
set zlabel font "" textcolor lt -1 norotate
|
|
set zrange [ * : * ] noreverse nowriteback
|
|
set cblabel ""
|
|
set cblabel font "" textcolor lt -1 rotate by -270
|
|
set cbrange [ * : * ] noreverse nowriteback
|
|
set paxis 1 range [ * : * ] noreverse nowriteback
|
|
set paxis 2 range [ * : * ] noreverse nowriteback
|
|
set paxis 3 range [ * : * ] noreverse nowriteback
|
|
set paxis 4 range [ * : * ] noreverse nowriteback
|
|
set paxis 5 range [ * : * ] noreverse nowriteback
|
|
set paxis 6 range [ * : * ] noreverse nowriteback
|
|
set paxis 7 range [ * : * ] noreverse nowriteback
|
|
set zero 1e-08
|
|
set lmargin -1
|
|
set bmargin -1
|
|
set rmargin -1
|
|
set tmargin -1
|
|
set pm3d explicit at s
|
|
set pm3d scansautomatic
|
|
set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean
|
|
set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB
|
|
set palette rgbformulae 7, 5, 15
|
|
set colorbox default
|
|
set colorbox vertical origin screen 0.9, 0.2, 0 size screen 0.05, 0.6, 0 front bdefault
|
|
set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted
|
|
set loadpath
|
|
set fontpath
|
|
set psdir
|
|
set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5
|
|
GNUTERM = "qt"
|
|
x = 0.0
|
|
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'
|
|
# EOF
|