99 lines
3.5 KiB
Gnuplot
99 lines
3.5 KiB
Gnuplot
#!/bin/gnuplot
|
|
|
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
|
#set output 'plot_pes.png'
|
|
|
|
set terminal postscript eps size 5.3,3.0 enhanced color \
|
|
font 'Helvetica,16' linewidth 2
|
|
set output 'plot_pes.eps'
|
|
|
|
xmin=1.5
|
|
xmax=16.0
|
|
ymin=-78.36
|
|
ymax=-77.8
|
|
|
|
#set xrange[0.95:6.0]
|
|
set xrange[1.5:16.0]
|
|
# VIEW 1:
|
|
set yrange[-78.36:-77.8]
|
|
# VIEW 2:
|
|
#set yrange[-199.11:-198.90]
|
|
|
|
set style line 1 dt 1 lw 2 linecolor rgb "gray"
|
|
set style line 2 dt 1 lw 2 linecolor rgb "black"
|
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
|
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
|
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
|
|
set style line 6 dt 1 lw 2 linecolor rgb "orange"
|
|
set style line 7 dt 2 lw 2 linecolor rgb "orange"
|
|
|
|
set style line 13 dt 1 lw 2 linecolor rgb "red"
|
|
set style line 14 dt 1 lw 2 linecolor rgb "forest-green"
|
|
set style line 15 dt 2 lw 2 linecolor rgb "forest-green"
|
|
|
|
set xlabel "Distance (a_{0})"
|
|
set ylabel 'Energy (Hartree)'
|
|
|
|
# get the relation of x- and y-range
|
|
dx = xmax-xmin
|
|
dy = ymax-ymin
|
|
s1 = dx/dy
|
|
# get ratio of axes
|
|
s2 = 3.0/5.3
|
|
# helper function for getting the rotation angle of the labels in degree
|
|
deg(x) = x/pi*180.0
|
|
r(x) = deg(atan(s1*s2*x))
|
|
# function for fitting
|
|
f(x) = a*x+b
|
|
|
|
fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
|
#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
|
|
|
fit [5.0:7.0] [*:*] f(x) 'pes_e2.dat' u 1:($2) via a,b
|
|
set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
|
fit [5.0:7.0] [*:*] f(x) 'pes_e3.dat' u 1:($2) via a,b
|
|
set label 3 'CISDT' at 5.0,-198.95 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
|
fit [5.0:7.0] [*:*] f(x) 'pes_e4.dat' u 1:($2) via a,b
|
|
set label 4 'CISDTQ' at 5.0,-199.037 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
|
|
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
|
set label 12 'CIo2' at 7.0,-198.923 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
|
set label 13 'CIo3' at 7.0,-199.037 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
|
|
set label 14 'CIo4' at 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
|
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
|
set label 20 'FCI' at 9.0,-199.062 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
|
|
|
|
|
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
|
'pes_e2.dat' w l ls 3 notitle, \
|
|
'pes_e3.dat' w l ls 3 notitle, \
|
|
'pes_e4.dat' w l ls 3 notitle, \
|
|
'pes_CIo1.dat' w l ls 5 notitle, \
|
|
'pes_CIo1.5.dat' w l ls 5 notitle, \
|
|
'pes_CIo2.dat' w l ls 4 notitle, \
|
|
'pes_CIo2.5.dat' w l ls 5 notitle, \
|
|
'pes_CIo3.dat' w l ls 4 notitle, \
|
|
'pes_CIo3.5.dat' w l ls 5 notitle, \
|
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
|
'pes_ooCIe2.dat' w l ls 13 notitle, \
|
|
'pes_ooCIo1.dat' w l ls 15 notitle, \
|
|
'pes_fci.dat' w l ls 2 notitle
|
|
# 'pes_ooCISD.dat' w l ls 13 notitle, \
|
|
# 'pes_ooCIo1.dat' w l ls 15 notitle, \
|
|
# 'pes_ooCIo2.dat' w l ls 14 notitle, \
|
|
# 'pes_ooCIo1.5.dat' w l ls 15 notitle, \
|
|
# 'pes_pccd.dat' w l ls 6 notitle, \
|
|
# 'pes_ccsd.dat' w l ls 6 notitle, \
|
|
# 'pes_ccsdt.dat' w l ls 6 notitle, \
|
|
# 'pes_s0.e2.dat' w l ls 1 notitle, \
|
|
# 'pes_s2.e2.dat' w l ls 1 notitle, \
|
|
# 'pes_s2.e3.dat' w l ls 1 notitle, \
|
|
# 'pes_s4.e3.dat' w l ls 1 notitle, \
|
|
# 'pes_s0.e4.dat' w l ls 1 notitle, \
|
|
# 'pes_s2.e4.dat' w l ls 1 notitle, \
|
|
# 'pes_s4.e4.dat' w l ls 1 notitle, \
|
|
|
|
#pause -1
|