55 lines
1.5 KiB
Plaintext
55 lines
1.5 KiB
Plaintext
|
#!/bin/gnuplot
|
||
|
|
|
||
|
|
#r=1.1 angs
|
||
|
|
|
||
|
|
efci=-109.27724761
|
||
|
|
|
||
|
|
#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,18' linewidth 2
|
||
|
|
set output 'plot.eps'
|
||
|
|
|
||
|
|
xmin=-0.1
|
||
|
|
xmax=3.5
|
||
|
|
ymin=0.0
|
||
|
|
ymax=1.0
|
||
|
|
|
||
|
|
set grid
|
||
|
|
|
||
|
|
#set format y "%.0e*10^{%T}"
|
||
|
|
set format y "10^{%T}"
|
||
|
|
|
||
|
|
#set xrange[-0.1:3.1]
|
||
|
|
set xrange[-0.1:5.1]
|
||
|
|
#set yrange[0.0:0.2]
|
||
|
|
|
||
|
|
set logscale y
|
||
|
|
set yrange[1e-5:1]
|
||
|
|
#set yrange[1e-4:1.0]
|
||
|
|
|
||
|
|
#set xrange[1.9:3.1]
|
||
|
|
#set yrange[0.0:0.006]
|
||
|
|
|
||
|
|
set style line 1 dt 1 lw 1 linecolor rgb "gray60" pt 13 ps 1.75
|
||
|
|
set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps 1.75
|
||
|
|
set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
|
||
|
|
set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
|
||
|
|
|
||
|
|
set style line 11 dt 1 lw 1.5 linecolor rgb "gray60"
|
||
|
|
set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.75
|
||
|
|
set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
|
||
|
|
set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
|
||
|
|
|
||
|
|
set xlabel 'Computational scaling'
|
||
|
|
set ylabel 'Energy error (Hartree)'
|
||
|
|
|
||
|
|
plot 'r1.1_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||
|
|
'r1.1_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||
|
|
'r1.1_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||
|
|
'r1.1_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
|
||
|
|
'r1.1_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||
|
|
'r1.1_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||
|
|
|
||
|
|
#pause -1
|