45 lines
1.4 KiB
Plaintext
45 lines
1.4 KiB
Plaintext
|
#!/bin/gnuplot
|
||
|
|
|
||
|
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||
|
|
#set output 'plot_pes.png'
|
||
|
|
|
||
|
|
#set xrange[0.95:6.0]
|
||
|
|
set xrange[0.95:10.0]
|
||
|
|
# VIEW 1:
|
||
|
|
#set yrange[-199.35:-198.75]
|
||
|
|
# VIEW 2:
|
||
|
|
set yrange[-199.35:-199.00]
|
||
|
|
|
||
|
|
set style line 1 dt 1 lw 1 linecolor rgb "gray"
|
||
|
|
set style line 2 dt 1 lw 1 linecolor rgb "red"
|
||
|
|
set style line 3 dt 1 lw 1 linecolor rgb "green"
|
||
|
|
set style line 4 dt 1 lw 1 linecolor rgb "blue"
|
||
|
|
set style line 5 dt 2 lw 1 linecolor rgb "blue"
|
||
|
|
set style line 6 dt 1 lw 1 linecolor rgb "orange"
|
||
|
|
|
||
|
|
set xlabel 'Distance (angstrom)'
|
||
|
|
set ylabel 'Energy (Hartree)'
|
||
|
|
|
||
|
|
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
||
|
|
'pes_s4.e2.dat' w l ls 3 notitle, \
|
||
|
|
'pes_s6.e3.dat' w l ls 3 notitle, \
|
||
|
|
'pes_s8.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_pccd.dat' w l ls 6 notitle, \
|
||
|
|
'pes_fci.dat' w l ls 2 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
|