75 lines
3.0 KiB
Gnuplot
75 lines
3.0 KiB
Gnuplot
#!/bin/gnuplot
|
|
|
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
|
#set output 'plot_pes.png'
|
|
set terminal postscript eps size 5.3,7.3 enhanced color \
|
|
font 'Helvetica,22' linewidth 2
|
|
set output 'plot_pes_frac.eps'
|
|
|
|
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
|
|
|
if (!exists("MP_LEFT")) MP_LEFT = 0.15
|
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
|
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
|
if (!exists("MP_xGAP")) MP_xGAP = 0.11
|
|
if (!exists("MP_yGAP")) MP_yGAP = 0.06
|
|
|
|
set multiplot layout 3,2 rowsfirst \
|
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
|
|
|
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
|
|
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 8 dt 1 lw 2 linecolor rgb "medium-blue"
|
|
|
|
set label 1 'Distance (a_{0})' at screen 0.46,0.03 tc ls 2 #font 'Verdana,20'
|
|
#set label 2 'Non-parallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
|
set label 11 'HF' at screen 0.34,0.75 tc ls 2 font 'Helvetica,26'
|
|
set label 12 'F_2' at screen 0.79,0.75 tc ls 2 font 'Helvetica,26'
|
|
set label 13 'ethylene' at screen 0.34,0.43 tc ls 2 font 'Helvetica,26'
|
|
set label 14 'N_2' at screen 0.79,0.43 tc ls 2 font 'Helvetica,26'
|
|
set label 15 'H_4' at screen 0.34,0.13 tc ls 2 font 'Helvetica,26'
|
|
set label 16 'H_8' at screen 0.79,0.13 tc ls 2 font 'Helvetica,26'
|
|
|
|
set format y "%.1f"
|
|
|
|
set xrange[0.5:6.0]
|
|
set yrange[0:1.0]
|
|
set ytics 0.2
|
|
plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat ../HF_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
unset ylabel
|
|
unset label
|
|
|
|
set xrange[0.95:8.0]
|
|
set yrange[0:1.0]
|
|
set ytics 0.2
|
|
plot '< paste ../F2_cc-pvdz/pes_fci.dat ../F2_cc-pvdz/pes_rhf.dat ../F2_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
|
|
set xrange[1.5:16.0]
|
|
set yrange[0:1.0]
|
|
set ytics 0.2
|
|
set ylabel 'Energy (Hartree)'
|
|
plot '< paste ../ethylene_cc-pvdz/pes_fci.dat ../ethylene_cc-pvdz/pes_rhf.dat ../ethylene_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
|
|
unset ylabel
|
|
set xrange[0.7:4.0]
|
|
set yrange[0:1.0]
|
|
set ytics 0.2
|
|
plot '< paste ../N2_cc-pvdz/pes_fci.dat ../N2_cc-pvdz/pes_rhf.dat ../N2_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
|
|
set xrange[1.0:10.0]
|
|
set yrange[0:1.0]
|
|
set ytics 0.2
|
|
plot '< paste ../H4_cc-pvdz/pes_fci.dat ../H4_cc-pvdz/pes_rhf.dat ../H4_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
|
|
set xrange[1.0:10.0]
|
|
set yrange[0:1.0]
|
|
plot '< paste ../H8_cc-pvdz/pes_fci.dat ../H8_cc-pvdz/pes_rhf.dat ../H8_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
|
|
|
|
pause -1
|