151 lines
5.8 KiB
Gnuplot
151 lines
5.8 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 'freq.eps'
|
|
set encoding iso_8859_1
|
|
|
|
###################################################################################
|
|
###################################################################################
|
|
# SYSTEM DEPENDENT PART:
|
|
#set yrange[1e-2:1]
|
|
#set logscale y
|
|
#set format y "10^{%T}"
|
|
#set yrange[0:1]
|
|
|
|
set xrange[1:1e9]
|
|
set logscale x
|
|
set format x "10^{%T}"
|
|
|
|
###################################################################################
|
|
###################################################################################
|
|
|
|
set xtics 10**3
|
|
set mxtics 1
|
|
|
|
#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 = 0.09
|
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
|
if (!exists("MP_xGAP")) MP_xGAP = 0.10
|
|
if (!exists("MP_yGAP")) MP_yGAP = 0.07
|
|
|
|
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 2 dt 1 lw 1.5 linecolor rgb "black"
|
|
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
|
|
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
|
|
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
|
|
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
|
|
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
|
|
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
|
|
|
|
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
|
|
set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20'
|
|
set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20'
|
|
set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20'
|
|
set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26'
|
|
set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
|
|
set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26'
|
|
set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26'
|
|
set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26'
|
|
set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26'
|
|
|
|
hartree = 4.3597447222071e-18 # joules
|
|
bohr = 1./18897161646.321 # m
|
|
amu = 1.6605402e-27 # kg
|
|
c = 299792458.0 # m/s
|
|
mole = 6.02214076e23
|
|
|
|
|
|
set format y "%.0f"
|
|
|
|
set xrange[1:1e7]
|
|
set xtics 10**2
|
|
set yrange[4000:4700]
|
|
set ytics 200
|
|
nel=8
|
|
nel=1
|
|
mass1=1.0078250321
|
|
mass2=18.9984032
|
|
mu=mass1*mass2/(mass1+mass2)*amu
|
|
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
|
plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
|
'../HF_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
|
'../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
|
'../HF_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
|
unset ylabel
|
|
unset label
|
|
|
|
set xrange[1:1e10]
|
|
set yrange[600:1200]
|
|
set ytics 100
|
|
nel=14
|
|
nel=1
|
|
mass1=18.9984032
|
|
mass2=18.9984032
|
|
mu=mass1*mass2/(mass1+mass2)*amu
|
|
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
|
plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
|
'../F2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
|
'../F2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
|
'../F2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
|
|
|
set xrange[1:1e11]
|
|
#set xtics 10**3
|
|
set yrange[780:900]
|
|
set ytics 20
|
|
nel=12
|
|
nel=1
|
|
mass1=14.0156500642
|
|
mass2=14.0156500642
|
|
mu=mass1*mass2/(mass1+mass2)*amu
|
|
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
|
plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
|
'../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
|
'../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
|
'../ethylene_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
|
|
|
set xrange[1:1e9]
|
|
set yrange[2300:2800]
|
|
set ytics 100
|
|
nel=10
|
|
nel=1
|
|
mass1=14.003074
|
|
mass2=14.003074
|
|
mu=mass1*mass2/(mass1+mass2)*amu
|
|
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
|
|
plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
|
|
'../N2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
|
|
'../N2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
|
|
'../N2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
|
|
|
|
set xrange[1:1e5]
|
|
#set xtics 10**2
|
|
set yrange[0.58:0.68]
|
|
set format y "%.2f"
|
|
set ytics 0.02
|
|
nel=4
|
|
nel=1
|
|
plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
|
'../H4_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
|
'../H4_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
|
'../H4_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|
|
|
|
set xrange[1:1e9]
|
|
#set xtics 10**3
|
|
set yrange[1.14:1.30]
|
|
set format y "%.2f"
|
|
set ytics 0.05
|
|
nel=8
|
|
nel=1
|
|
plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
|
|
'../H8_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
|
|
'../H8_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
|
|
'../H8_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
|