loos/seniority
2
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

update plots

Browse Source
This commit is contained in:
kossoski 2022-02-23 16:07:39 +01:00
parent 432c8079ec
commit 04cfbb8126
9 changed files with 164 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
H8_cc-pvdz/pes_ooCISD.dat
View File

@ -41,9 +41,9 @@
4.4 -3.83778609 4.4 -3.83778609
4.5 -3.82174560 4.5 -3.82174560
4.6 -3.80645426 4.6 -3.80645426
4.7 -3.79187796 4.7 -4.01407595
4.8 -3.77798402 4.8 -4.01113518
4.9 -3.76474094 4.9 -4.00860920
5.0 -4.00645858 5.0 -4.00645858
5.1 -4.00462218 5.1 -4.00462218
5.2 -4.00305635 5.2 -4.00305635
@ -54,3 +54,5 @@
5.7 -3.99811604 5.7 -3.99811604
5.8 -3.99752949 5.8 -3.99752949
5.9 -3.99703282 5.9 -3.99703282
6.0 -3.99661258
6.1 -3.99625401

4
HF_cc-pvdz/plot_error.gnu
View File

@ -24,8 +24,8 @@ set yrange[1.0e-3:1.0]
set format y "10^{%T}" set format y "10^{%T}"
# VIEW 2 # VIEW 2
#set yrange[0.0:0.20] set yrange[0.0:0.20]
set yrange[0.0:0.01] #set yrange[0.0:0.01]
set format y "%.2f" set format y "%.2f"
################################################################################### ###################################################################################

8
ethylene_cc-pvdz/pes_ooCIo2.dat
View File

@ -21,3 +21,11 @@
3.4 -78.20721514 3.4 -78.20721514
3.5 -78.18963614 3.5 -78.18963614
3.6 -78.17241340 3.6 -78.17241340
3.7 -78.15565898
3.8 -78.13948298
3.9 -78.12396153
4.0 -78.10912700
4.2 -78.08163002
4.4 -78.05700643
4.6 -78.03518250
4.8 -78.01613055

132
plot_all/plot_pes.gnu Normal file
View File

@ -0,0 +1,132 @@
#!/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.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 'Nonparallelity 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]
xmin=0.5
xmax=6.0
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
#set yrange[-100.25:-99.85]
set yrange[-100.25:-99.50]
set ytics 0.2
ymin=-100.25
ymax=-99.85
plot '../HF_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../HF_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../HF_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../HF_cc-pvdz/pes_fci.dat' w l ls 2 notitle
unset ylabel
unset label
set xrange[0.95:8.0]
xmin=0.95
xmax=8.0
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
#set yrange[-199.11:-198.6]
set yrange[-199.11:-198.3]
set ytics 0.2
ymin=-199.11
ymax=-198.6
plot '../F2_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../F2_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../F2_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../F2_cc-pvdz/pes_fci.dat' w l ls 2 notitle
set xrange[1.5:16.0]
xmin=1.5
xmax=16.0
# VIEW 1:
#set yrange[-78.40:-77.7]
set yrange[-78.40:-77.3]
set ytics 0.2
ymin=-78.40
ymax=-77.7
set ylabel 'Energy (Hartree)'
plot '../ethylene_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../ethylene_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../ethylene_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../ethylene_cc-pvdz/pes_fci.dat' w l ls 2 notitle
unset ylabel
set xrange[0.7:4.0]
xmin=0.7
xmax=4.0
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
#set yrange[-109.30:-108.30]
set yrange[-109.30:-107.80]
set ytics 0.4
ymin=-109.30
ymax=-108.30
plot '../N2_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../N2_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../N2_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../N2_cc-pvdz/pes_fci.dat' w l ls 2 notitle
set xrange[1.0:10.0]
xmin=1.0
xmax=10.0
# VIEW 1:
#set yrange[-2.3:-1.7]
set yrange[-2.3:-1.5]
set ytics 0.2
ymin=-2.3
ymax=-1.7
plot '../H4_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../H4_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../H4_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../H4_cc-pvdz/pes_fci.dat' w l ls 2 notitle
set xrange[1.0:10.0]
xmin=1.0
xmax=10.0
# VIEW 1:
set yrange[-4.6:-3.0]
set ytics 0.4
ymin=-4.6
ymax=-3.0
plot '../H8_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../H8_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../H8_cc-pvdz/pes_ooCIS.dat' w l ls 3 notitle, \
'../H8_cc-pvdz/pes_fci.dat' w l ls 2 notitle

5
plot_all/plot_pes.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_pes.gnu
epspdf plot_pes.eps
okular plot_pes.pdf

4
plot_all/plot_stat.gnu
View File

@ -45,7 +45,7 @@ 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 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 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' #set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
@ -81,12 +81,14 @@ set xrange[1:1e11]
#set xtics 10**3 #set xtics 10**3
set yrange[0:0.50] set yrange[0:0.50]
set ytics 0.1 set ytics 0.1
set ylabel 'Nonparallelity error (Hartree)'
nel=12 nel=12
nel=1 nel=1
plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ '../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
'../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle '../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
unset ylabel
set xrange[1:1e9] set xrange[1:1e9]
set yrange[0:1.00] set yrange[0:1.00]
set ytics 0.2 set ytics 0.2

4
plot_all/plot_stat_opt.gnu
View File

@ -45,7 +45,7 @@ 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 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 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' #set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
@ -81,12 +81,14 @@ set xrange[1:1e11]
#set xtics 10**3 #set xtics 10**3
set yrange[0:0.50] set yrange[0:0.50]
set ytics 0.1 set ytics 0.1
set ylabel 'Nonparallelity error (Hartree)'
nel=12 nel=12
nel=1 nel=1
plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ '../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
'../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle '../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle
unset ylabel
set xrange[1:1e9] set xrange[1:1e9]
set yrange[0:1.00] set yrange[0:1.00]
set ytics 0.2 set ytics 0.2

4
plot_all/xe.gnu
View File

@ -46,7 +46,7 @@ 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 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 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' #set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' set label 11 'HF' at screen 0.34,0.94 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 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
@ -86,6 +86,7 @@ set xrange[1:1e11]
set yrange[2.49:2.57] set yrange[2.49:2.57]
set format y "%.2f" set format y "%.2f"
set ytics 0.02 set ytics 0.02
set ylabel 'Equilibrium geometry ({\305})'
nel=12 nel=12
nel=1 nel=1
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
@ -93,6 +94,7 @@ plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ '../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle '../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
unset ylabel
set xrange[1:1e9] set xrange[1:1e9]
set yrange[1.07:1.13] set yrange[1.07:1.13]
set format y "%.2f" set format y "%.2f"

4
plot_all/xe_opt.gnu
View File

@ -46,7 +46,7 @@ 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 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 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' #set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' set label 11 'HF' at screen 0.34,0.94 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 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26'
@ -86,6 +86,7 @@ set xrange[1:1e11]
set yrange[2.49:2.57] set yrange[2.49:2.57]
set format y "%.2f" set format y "%.2f"
set ytics 0.02 set ytics 0.02
set ylabel 'Equilibrium geometry ({\305})'
nel=12 nel=12
nel=1 nel=1
plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
@ -93,6 +94,7 @@ plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ '../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \
'../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle '../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle
unset ylabel
set xrange[1:1e9] set xrange[1:1e9]
set yrange[1.07:1.13] set yrange[1.07:1.13]
set format y "%.2f" set format y "%.2f"