update scripts
This commit is contained in:
kossoski
parent
13e0daf6c6
commit
e82a7a7ac8
@ -1,64 +0,0 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,5.3 enhanced color \
|
||||
font 'Helvetica,24' linewidth 2
|
||||
set output 'plot_closeness.eps'
|
||||
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
# SYSTEM DEPENDENT PART:
|
||||
#set yrange[1e-3:1]
|
||||
#set logscale y
|
||||
#set format y "10^{%T}"
|
||||
set yrange[0:1.1]
|
||||
set ytics 0.2
|
||||
|
||||
set xrange[1:1e10]
|
||||
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 = 0.13
|
||||
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||
|
||||
set multiplot layout 1,2 rowsfirst \
|
||||
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||
|
||||
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
|
||||
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
|
||||
|
||||
|
||||
set xlabel 'Number of determinants'
|
||||
set ylabel 'Closeness error (Hartree)'
|
||||
|
||||
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
|
||||
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \
|
||||
'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle
|
||||
#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||
# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||
|
||||
unset ylabel
|
||||
unset label
|
||||
set format y ""
|
||||
|
||||
plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \
|
||||
'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \
|
||||
'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle
|
||||
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||
@ -73,13 +73,13 @@ f(x) = a*x+b
|
||||
fit [2.0:2.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||
set label 1 'RHF' at 2.5,-2.00 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||
fit [4.7:5.5] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
|
||||
set label 2 'CISD' at 5.2,-1.960 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
set label 2 'CISD' at 5.2,-1.958 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [5.2:5.8] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
|
||||
set label 3 'CISDT' at 5.5,-1.982 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [7.5:8.5] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'hCI1' at 8.5,-1.738 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
set label 11 'hCI1' at 8.5,-1.734 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.5:8.5] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'hCI2' at 8.5,-1.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
set label 12 'hCI2' at 8.5,-1.979 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [6.0:6.5] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||
set label 13 'hCI3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
@ -106,6 +106,12 @@ a=0; b=0
|
||||
|
||||
fit [2.0:2.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||
set label 1 'RHF' at 2.5,-2.00 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||
fit [5.0:5.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
|
||||
set label 10 'oo-CIS' at 5.2,-1.826 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [5.0:5.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
|
||||
set label 2 'oo-CISD' at 5.2,-1.990 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [8.0:8.5] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
|
||||
set label 12 'oo-hCI1' at 8.5,-1.987 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
||||
|
||||
|
||||
@ -19,7 +19,7 @@ set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
# VIEW 1:
|
||||
set yrange[1.14:1.30]
|
||||
set yrange[1.10:1.30]
|
||||
set format y "%.2f"
|
||||
set ytics 0.02
|
||||
###################################################################################
|
||||
|
||||
@ -15,7 +15,7 @@ set encoding iso_8859_1
|
||||
set xrange[-0.1:4.1]
|
||||
|
||||
# VIEW 1:
|
||||
set yrange[1.10:1.30]
|
||||
set yrange[1.10:1.35]
|
||||
set format y "%.2f"
|
||||
###################################################################################
|
||||
###################################################################################
|
||||
|
||||
@ -58,7 +58,7 @@
|
||||
6.1 -3.94150395
|
||||
6.2 -3.94193508
|
||||
6.3 -3.94234878
|
||||
#6.4 -4.03895963
|
||||
6.4 -3.93442801
|
||||
6.5 -3.94315183
|
||||
6.6 -3.94353415
|
||||
6.7 -3.94390984
|
||||
|
||||
@ -30,44 +30,44 @@
|
||||
3.3 -4.11109850
|
||||
3.4 -4.09510850
|
||||
3.5 -4.08084119
|
||||
3.6 -3.93691760
|
||||
3.7 -3.94291467
|
||||
3.8 -3.94852453
|
||||
3.9 -3.95368281
|
||||
4.0 -3.95837581
|
||||
4.1 -3.96261362
|
||||
4.2 -3.96641888
|
||||
4.3 -3.96982056
|
||||
4.4 -3.97284938
|
||||
4.5 -3.97553718
|
||||
4.6 -3.97791502
|
||||
4.7 -3.98001312
|
||||
4.8 -3.98185971
|
||||
4.9 -3.98348150
|
||||
5.0 -3.98490323
|
||||
5.1 -3.98614736
|
||||
5.2 -3.98723443
|
||||
5.3 -3.98818294
|
||||
5.4 -3.98900950
|
||||
5.5 -3.98972894
|
||||
5.6 -3.99035429
|
||||
5.7 -3.99089764
|
||||
5.8 -3.99136882
|
||||
5.9 -3.99177700
|
||||
6.0 -3.99213022
|
||||
6.1 -3.99243568
|
||||
6.2 -3.99269915
|
||||
6.3 -3.99292640
|
||||
6.4 -3.99312217
|
||||
6.5 -3.99329038
|
||||
6.6 -3.99343484
|
||||
6.7 -3.99355867
|
||||
6.8 -3.99366461
|
||||
6.9 -3.99375509
|
||||
7.0 -3.99383222
|
||||
7.5 -3.99407450
|
||||
8.0 -3.99417600
|
||||
8.5 -3.99421427
|
||||
9.0 -3.99422631
|
||||
9.5 -3.99422880
|
||||
10.0 -3.99422869
|
||||
3.6 -4.06822459
|
||||
3.7 -4.05716238
|
||||
3.8 -4.04753961
|
||||
3.9 -4.03922875
|
||||
4.0 -4.03209782
|
||||
4.1 -4.02601439
|
||||
4.2 -4.02085070
|
||||
4.3 -4.01648604
|
||||
4.4 -4.01280983
|
||||
4.5 -4.00972279
|
||||
4.6 -4.00713633
|
||||
4.7 -4.00497360
|
||||
4.8 -4.00316808
|
||||
4.9 -4.00166270
|
||||
5.0 -4.00040903
|
||||
5.1 -3.99936605
|
||||
5.2 -3.99849929
|
||||
5.3 -3.99777946
|
||||
5.4 -3.99718185
|
||||
5.5 -3.99668702
|
||||
5.6 -3.99627602
|
||||
5.7 -3.99593650
|
||||
5.8 -3.99565576
|
||||
5.9 -3.99542282
|
||||
6.0 -3.99523067
|
||||
6.1 -3.99507053
|
||||
6.2 -3.99493884
|
||||
6.3 -3.99483011
|
||||
6.4 -3.99473878
|
||||
6.5 -3.99466387
|
||||
6.6 -3.99460047
|
||||
6.7 -3.99454911
|
||||
6.8 -3.99450527
|
||||
6.9 -3.99446810
|
||||
7.0 -3.99443773
|
||||
7.5 -3.99433981
|
||||
8.0 -3.99429128
|
||||
8.5 -3.99426383
|
||||
9.0 -3.99424743
|
||||
9.5 -3.99423789
|
||||
10.0 -3.99423250
|
||||
|
||||
@ -73,14 +73,14 @@ fit [6.5:7.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
|
||||
set label 3 'CISDT' at 7.1,-3.724 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [6.0:7.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
|
||||
set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'hCI1' at 7.0,-3.560 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'hCI2' at 7.0,-3.600 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||
set label 13 'hCI3' at 6.3,-3.700 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'hCI1' at 8.5,-3.150 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'hCI2' at 8.5,-3.610 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||
set label 13 'hCI3' at 8.5,-3.866 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
set label 20 'FCI' at 8.0,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
||||
set label 20 'FCI' at 8.5,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
||||
|
||||
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
||||
'pes_CISD.dat' w l ls 3 notitle, \
|
||||
@ -102,6 +102,19 @@ unset label
|
||||
unset ylabel
|
||||
set format y ""
|
||||
|
||||
fit [3.0:4.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||
set label 1 'RHF' at 3.0,-3.810 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||
fit [6.5:7.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
|
||||
set label 10 'oo-CIS' at 7.1,-3.340 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [6.5:7.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
|
||||
set label 2 'oo-CISD' at 7.1,-3.560 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'oo-hCI1' at 8.5,-3.580 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'oo-hCI2' at 8.5,-3.695 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
set label 20 'FCI' at 8.5,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
||||
|
||||
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
||||
'pes_ooCIS.dat' w l ls 3 notitle, \
|
||||
'pes_ooCISD.dat' w l ls 3 notitle, \
|
||||
|
||||
@ -19,7 +19,7 @@ set xtics 10**3
|
||||
set mxtics 1
|
||||
|
||||
# VIEW 1:
|
||||
set yrange[1.77:1.81]
|
||||
set yrange[1.77:1.82]
|
||||
set format y "%.2f"
|
||||
set ytics 0.01
|
||||
###################################################################################
|
||||
|
||||
@ -1,8 +0,0 @@
|
||||
0.65 -100.05395002
|
||||
0.8 -100.20581641
|
||||
0.85 -100.22127021
|
||||
0.9 -100.22731775
|
||||
0.95 -100.22684695
|
||||
1.0 -100.22189555
|
||||
1.05 -100.21391078
|
||||
1.1 -100.20393898
|
||||
@ -1,32 +0,0 @@
|
||||
0.5 -99.45687478
|
||||
0.55 -99.71090931
|
||||
0.6 -99.88189011
|
||||
0.65 -99.99602039
|
||||
0.7 -100.07070786
|
||||
0.75 -100.11847634
|
||||
0.8 -100.14503289
|
||||
0.85 -100.16044683
|
||||
0.9 -100.16655255
|
||||
0.95 -100.16620723
|
||||
1.0 -100.16144013
|
||||
1.05 -100.15370365
|
||||
1.1 -100.14403109
|
||||
1.15 -100.13313790
|
||||
1.2 -100.12169628
|
||||
1.25 -100.11005476
|
||||
1.3 -100.09840795
|
||||
1.35 -100.08718412
|
||||
1.4 -100.07631643
|
||||
1.45 -100.06598555
|
||||
1.5 -100.05621453
|
||||
1.6 -100.03671856
|
||||
1.7 -100.02411561
|
||||
1.8 -100.01205708
|
||||
1.9 -100.00243938
|
||||
2.0 -99.99496646
|
||||
2.1 -99.98930125
|
||||
2.2 -99.98508974
|
||||
2.3 -99.98200146
|
||||
2.4 -99.97975784
|
||||
2.5 -99.97813699
|
||||
2.6 -99.97697037
|
||||
@ -31,16 +31,16 @@
|
||||
4.8 -78.01613055
|
||||
5.0 -78.01664273
|
||||
5.2 -77.98517879
|
||||
5.4 -77.97289399
|
||||
5.6 -77.96242176
|
||||
5.8 -77.95353700
|
||||
6.0 -77.94602578
|
||||
6.2 -77.93970613
|
||||
6.4 -77.93438589
|
||||
6.6 -77.92991048
|
||||
6.8 -77.93727738
|
||||
7.0 -77.92296206
|
||||
7.2 -77.92029974
|
||||
5.4 -77.98271343
|
||||
5.6 -77.98729739
|
||||
5.8 -77.99094114
|
||||
6.0 -77.99386505
|
||||
6.2 -77.99623589
|
||||
6.4 -77.99817640
|
||||
6.6 -77.99977991
|
||||
6.8 -78.00105807
|
||||
7.0 -78.00222683
|
||||
7.2 -78.00315827
|
||||
7.4 -78.00393787
|
||||
7.6 -78.00459165
|
||||
7.8 -78.00513896
|
||||
|
||||
@ -67,10 +67,10 @@ f(x) = a*x+b
|
||||
|
||||
fit [3.0:3.6] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||
set label 1 'RHF' at 3.6,-77.75 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||
fit [8.0:10.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
|
||||
set label 2 'CISD' at 9.0,-77.816 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [8.0:10.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
|
||||
set label 3 'CISDT' at 9.0,-77.869 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [9.5:11.5] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
|
||||
set label 2 'CISD' at 10.5,-77.805 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [8.5:10.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
|
||||
set label 3 'CISDT' at 9.5,-77.867 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [8.0:10.0] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
|
||||
set label 4 'CISDTQ' at 9.0,-78.052 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [13.0:15.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
|
||||
@ -114,6 +114,8 @@ fit [8.0:9.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
|
||||
set label 2 'oo-CISD' at 9.0,-77.978 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [13.0:14.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'oo-hCI1' at 13.0,-77.797 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [13.0:14.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'oo-hCI2' at 13.0,-78.025 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20'
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user