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This commit is contained in:
kossoski 2022-02-04 20:11:34 +01:00
parent 5195d1ef5b
commit e298659da6
15 changed files with 270 additions and 72 deletions
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3
F2_cc-pvdz/pes_ooCIo2.5.dat
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@ -2,7 +2,7 @@
1.0 -198.79407622
1.05 -198.88569475
1.1 -198.95111686
1.15 -198.99751854
1.15 -198.99823375
1.2 -199.02945917
1.25 -199.05233009
1.3 -199.06640451
@ -12,3 +12,4 @@
1.5 -199.07821879
1.55 -199.07544215
1.6 -199.06868120
1.65 -199.06805953

15
F2_cc-pvdz/pes_s4.dat
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@ -17,4 +17,17 @@
1.8 -199.06723682
1.9 -199.06084170
2.0 -199.05555123
2.1 -199.05143880
2.1 -199.05143395
2.2 -199.04838420
2.3 -199.04621682
2.4 -199.04472869
2.5 -199.04373300
2.6 -199.04307703
2.7 -199.04264385
2.8 -199.04239023
2.9 -199.04710349
3.0 -199.04175269
3.1 -199.04172893
3.2 -199.04169377
3.3 -199.04169568
3.4 -199.04174708

2
F2_cc-pvdz/plot_error.gnu
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@ -81,6 +81,8 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

2
F2_cc-pvdz/plot_pes.gnu
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@ -115,6 +115,8 @@ set label 30 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIs2.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \

133
H8_cc-pvdz/pes_ooCIo1.dat
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@ -1,73 +1,72 @@
1.0 -3.37929557
1.1 -3.74202831
1.2 -3.99219453
1.3 -4.16348700
1.4 -4.27842383
1.5 -4.35267751
1.6 -4.39745871
1.7 -4.41983860
1.75 -4.42483949
1.8 -4.42642854
1.85 -4.42510914
1.9 -4.42164116
1.95 -4.41574328
2.0 -4.40806196
2.05 -4.39888236
2.1 -4.38844700
2.15 -4.37697014
1.0 -3.37929168
1.1 -3.74202673
1.2 -3.99219347
1.3 -4.16348629
1.4 -4.27842406
1.5 -4.35267741
1.6 -4.39745503
1.7 -4.41983614
1.75 -4.42483876
1.8 -4.42674620
1.85 -4.42543368
1.9 -4.42131205
1.95 -4.41574261
2.0 -4.40806201
2.05 -4.39888245
2.1 -4.38844701
2.2 -4.36463605
2.25 -4.35160645
2.3 -4.33802094
2.4 -4.30962834
2.5 -4.28017620
2.3 -4.33802093
2.4 -4.30962837
2.5 -4.28017619
2.6 -4.25022479
2.7 -4.22022010
2.7 -4.22022007
2.8 -4.19050008
2.9 -4.16131470
2.9 -4.16131469
3.0 -4.13284500
3.1 -4.10521666
3.2 -4.07851248
3.3 -4.05277983
3.4 -4.02804056
3.5 -3.90881540
3.6 -3.98153577
3.7 -3.90642832
3.8 -3.85221936
3.9 -3.83580483
4.0 -3.82072758
4.1 -3.80578873
4.2 -3.73994722
4.3 -3.72346894
4.4 -3.70780332
4.5 -3.69287848
4.6 -3.67864836
4.7 -3.66507479
4.8 -3.65211818
4.9 -3.63976119
5.0 -3.62795952
5.1 -3.61670036
5.2 -3.60594683
5.3 -3.59567909
5.4 -3.58586940
5.5 -3.57650673
5.6 -3.56757173
5.7 -3.55903577
5.8 -3.64180510
5.9 -3.63544468
6.0 -3.62940657
6.1 -3.62358968
6.2 -3.61801341
6.3 -3.61266742
6.4 -3.60701485
6.5 -3.60262985
6.6 -3.59792046
6.7 -3.59335635
6.8 -3.58907190
6.9 -3.58493240
7.0 -3.58095188
7.5 -3.56342822
8.0 -3.54924681
8.5 -3.53772159
9.0 -4.73653177
9.5 -2.67177406
10.0 -2.26327181
3.2 -4.07851247
3.3 -4.05277982
3.4 -4.02804057
3.5 -4.00429701
3.6 -3.98153578
3.7 -3.95973517
3.8 -3.73769107
3.9 -3.91889778
4.0 -3.84192657
4.1 -3.82337756
4.2 -3.80614642
4.3 -3.79000195
4.4 -3.77479815
4.5 -3.76043901
4.6 -3.74685174
4.7 -3.73397771
4.8 -3.72176847
4.9 -3.71018162
5.0 -3.69917971
5.1 -3.68872931
5.2 -3.67879991
5.3 -3.66936313
5.4 -3.66039339
5.5 -3.39679896
5.6 -3.64375808
5.7 -3.63632979
5.8 -3.62871700
5.9 -3.62174416
6.0 -3.61511232
6.1 -3.60880392
6.2 -3.60280341
6.3 -3.59709486
6.4 -3.59166404
6.5 -3.58649752
6.6 -3.58158123
6.7 -3.57690317
6.8 -3.57245111
6.9 -3.56821397
7.0 -3.56418076
7.5 -3.54672570
8.0 -3.53299951
8.5 -3.52211179
9.0 -3.51337281
9.5 -3.52047412
10.0 -6.52157704

73
H8_cc-pvdz/pes_ooCIo1_1.dat Normal file
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@ -0,0 +1,73 @@
1.0 -3.37929557
1.1 -3.74202831
1.2 -3.99219453
1.3 -4.16348700
1.4 -4.27842383
1.5 -4.35267751
1.6 -4.39745871
1.7 -4.41983860
1.75 -4.42483949
1.8 -4.42642854
1.85 -4.42510914
1.9 -4.42164116
1.95 -4.41574328
2.0 -4.40806196
2.05 -4.39888236
2.1 -4.38844700
2.15 -4.37697014
2.2 -4.36463605
2.25 -4.35160645
2.3 -4.33802094
2.4 -4.30962834
2.5 -4.28017620
2.6 -4.25022479
2.7 -4.22022010
2.8 -4.19050008
2.9 -4.16131470
3.0 -4.13284500
3.1 -4.10521666
3.2 -4.07851248
3.3 -4.05277983
3.4 -4.02804056
3.5 -3.90881540
3.6 -3.98153577
3.7 -3.90642832
3.8 -3.85221936
3.9 -3.83580483
4.0 -3.82072758
4.1 -3.80578873
4.2 -3.73994722
4.3 -3.72346894
4.4 -3.70780332
4.5 -3.69287848
4.6 -3.67864836
4.7 -3.66507479
4.8 -3.65211818
4.9 -3.63976119
5.0 -3.62795952
5.1 -3.61670036
5.2 -3.60594683
5.3 -3.59567909
5.4 -3.58586940
5.5 -3.57650673
5.6 -3.56757173
5.7 -3.55903577
5.8 -3.64180510
5.9 -3.63544468
6.0 -3.62940657
6.1 -3.62358968
6.2 -3.61801341
6.3 -3.61266742
6.4 -3.60701485
6.5 -3.60262985
6.6 -3.59792046
6.7 -3.59335635
6.8 -3.58907190
6.9 -3.58493240
7.0 -3.58095188
7.5 -3.56342822
8.0 -3.54924681
8.5 -3.53772159
9.0 -4.73653177
9.5 -2.67177406
10.0 -2.26327181

1
HF_cc-pvdz/plot_error.gnu
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@ -76,6 +76,7 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

21
N2_cc-pvdz/pes_ooCIo2.dat
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@ -16,3 +16,24 @@
1.7 -108.95470159
1.8 -108.91017348
1.9 -108.86886257
2.0 -108.84077599
2.1 -108.83459323
2.2 -108.79128242
2.3 -108.72246329
2.4 -108.75577869
2.5 -108.70168980
2.6 -108.69457918
2.7 -108.68882591
2.8 -108.68432432
2.9 -108.68060736
3.0 -108.67758906
3.1 -108.67511801
3.2 -108.67308683
3.3 -108.67141560
3.4 -108.67001229
3.5 -108.66885662
3.6 -108.66789065
3.7 -108.66708106
3.8 -108.66640007
3.9 -108.66582706
4.0 -108.66535194

5
N2_cc-pvdz/pes_ooCIs2.dat Normal file
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@ -0,0 +1,5 @@
0.7 -107.75293455
0.75 -108.22652505
0.8 -108.56215206
0.85 -108.74598631
0.9 -108.95404331

7
N2_cc-pvdz/pes_s4.dat
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@ -20,4 +20,9 @@
2.1 -108.92922308
2.2 -108.91958058
2.3 -108.91280037
2.4 -108.90812698
2.4 -108.90812687
2.5 -108.90459884
2.6 -108.90196959
2.7 -108.90001756
2.8 -108.89856314
2.9 -108.89747847

1
N2_cc-pvdz/plot_error.gnu
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@ -74,6 +74,7 @@ set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

1
N2_cc-pvdz/plot_pes.gnu
View File

@ -123,6 +123,7 @@ set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIs2.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \

5
N2_cc-pvdz/plot_stat.gnu
View File

@ -14,10 +14,13 @@ set format y "10^{%T}"
set xrange[-0.1:4.1]
set yrange[1e-2:1]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 1
#set xtics 1
set mxtics 1
set logscale y

64
determinants/determinants.f90 Normal file
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@ -0,0 +1,64 @@
program determinants
implicit none
integer*16 :: o, v
integer*16 :: e, k
integer*16 :: n
! read(*,*) o, v
read(*,*) e, k
o = e/2
v = k - o
!!!!!!!!!!!!!!!!!!!!!!!
! HF
n = 1
write(*,*) '0 ', n
! CIo1
n = n + 2*o*v + o*v
write(*,*) '1 ', n
! CIo1.5
n = n + o*v*(o+v-2)
write(*,*) '1.5 ', n
! CIo2
n = n + o*(o-1)*v*(v-1)*15/4
write(*,*) '2 ', n
! CIo2.5
n = n + o*(o-1)*v*(v-1)*(o+v-4)*3/2
write(*,*) '2.5 ', n
! CIo3
n = n + o*(o-1)*(o-2)*v*(v-1)*(v-2)*13/12 + o*(o-1)*v*(v-1)*((v-2)*(v-3)+(o-2)*(o-3)+3*(o-2)*(v-2))/2
!n = n + o*(o-1)*v*(v-1) * ( (o-2)*(v-2)*31/6 + (v-2)*(v-3) + (o-2)*(o-3) ) / 2
write(*,*) '3 ', n
!!!!!!!!!!!!!!!!!!!!!!!
write(*,*)
!!!!!!!!!!!!!!!!!!!!!!!
! HF
n = 1
write(*,*) '0 ', n
! CIS
n = n + 2*o*v
write(*,*) '1 ', n
! CISD
!n = o*v + o*v*(o+v-2) + o*(o-1)*v*(v-1)*3/2
n = n + o*v * ( 3*o*v -(o+v) + 1 ) / 2
write(*,*) '2 ', n
! CISDT
!n = 2*o*(o-1)*v*(v-1) + o*(o-1)*v*(v-1)*(o+v-4) + o*(o-1)*(o-2)*v*(v-1)*(v-2)*5/9
!n = o*(o-1)*v*(v-1) * ( 2 + (o+v-4) + (o-2)*(v-2)*5/9 )
n = n + o*(o-1)*v*(v-1) * ( 5*o*v -(o+v) + 2 ) / 9
write(*,*) '3 ', n
!!!!!!!!!!!!!!!!!!!!!!!
end program determinants

9
ethylene_cc-pvdz/pes_s2.dat
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@ -25,4 +25,11 @@
3.8 -77.95669727
3.9 -77.94459756
4.0 -77.93321308
4.2 -77.91253107
4.2 -77.91253103
4.4 -77.89456357
4.6 -77.87923085
4.8 -77.86642181
5.0 -77.85589649
5.2 -77.84735682
5.4 -77.84051191
5.6 -77.83508041