LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-21 11:53:31 +01:00
Code Releases Activity

Fixed tests

Browse Source
This commit is contained in:
Anthony Scemama 2020-03-27 15:54:03 +01:00
parent 938935425f
commit 4269327046
8 changed files with 39093 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Basis/AOBasis.ml
View File

@ -87,7 +87,7 @@ let test_case name t =
in
let a = ERI.to_list a |> List.rev_map f |> List.rev in
let r = ERI.to_list r |> List.rev_map f |> List.rev in
Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-06))))))) "ERI" a r
Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI" a r
in
let check_eri_lr title a r =
@ -96,7 +96,7 @@ let test_case name t =
in
let a = ERI_lr.to_list a |> List.rev_map f |> List.rev in
let r = ERI_lr.to_list r |> List.rev_map f |> List.rev in
Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-06))))))) "ERI_lr" a r
Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI_lr" a r
in
let test_overlap () =

5
test_files/lih.xyz Normal file
View File

@ -0,0 +1,5 @@
2
LiH
Li 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.639920

5964
test_files/lih_eri.ref Normal file
View File

File diff suppressed because it is too large Load Diff

5964
test_files/lih_eri_lr.ref Normal file
View File

File diff suppressed because it is too large Load Diff

69
test_files/lih_kin.ref Normal file
View File

@ -0,0 +1,69 @@
1 1 3.611833164750e+00
1 2 -7.043972403440e-01
2 2 1.714942506008e-01
1 3 1.334243764489e-02
2 3 2.523613418040e-02
3 3 4.207500000000e-02
4 4 8.984286842706e-02
5 5 8.984286842706e-02
6 6 8.984286842706e-02
4 7 3.465216246844e-02
7 7 6.007500000000e-02
5 8 3.465216246844e-02
8 8 6.007500000000e-02
6 9 3.465216246844e-02
9 9 6.007500000000e-02
1 10 -7.615906158701e-02
2 10 5.555021308733e-02
3 10 3.749351798583e-02
10 10 2.684500000000e-01
11 11 4.336500000000e-01
12 12 4.336500000000e-01
1 13 -7.615906158701e-02
2 13 5.555021308733e-02
3 13 3.749351798583e-02
10 13 -2.065000000000e-02
13 13 2.684500000000e-01
14 14 4.336500000000e-01
1 15 -7.615906158701e-02
2 15 5.555021308733e-02
3 15 3.749351798583e-02
10 15 -2.065000000000e-02
13 15 -2.065000000000e-02
15 15 2.684500000000e-01
1 16 -1.642492953508e-02
2 16 1.617265204482e-02
3 16 8.786521484803e-03
6 16 3.703320786321e-02
9 16 1.186053439203e-02
10 16 -2.459048298758e-02
13 16 -2.459048298758e-02
15 16 1.143468816632e-01
16 16 3.347671997727e-01
1 17 1.504210795985e-02
2 17 2.915477195499e-02
3 17 3.231574311466e-02
6 17 7.703233575788e-02
9 17 3.915758653648e-02
10 17 -2.973530349695e-03
13 17 -2.973530349695e-03
15 17 1.311020407537e-01
16 17 1.182520739417e-01
17 17 1.830000000000e-01
4 18 1.982822516835e-02
7 18 6.226173253833e-03
12 18 1.482007009374e-01
18 18 1.817500000000e+00
5 19 1.982822516835e-02
8 19 6.226173253833e-03
14 19 1.482007009374e-01
19 19 1.817500000000e+00
1 20 4.721148005029e-02
2 20 -2.863428424260e-02
3 20 -4.264822214538e-03
6 20 -4.834234856015e-02
9 20 2.222472845464e-03
10 20 2.574462749493e-02
13 20 2.574462749493e-02
15 20 -4.716114478488e-02
20 20 1.817500000000e+00

87
test_files/lih_nuc.ref Normal file
View File

@ -0,0 +1,87 @@
1 1 -8.381828186445269
1 2 1.179001296158989
2 2 -0.549381198537747
1 3 -0.691991161919778
2 3 -0.455903587224674
3 3 -1.027906943724010
4 4 -0.465989084986239
5 5 -0.465989084986239
1 6 -0.009311304353181
2 6 -0.037430525449801
3 6 -0.059079445909559
6 6 -0.500424104643515
4 7 -0.359176298697607
7 7 -0.645815634254628
5 8 -0.359176298697607
8 8 -0.645815634254628
1 9 -0.002980968207840
2 9 -0.029486033852596
3 9 -0.061347174703540
6 9 -0.386436952594028
9 9 -0.678822272157784
1 10 -0.147278589160974
2 10 -0.441648276259208
3 10 -0.713237808727169
6 10 -0.022721765213106
9 10 -0.019544779518061
10 10 -1.125890026980850
11 11 -1.125890026980850
4 12 -0.039355251786751
7 12 -0.033852551148014
12 12 -1.172194150656758
1 13 -0.147278589160974
2 13 -0.441648276259208
3 13 -0.713237808727169
6 13 -0.022721765213106
9 13 -0.019544779518061
10 13 -0.375296675660283
13 13 -1.125890026980850
5 14 -0.039355251786751
8 14 -0.033852551148014
14 14 -1.172194150656758
1 15 -0.151198126172260
2 15 -0.482700544116671
3 15 -0.774599673502485
6 15 -0.114136808458971
9 15 -0.094187507956906
10 15 -0.390731383552253
13 15 -0.390731383552253
15 15 -1.290917179075705
1 16 -0.070723878218244
2 16 -0.169030847542230
3 16 -0.249803229886425
6 16 -0.296525237835227
9 16 -0.201280582486981
10 16 -0.058887783283701
13 16 -0.058887783283701
15 16 -0.606125224490307
16 16 -0.810069851165359
1 17 -0.650096934511009
2 17 -0.396410154179119
3 17 -0.785967649140876
6 17 -0.569284102460052
9 17 -0.497476954555701
10 17 -0.431045748470551
13 17 -0.431045748470551
15 17 -1.044365316472985
16 17 -0.771046294920814
17 17 -1.496005797103620
4 18 -0.139242826009133
7 18 -0.092708609257056
12 18 -0.467812962335489
18 18 -1.840472494075094
5 19 -0.139242826009133
8 19 -0.092708609257056
14 19 -0.467812962335489
19 19 -1.840472494075094
1 20 0.138618867744086
2 20 0.115004494251478
3 20 0.126444897306323
6 20 0.189479103637283
9 20 -0.005399573459954
10 20 0.055409942558440
13 20 0.055409942558440
15 20 0.183195153579426
16 20 0.115478769718145
17 20 0.184168640350032
20 20 -1.944456654208564

69
test_files/lih_overlap.ref Normal file
View File

@ -0,0 +1,69 @@
1 1 1.001041982979e+00
1 2 -8.270896233604e-02
2 2 2.844647710602e-01
1 3 1.656106292542e-01
2 3 4.322930475687e-01
3 3 1.000000000000e+00
4 4 3.594196016605e-01
5 5 3.594196016605e-01
6 6 3.594196016605e-01
4 7 3.756686814419e-01
7 7 1.000000000000e+00
5 8 3.756686814419e-01
8 8 1.000000000000e+00
6 9 3.756686814419e-01
9 9 1.000000000000e+00
1 10 6.111087257716e-02
2 10 3.738979197853e-01
3 10 6.435570260814e-01
10 10 1.000000000000e+00
11 11 1.000000000000e+00
12 12 1.000000000000e+00
1 13 6.111087257716e-02
2 13 3.738979197853e-01
3 13 6.435570260814e-01
10 13 3.333333333333e-01
13 13 1.000000000000e+00
14 14 1.000000000000e+00
1 15 6.111087257716e-02
2 15 3.738979197853e-01
3 15 6.435570260814e-01
10 15 3.333333333333e-01
13 15 3.333333333333e-01
15 15 1.000000000000e+00
1 16 2.122870259016e-02
2 16 8.933604469184e-02
3 16 1.330876041146e-01
6 16 1.517284987815e-01
9 16 1.136230292020e-01
10 16 3.661059004591e-02
13 16 3.661059004591e-02
15 16 3.113618431571e-01
16 16 3.453140483256e-01
1 17 1.518845348249e-01
2 17 3.029195011034e-01
3 17 5.530798525107e-01
6 17 3.784156759728e-01
9 17 4.226976097304e-01
10 17 3.223839042442e-01
13 17 3.223839042442e-01
15 17 6.971907703330e-01
16 17 4.024473615409e-01
17 17 1.000000000000e+00
4 18 8.243364452249e-02
7 18 5.878583263933e-02
12 18 2.818737540320e-01
18 18 1.000000000000e+00
5 19 8.243364452249e-02
8 19 5.878583263933e-02
14 19 2.818737540320e-01
19 19 1.000000000000e+00
1 20 -4.507855171808e-02
2 20 -4.679063013530e-02
3 20 -3.523797537160e-02
6 20 -6.404549505991e-02
9 20 3.252087980480e-02
10 20 -2.773517482041e-02
13 20 -2.773517482041e-02
15 20 -3.315348957381e-02
20 20 1.000000000000e+00

26933
test_files/water_eri_lr.ref Normal file
View File

File diff suppressed because it is too large Load Diff