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Fixed tests

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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
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4
Basis/AOBasis.ml
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@ -87,7 +87,7 @@ let test_case name t =
in in
let a = ERI.to_list a |> List.rev_map f |> List.rev 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 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 in
let check_eri_lr title a r = let check_eri_lr title a r =
@ -96,7 +96,7 @@ let test_case name t =
in in
let a = ERI_lr.to_list a |> List.rev_map f |> List.rev 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 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 in
let test_overlap () = let test_overlap () =

5
test_files/lih.xyz Normal file
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@ -0,0 +1,5 @@
2
LiH
Li 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.639920

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test_files/lih_eri.ref Normal file
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test_files/lih_eri_lr.ref Normal file
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test_files/lih_kin.ref Normal file
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@ -0,0 +1,69 @@
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test_files/lih_nuc.ref Normal file
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@ -0,0 +1,87 @@
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69
test_files/lih_overlap.ref Normal file
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@ -0,0 +1,69 @@
1 1 1.001041982979e+00
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20 20 1.000000000000e+00

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