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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-07-19 01:13:26 +02:00

Fixed tests

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

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
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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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5964
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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87
test_files/lih_nuc.ref Normal file
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@ -0,0 +1,87 @@
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@ -0,0 +1,69 @@
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26933
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