From 426932704663d3cca00cdf4b29614b8934a7c8b3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 27 Mar 2020 15:54:03 +0100 Subject: [PATCH] Fixed tests --- Basis/AOBasis.ml | 4 +- test_files/lih.xyz | 5 + test_files/lih_eri.ref | 5964 ++++++++ test_files/lih_eri_lr.ref | 5964 ++++++++ test_files/lih_kin.ref | 69 + test_files/lih_nuc.ref | 87 + test_files/lih_overlap.ref | 69 + test_files/water_eri_lr.ref | 26933 ++++++++++++++++++++++++++++++++++ 8 files changed, 39093 insertions(+), 2 deletions(-) create mode 100644 test_files/lih.xyz create mode 100644 test_files/lih_eri.ref create mode 100644 test_files/lih_eri_lr.ref create mode 100644 test_files/lih_kin.ref create mode 100644 test_files/lih_nuc.ref create mode 100644 test_files/lih_overlap.ref create mode 100644 test_files/water_eri_lr.ref diff --git a/Basis/AOBasis.ml b/Basis/AOBasis.ml index aec1689..fa2cd0b 100644 --- a/Basis/AOBasis.ml +++ b/Basis/AOBasis.ml @@ -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 () = diff --git a/test_files/lih.xyz b/test_files/lih.xyz new file mode 100644 index 0000000..fe67874 --- /dev/null +++ b/test_files/lih.xyz @@ -0,0 +1,5 @@ +2 +LiH +Li 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.639920 + diff --git a/test_files/lih_eri.ref b/test_files/lih_eri.ref new file 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