open Alcotest open Gaussian_integrals open Gaussian open Particles open Operators open Linear_algebra open Ao.Basis_gaussian let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" let make_tests name t = let check_matrix title a r = let ax = Matrix.as_vec_inplace a |> Vector.to_bigarray_inplace in Matrix.as_vec_inplace r |> Vector.iteri (fun i x -> let message = Printf.sprintf "%s line %d" title i in check (float 1.e-10) message ax.{i} x ) in let check_eri a r = let f { Eri.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } = (i_r1, (j_r2, (k_r1, (l_r2, value)))) in let a = Eri.to_list a |> List.rev_map f in let r = Eri.to_list r |> List.rev_map f in check (list (pair int (pair int (pair int (pair int (float 1.e-10)))))) "ERI" a r in let test_overlap () = let reference = Matrix.sym_of_file (wd ^ Filename.dir_sep ^ name ^ "_overlap.ref") in check_matrix "Overlap" (overlap t) reference in let test_eN_ints () = let reference = Matrix.sym_of_file (wd ^ Filename.dir_sep ^ name ^ "_nuc.ref") in check_matrix "eN_ints" (eN_ints t) reference in let test_kin_ints () = let reference = Matrix.sym_of_file (wd ^ Filename.dir_sep ^ name ^ "_kin.ref") in check_matrix "kin_ints" (kin_ints t) reference in let test_ee_ints () = let reference = Eri.of_file (wd ^ Filename.dir_sep ^ name ^ "_eri.ref") ~sparsity:`Dense ~size:(size t) in check_eri (ee_ints t) reference ; in let test_ee_lr_ints () = let reference = Eri_long_range.of_file (wd ^ Filename.dir_sep ^ name ^ "_eri_lr.ref") ~sparsity:`Dense ~size:(size t) in check_eri (ee_lr_ints t) reference in [ "Overlap", `Quick, test_overlap; "eN_ints", `Quick, test_eN_ints; "kin_ints", `Quick, test_kin_ints; "ee_ints", `Quick, test_ee_ints; "ee_lr_ints", `Quick, test_ee_lr_ints; ] let tests = List.concat [ let nuclei = wd ^ Filename.dir_sep ^ "water.xyz" |> Nuclei.of_xyz_file in let basis = wd ^ Filename.dir_sep ^ "cc-pvdz" |> Basis.of_nuclei_and_basis_filename ~nuclei in let rs = 0.5 in let operators = [ Operator.of_range_separation rs ] in let ao_basis = Ao.Basis_gaussian.make ~basis ~operators nuclei in make_tests "water" ao_basis ; ]