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