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115 lines
2.3 KiB
OCaml
115 lines
2.3 KiB
OCaml
open Lacaml.D
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open Util
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type t =
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{
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basis : Basis.t ;
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overlap : Overlap.t lazy_t;
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ortho : Orthonormalization.t lazy_t;
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eN_ints : NucInt.t lazy_t;
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ee_ints : ERI.t lazy_t;
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kin_ints : KinInt.t lazy_t;
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cartesian : bool;
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}
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let make ~cartesian ~basis nuclei =
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let overlap = lazy (
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Overlap.of_basis basis
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) in
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let ortho = lazy (
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Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
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) in
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let eN_ints = lazy (
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NucInt.of_basis_nuclei ~basis nuclei
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) in
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let kin_ints = lazy (
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KinInt.of_basis basis
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) in
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let ee_ints = lazy (
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ERI.of_basis basis
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) in
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{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ;
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cartesian ;
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}
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let test_case t =
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let check_matrix title a r =
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let a = Mat.to_array a in
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Array.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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Alcotest.(check (array (float 1.e-10))) message a.(i) x
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) (Mat.to_array r)
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in
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let check_eri title 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.map f
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and r = ERI.to_list r |> List.map f
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in
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Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-12))))))) "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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sym_matrix_of_file "test_files/ao_overlap.ref"
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in
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let overlap =
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Lazy.force t.overlap |> Overlap.matrix
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in
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check_matrix "Overlap" overlap reference
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in
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let test_eN_ints () =
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let reference =
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sym_matrix_of_file "test_files/ao_nuc.ref"
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in
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let eN_ints =
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Lazy.force t.eN_ints |> NucInt.matrix
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in
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check_matrix "eN_ints" eN_ints reference
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in
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let test_kin_ints () =
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let reference =
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sym_matrix_of_file "test_files/ao_kin.ref"
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in
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let kin_ints =
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Lazy.force t.kin_ints |> KinInt.matrix
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in
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check_matrix "kin_ints" kin_ints 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 "test_files/ao_eri.ref" ~sparsity:`Dense ~size:(Basis.size t.basis)
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in
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let ee_ints =
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Lazy.force t.ee_ints
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in
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check_eri "ee_ints" ee_ints 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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]
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