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