mirror of https://gitlab.com/scemama/QCaml.git
Added tests for AOBasis
This commit is contained in:
parent
381a22d499
commit
955f9d014b
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@ -1,4 +1,5 @@
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open Lacaml.D
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open Util
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type t =
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{
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@ -39,5 +40,75 @@ let make ~cartesian ~basis nuclei =
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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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@ -17,3 +17,5 @@ val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
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molecular geometry {Nuclei.t} *)
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(** {2 Tests} *)
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val test_case : t -> unit Alcotest.test_case list
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@ -34,3 +34,5 @@ val contracted_shells : t -> ContractedShell.t array
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val to_string : t -> string
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(** Pretty prints the basis set in a string. TODO *)
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@ -67,7 +67,10 @@ let test_case ao_basis =
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|> Lacaml.D.Mat.to_array
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in
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Array.iteri (fun i x ->
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Alcotest.(check (array (float 1.e-15))) "same guess" a.(i) x) reference
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let message =
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Printf.sprintf "Guess line %d" (i)
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in
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Alcotest.(check (array (float 1.e-15))) message a.(i) x) reference
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| _ -> assert false
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in
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@ -10,4 +10,6 @@ type t = guess
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val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t
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(** {2 Tests} *)
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val test_case : AOBasis.t -> unit Alcotest.test_case list
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@ -181,7 +181,7 @@ let to_stream d =
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if !j > !l then begin
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j := 1;
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k := !k + 1;
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if !k > d.size then begin
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if !k > !l then begin
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k := 1;
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l := !l + 1;
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end;
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@ -209,3 +209,37 @@ let to_file ?(cutoff=Constants.epsilon) ~filename data =
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let of_file ~size ~sparsity filename =
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let result = create ~size sparsity in
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let ic = Scanf.Scanning.open_in filename in
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let rec read_line () =
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let result =
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try
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Some (Scanf.bscanf ic " %d %d %d %d %f" (fun i j k l v ->
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set_phys result i j k l v))
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with End_of_file -> None
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in
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match result with
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| Some () -> read_line ()
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| None -> ()
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in
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read_line ();
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Scanf.Scanning.close_in ic;
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result
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let to_list data =
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let s =
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to_stream data
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in
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let rec append accu =
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let d =
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try Some (Stream.next s) with
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| Stream.Failure -> None
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in
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match d with
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| None -> List.rev accu
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| Some d -> append (d :: accu)
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in
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append []
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@ -37,10 +37,18 @@ val set_phys : t -> int -> int -> int -> int -> float -> unit
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(** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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val to_stream : t -> element Stream.t
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(** Fetch all integrals from a stream. *)
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(** Retrun the data structure as a stream. *)
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val to_list : t -> element list
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(** Retrun the data structure as a list. *)
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(** {2 I/O} *)
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val to_file : ?cutoff:float -> filename:string -> t -> unit
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(** Write the data to file, using the physicist's ordering. *)
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val of_file : size:int -> sparsity:[< `Dense | `Sparse ]
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-> Scanf.Scanning.file_name -> t
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(** Read from a text file with format ["%d %d %d %d %f"]. *)
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@ -273,3 +273,40 @@ let debug_matrix name a =
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Format.printf "@[%s =\n@[%a@]@]@ " name pp_matrix a
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let matrix_of_file filename =
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let ic = Scanf.Scanning.open_in filename in
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let rec read_line accu =
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let result =
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try
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Some (Scanf.bscanf ic " %d %d %f" (fun i j v ->
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(i,j,v) :: accu))
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with End_of_file -> None
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in
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match result with
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| Some accu -> read_line accu
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| None -> List.rev accu
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in
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let data = read_line [] in
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Scanf.Scanning.close_in ic;
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let isize, jsize =
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List.fold_left (fun (accu_i,accu_j) (i,j,v) ->
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(max i accu_i, max j accu_j)) (0,0) data
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in
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let result =
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Lacaml.D.Mat.of_array
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(Array.make_matrix isize jsize 0.)
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in
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List.iter (fun (i,j,v) -> result.{i,j} <- v) data;
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result
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let sym_matrix_of_file filename =
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let result =
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matrix_of_file filename
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in
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for j=1 to Mat.dim1 result do
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for i=1 to j do
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result.{j,i} <- result.{i,j}
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done;
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done;
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result
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@ -90,6 +90,14 @@ $$
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val debug_matrix: string -> Lacaml.D.mat -> unit
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(** Prints a matrix in stdout for debug *)
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val matrix_of_file : string -> Lacaml.D.mat
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(** Reads a matrix from a file with format "%d %d %f" corresponding to
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[i, j, A.{i,j}]. *)
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val sym_matrix_of_file : string -> Lacaml.D.mat
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(** Reads a symmetric matrix from a file with format "%d %d %f" corresponding to
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[i, j, A.{i,j}]. *)
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(** {2 Printers} *)
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val pp_float_array_size : Format.formatter -> float array -> unit
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(** Example:
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30
run_tests.ml
30
run_tests.ml
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@ -1,12 +1,22 @@
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let basis_file = "test_files/cc-pvdz"
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let nuclei_file = "test_files/h2o.xyz"
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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let () =
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Alcotest.run "SCF test" [
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"Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis;
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let test_water_dz () =
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let basis_file = "test_files/cc-pvdz"
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and nuclei_file = "test_files/h2o.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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simulation_closed_shell.Simulation.ao_basis
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in
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Alcotest.run "Water, cc-pVDZ" [
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"AO_Basis", AOBasis.test_case ao_basis;
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"Guess", Guess.test_case ao_basis;
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]
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let () =
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test_water_dz ()
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,152 @@
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1 1 2.921577233608e+01
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1 2 -8.119801866963e+00
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2 2 2.682631425310e+00
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1 3 1.678795169747e-01
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2 3 2.397955546354e-01
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3 3 4.534500000000e-01
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4 4 2.037148464379e+00
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5 5 2.037148464379e+00
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6 6 2.037148464379e+00
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4 7 3.830827872764e-01
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7 7 6.882500000000e-01
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5 8 3.830827872764e-01
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8 8 6.882500000000e-01
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6 9 3.830827872764e-01
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9 9 6.882500000000e-01
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1 10 -7.454414939129e-01
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2 10 5.142431587554e-01
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3 10 3.983585189562e-01
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10 10 2.567500000000e+00
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11 11 4.147500000000e+00
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12 12 4.147500000000e+00
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1 13 -7.454414939129e-01
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2 13 5.142431587554e-01
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3 13 3.983585189562e-01
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10 13 -1.975000000000e-01
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13 13 2.567500000000e+00
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14 14 4.147500000000e+00
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1 15 -7.454414939129e-01
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2 15 5.142431587554e-01
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3 15 3.983585189562e-01
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10 15 -1.975000000000e-01
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13 15 -1.975000000000e-01
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15 15 2.567500000000e+00
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1 16 -1.625245710154e-03
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2 16 1.883414871004e-02
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3 16 9.609863471787e-02
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4 16 -7.043955417211e-02
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6 16 -5.452046836450e-02
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7 16 -1.987883398142e-01
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9 16 -1.538628902391e-01
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10 16 1.176562813393e-01
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12 16 1.777802503510e-01
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13 16 -1.495482754154e-02
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15 16 6.449004371052e-02
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16 16 3.347671997727e-01
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1 17 1.846585301041e-02
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2 17 4.084053838595e-02
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3 17 1.369515771765e-01
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4 17 -2.715030181110e-02
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6 17 -2.101443128618e-02
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7 17 -1.164399853683e-01
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9 17 -9.012496761581e-02
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10 17 8.455611116740e-02
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12 17 1.403241892240e-02
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13 17 7.408894943315e-02
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15 17 8.035963311395e-02
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16 17 1.182520739417e-01
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17 17 1.830000000000e-01
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1 18 3.951372266567e-02
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2 18 1.695591769735e-01
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3 18 2.382528843220e-01
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4 18 -3.239997736207e-01
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6 18 -3.449160943226e-01
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7 18 -7.502046695243e-02
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9 18 -2.816860634455e-01
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10 18 2.881592031694e-01
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12 18 6.240799325682e-01
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13 18 8.803539819411e-02
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15 18 5.259115937610e-01
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18 18 1.817500000000e+00
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5 19 1.216261837434e-01
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8 19 2.889133238019e-01
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11 19 -4.596764763563e-01
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14 19 -3.557912465751e-01
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19 19 1.817500000000e+00
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1 20 3.058376351011e-02
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2 20 1.312394130364e-01
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3 20 1.844085896781e-01
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4 20 -3.449160943226e-01
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6 20 -1.453401142399e-01
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7 20 -2.816860634455e-01
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9 20 7.088729721359e-02
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10 20 6.338686039953e-01
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12 20 2.987473417905e-01
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13 20 6.813971494582e-02
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15 20 -3.774878216471e-03
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20 20 1.817500000000e+00
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1 21 -1.625245710154e-03
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2 21 1.883414871004e-02
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3 21 9.609863471787e-02
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4 21 7.043955417211e-02
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6 21 -5.452046836450e-02
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7 21 1.987883398142e-01
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9 21 -1.538628902391e-01
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10 21 1.176562813393e-01
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12 21 -1.777802503510e-01
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13 21 -1.495482754154e-02
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15 21 6.449004371052e-02
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16 21 -1.048847055322e-02
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17 21 2.463983558179e-02
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18 21 9.415566467729e-04
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21 21 3.347671997727e-01
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1 22 1.846585301041e-02
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2 22 4.084053838595e-02
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3 22 1.369515771765e-01
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4 22 2.715030181110e-02
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6 22 -2.101443128618e-02
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7 22 1.164399853683e-01
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9 22 -9.012496761581e-02
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10 22 8.455611116740e-02
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12 22 -1.403241892240e-02
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13 22 7.408894943315e-02
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15 22 8.035963311395e-02
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16 22 2.463983558179e-02
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17 22 7.410708495360e-02
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18 22 6.021333451474e-02
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21 22 1.182520739417e-01
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22 22 1.830000000000e-01
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1 23 -3.951372266567e-02
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2 23 -1.695591769735e-01
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3 23 -2.382528843220e-01
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4 23 -3.239997736207e-01
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6 23 3.449160943226e-01
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7 23 -7.502046695243e-02
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9 23 2.816860634455e-01
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10 23 -2.881592031694e-01
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12 23 6.240799325682e-01
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13 23 -8.803539819411e-02
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15 23 -5.259115937610e-01
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16 23 -9.415566467729e-04
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17 23 -6.021333451474e-02
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18 23 -1.335361388732e-01
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23 23 1.817500000000e+00
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5 24 1.216261837434e-01
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8 24 2.889133238019e-01
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11 24 4.596764763563e-01
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14 24 -3.557912465751e-01
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19 24 -1.762927240490e-02
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24 24 1.817500000000e+00
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1 25 3.058376351011e-02
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2 25 1.312394130364e-01
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3 25 1.844085896781e-01
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4 25 3.449160943226e-01
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6 25 -1.453401142399e-01
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7 25 2.816860634455e-01
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9 25 7.088729721359e-02
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10 25 6.338686039953e-01
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12 25 -2.987473417905e-01
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13 25 6.813971494582e-02
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15 25 -3.774878216471e-03
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20 25 -1.762927240490e-02
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25 25 1.817500000000e+00
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@ -0,0 +1,184 @@
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1 1 -62.275538570011626
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1 2 12.125766386472707
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2 2 -5.343929717466414
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1 3 -6.100269746982712
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2 3 -2.806625238561235
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3 3 -8.073112495140448
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4 4 -6.070483981972077
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5 5 -6.020376245163298
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1 6 0.021047824795628
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2 6 0.059542698627091
|
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||||
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|
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|
||||
20 25 5.104398252778e-02
|
||||
25 25 1.000000000000e+00
|
||||
Loading…
Reference in New Issue