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Added tests for AOBasis

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This commit is contained in:
Anthony Scemama 2018-07-05 00:39:17 +02:00
parent 381a22d499
commit 955f9d014b
14 changed files with 27822 additions and 13 deletions
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71
Basis/AOBasis.ml
View File

@ -1,4 +1,5 @@
open Lacaml.D open Lacaml.D
open Util
type t = type t =
{ {
@ -39,5 +40,75 @@ let make ~cartesian ~basis nuclei =
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;
]

2
Basis/AOBasis.mli
View File

@ -17,3 +17,5 @@ val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
molecular geometry {Nuclei.t} *) molecular geometry {Nuclei.t} *)
(** {2 Tests} *)
val test_case : t -> unit Alcotest.test_case list

2
Basis/Basis.mli
View File

@ -34,3 +34,5 @@ val contracted_shells : t -> ContractedShell.t array
val to_string : t -> string val to_string : t -> string
(** Pretty prints the basis set in a string. TODO *) (** Pretty prints the basis set in a string. TODO *)

5
SCF/Guess.ml
View File

@ -67,7 +67,10 @@ let test_case ao_basis =
|> Lacaml.D.Mat.to_array |> Lacaml.D.Mat.to_array
in in
Array.iteri (fun i x -> Array.iteri (fun i x ->
Alcotest.(check (array (float 1.e-15))) "same guess" a.(i) x) reference let message =
Printf.sprintf "Guess line %d" (i)
in
Alcotest.(check (array (float 1.e-15))) message a.(i) x) reference
| _ -> assert false | _ -> assert false
in in

2
SCF/Guess.mli
View File

@ -10,4 +10,6 @@ type t = guess
val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t
(** {2 Tests} *)
val test_case : AOBasis.t -> unit Alcotest.test_case list val test_case : AOBasis.t -> unit Alcotest.test_case list

36
Utils/FourIdxStorage.ml
View File

@ -181,7 +181,7 @@ let to_stream d =
if !j > !l then begin if !j > !l then begin
j := 1; j := 1;
k := !k + 1; k := !k + 1;
if !k > d.size then begin if !k > !l then begin
k := 1; k := 1;
l := !l + 1; l := !l + 1;
end; end;
@ -209,3 +209,37 @@ let to_file ?(cutoff=Constants.epsilon) ~filename data =
let of_file ~size ~sparsity filename =
let result = create ~size sparsity in
let ic = Scanf.Scanning.open_in filename in
let rec read_line () =
let result =
try
Some (Scanf.bscanf ic " %d %d %d %d %f" (fun i j k l v ->
set_phys result i j k l v))
with End_of_file -> None
in
match result with
| Some () -> read_line ()
| None -> ()
in
read_line ();
Scanf.Scanning.close_in ic;
result
let to_list data =
let s =
to_stream data
in
let rec append accu =
let d =
try Some (Stream.next s) with
| Stream.Failure -> None
in
match d with
| None -> List.rev accu
| Some d -> append (d :: accu)
in
append []

10
Utils/FourIdxStorage.mli
View File

@ -37,10 +37,18 @@ val set_phys : t -> int -> int -> int -> int -> float -> unit
(** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *) (** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
val to_stream : t -> element Stream.t val to_stream : t -> element Stream.t
(** Fetch all integrals from a stream. *) (** Retrun the data structure as a stream. *)
val to_list : t -> element list
(** Retrun the data structure as a list. *)
(** {2 I/O} *) (** {2 I/O} *)
val to_file : ?cutoff:float -> filename:string -> t -> unit val to_file : ?cutoff:float -> filename:string -> t -> unit
(** Write the data to file, using the physicist's ordering. *) (** Write the data to file, using the physicist's ordering. *)
val of_file : size:int -> sparsity:[< `Dense | `Sparse ]
-> Scanf.Scanning.file_name -> t
(** Read from a text file with format ["%d %d %d %d %f"]. *)

37
Utils/Util.ml
View File

@ -273,3 +273,40 @@ let debug_matrix name a =
Format.printf "@[%s =\n@[%a@]@]@ " name pp_matrix a Format.printf "@[%s =\n@[%a@]@]@ " name pp_matrix a
let matrix_of_file filename =
let ic = Scanf.Scanning.open_in filename in
let rec read_line accu =
let result =
try
Some (Scanf.bscanf ic " %d %d %f" (fun i j v ->
(i,j,v) :: accu))
with End_of_file -> None
in
match result with
| Some accu -> read_line accu
| None -> List.rev accu
in
let data = read_line [] in
Scanf.Scanning.close_in ic;
let isize, jsize =
List.fold_left (fun (accu_i,accu_j) (i,j,v) ->
(max i accu_i, max j accu_j)) (0,0) data
in
let result =
Lacaml.D.Mat.of_array
(Array.make_matrix isize jsize 0.)
in
List.iter (fun (i,j,v) -> result.{i,j} <- v) data;
result
let sym_matrix_of_file filename =
let result =
matrix_of_file filename
in
for j=1 to Mat.dim1 result do
for i=1 to j do
result.{j,i} <- result.{i,j}
done;
done;
result

8
Utils/Util.mli
View File

@ -90,6 +90,14 @@ $$
val debug_matrix: string -> Lacaml.D.mat -> unit val debug_matrix: string -> Lacaml.D.mat -> unit
(** Prints a matrix in stdout for debug *) (** Prints a matrix in stdout for debug *)
val matrix_of_file : string -> Lacaml.D.mat
(** Reads a matrix from a file with format "%d %d %f" corresponding to
[i, j, A.{i,j}]. *)
val sym_matrix_of_file : string -> Lacaml.D.mat
(** Reads a symmetric matrix from a file with format "%d %d %f" corresponding to
[i, j, A.{i,j}]. *)
(** {2 Printers} *) (** {2 Printers} *)
val pp_float_array_size : Format.formatter -> float array -> unit val pp_float_array_size : Format.formatter -> float array -> unit
(** Example: (** Example:

18
run_tests.ml
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@ -1,12 +1,22 @@
let test_water_dz () =
let basis_file = "test_files/cc-pvdz" let basis_file = "test_files/cc-pvdz"
let nuclei_file = "test_files/h2o.xyz" and nuclei_file = "test_files/h2o.xyz"
in
let simulation_closed_shell = let simulation_closed_shell =
Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
in
let ao_basis =
simulation_closed_shell.Simulation.ao_basis
in
Alcotest.run "Water, cc-pVDZ" [
"AO_Basis", AOBasis.test_case ao_basis;
"Guess", Guess.test_case ao_basis;
]
let () = let () =
Alcotest.run "SCF test" [ test_water_dz ()
"Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis;
]

27144
test_files/ao_eri.ref Normal file
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152
test_files/ao_kin.ref Normal file
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test_files/ao_nuc.ref Normal file
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