From 955f9d014bd7b0033e5f6235fa79cb8ddd9da135 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 Jul 2018 00:39:17 +0200 Subject: [PATCH] Added tests for AOBasis --- Basis/AOBasis.ml | 71 + Basis/AOBasis.mli | 2 + Basis/Basis.mli | 2 + SCF/Guess.ml | 5 +- SCF/Guess.mli | 2 + Utils/FourIdxStorage.ml | 36 +- Utils/FourIdxStorage.mli | 10 +- Utils/Util.ml | 37 + Utils/Util.mli | 8 + run_tests.ml | 30 +- test_files/ao_eri.ref | 27144 ++++++++++++++++++++++++++++++++++++ test_files/ao_kin.ref | 152 + test_files/ao_nuc.ref | 184 + test_files/ao_overlap.ref | 152 + 14 files changed, 27822 insertions(+), 13 deletions(-) create mode 100644 test_files/ao_eri.ref create mode 100644 test_files/ao_kin.ref create mode 100644 test_files/ao_nuc.ref create mode 100644 test_files/ao_overlap.ref diff --git a/Basis/AOBasis.ml b/Basis/AOBasis.ml index e018ab0..b0cd5a4 100644 --- a/Basis/AOBasis.ml +++ b/Basis/AOBasis.ml @@ -1,4 +1,5 @@ open Lacaml.D +open Util 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; + ] + + diff --git a/Basis/AOBasis.mli b/Basis/AOBasis.mli index c680f4f..4cd7248 100644 --- a/Basis/AOBasis.mli +++ b/Basis/AOBasis.mli @@ -17,3 +17,5 @@ val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t molecular geometry {Nuclei.t} *) +(** {2 Tests} *) +val test_case : t -> unit Alcotest.test_case list diff --git a/Basis/Basis.mli b/Basis/Basis.mli index 2f65f14..ac2b055 100644 --- a/Basis/Basis.mli +++ b/Basis/Basis.mli @@ -34,3 +34,5 @@ val contracted_shells : t -> ContractedShell.t array val to_string : t -> string (** Pretty prints the basis set in a string. TODO *) + + diff --git a/SCF/Guess.ml b/SCF/Guess.ml index ff1c89d..d05aa14 100644 --- a/SCF/Guess.ml +++ b/SCF/Guess.ml @@ -67,7 +67,10 @@ let test_case ao_basis = |> Lacaml.D.Mat.to_array in 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 in diff --git a/SCF/Guess.mli b/SCF/Guess.mli index 60ece2f..25fdfed 100644 --- a/SCF/Guess.mli +++ b/SCF/Guess.mli @@ -10,4 +10,6 @@ type t = guess val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t +(** {2 Tests} *) + val test_case : AOBasis.t -> unit Alcotest.test_case list diff --git a/Utils/FourIdxStorage.ml b/Utils/FourIdxStorage.ml index a13ea4e..c5e8da6 100644 --- a/Utils/FourIdxStorage.ml +++ b/Utils/FourIdxStorage.ml @@ -181,7 +181,7 @@ let to_stream d = if !j > !l then begin j := 1; k := !k + 1; - if !k > d.size then begin + if !k > !l then begin k := 1; l := !l + 1; 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 [] + diff --git a/Utils/FourIdxStorage.mli b/Utils/FourIdxStorage.mli index 4736d02..35eef2f 100644 --- a/Utils/FourIdxStorage.mli +++ b/Utils/FourIdxStorage.mli @@ -37,10 +37,18 @@ val set_phys : t -> int -> int -> int -> int -> float -> unit (** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *) 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} *) val to_file : ?cutoff:float -> filename:string -> t -> unit (** 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"]. *) + diff --git a/Utils/Util.ml b/Utils/Util.ml index 789b3ec..ca52ead 100644 --- a/Utils/Util.ml +++ b/Utils/Util.ml @@ -273,3 +273,40 @@ let debug_matrix name 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 diff --git a/Utils/Util.mli b/Utils/Util.mli index 7d9d818..663638a 100644 --- a/Utils/Util.mli +++ b/Utils/Util.mli @@ -90,6 +90,14 @@ $$ val debug_matrix: string -> Lacaml.D.mat -> unit (** 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} *) val pp_float_array_size : Format.formatter -> float array -> unit (** Example: diff --git a/run_tests.ml b/run_tests.ml index fef0caa..123f6e3 100644 --- a/run_tests.ml +++ b/run_tests.ml @@ -1,12 +1,22 @@ -let basis_file = "test_files/cc-pvdz" -let nuclei_file = "test_files/h2o.xyz" - -let simulation_closed_shell = - Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file - - -let () = - Alcotest.run "SCF test" [ - "Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis; +let test_water_dz () = + + let basis_file = "test_files/cc-pvdz" + and nuclei_file = "test_files/h2o.xyz" + in + + let simulation_closed_shell = + 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 () = + test_water_dz () diff --git a/test_files/ao_eri.ref b/test_files/ao_eri.ref new file mode 100644 index 0000000..1d482b8 --- /dev/null +++ b/test_files/ao_eri.ref @@ -0,0 +1,27144 @@ + 1 1 1 1 4.747730978534705 + 1 1 1 2 -0.815541067936772 + 1 2 1 2 0.469172459098318 + 1 1 2 2 0.151655883898437 + 2 1 2 2 -0.066352419892685 + 1 2 2 2 -0.066352419892685 + 2 2 2 2 0.077004157368555 + 1 1 1 3 0.597004325463058 + 1 2 1 3 0.332635628002475 + 1 3 1 3 0.869056950457498 + 1 1 2 3 -0.090240242994833 + 2 1 2 3 0.074142321120777 + 1 2 2 3 -0.033014133928601 + 2 2 2 3 0.083709642292629 + 1 3 2 3 -0.098989034331526 + 2 3 2 3 0.197303134255340 + 1 1 3 3 0.088232767247957 + 2 1 3 3 0.067595225766669 + 3 1 3 3 0.163395249138541 + 1 2 3 3 0.067595225766669 + 2 2 3 3 0.108970709623680 + 3 2 3 3 0.253547996815759 + 1 3 3 3 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