From fe7cd2c550d0164a7fef664880ba19b886880497 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 3 Oct 2020 15:27:48 +0200 Subject: [PATCH] to_bigarray_inplace --- gaussian_basis/test/general_basis.ml | 6 +- linear_algebra/lib/four_idx_storage.ml | 16 +- test/cc-pvqz | 5486 +++++ test/cc-pvtz | 4273 ++++ test/dune | 1 + test/lih.xyz | 5 + test/lih_eri.ref | 5964 +++++ test/lih_eri_lr.ref | 5964 +++++ test/lih_kin.ref | 69 + test/lih_nuc.ref | 87 + test/lih_overlap.ref | 69 + test/water_eri.ref | 27144 +++++++++++++++++++++++ test/water_eri_lr.ref | 26933 ++++++++++++++++++++++ test/water_kin.ref | 152 + test/water_nuc.ref | 184 + test/water_overlap.ref | 152 + 16 files changed, 76494 insertions(+), 11 deletions(-) create mode 100644 test/cc-pvqz create mode 100644 test/cc-pvtz create mode 100644 test/lih.xyz create mode 100644 test/lih_eri.ref create mode 100644 test/lih_eri_lr.ref create mode 100644 test/lih_kin.ref create mode 100644 test/lih_nuc.ref create mode 100644 test/lih_overlap.ref create mode 100644 test/water_eri.ref create mode 100644 test/water_eri_lr.ref create mode 100644 test/water_kin.ref create mode 100644 test/water_nuc.ref create mode 100644 test/water_overlap.ref diff --git a/gaussian_basis/test/general_basis.ml b/gaussian_basis/test/general_basis.ml index faf4dc8..f262a43 100644 --- a/gaussian_basis/test/general_basis.ml +++ b/gaussian_basis/test/general_basis.ml @@ -9,7 +9,7 @@ let test_read () = let oxygen = Element.of_string "O" in let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in let contractions = List.assoc oxygen basis in - let n_prim = [| ('S',9) ; ('S',9) ; ('S',1) ; ('P',4) ; ('P',1) ; ('D',1) |] in + let n_prim = [| ('S',8) ; ('S',8) ; ('S',1) ; ('P',3) ; ('P',1) ; ('D',1) |] in check int "number of contractions" (Array.length n_prim) (Array.length contractions); Array.iteri (fun i (l,n) -> let l', primitives = contractions.(i) in @@ -24,9 +24,9 @@ let test_read_many () = ["cc-pvdz"; "cc-pvdz-f12-ri"]) in let contractions = List.assoc helium basis in let contractions_f12 = List.assoc helium basis_f12 in - let n_prim = [| ('S',4) ; ('S',1) ; ('P',1) |] in + let n_prim = [| ('S',3) ; ('S',1) ; ('P',1) |] in let n_prim_f12 = - [| ('S',4) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |] + [| ('S',3) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |] in check int "number of contractions" (Array.length n_prim) (Array.length contractions); check int "number of f12 contractions" (Array.length n_prim_f12) (Array.length contractions_f12); diff --git a/linear_algebra/lib/four_idx_storage.ml b/linear_algebra/lib/four_idx_storage.ml index 8af21e7..aff7ac8 100644 --- a/linear_algebra/lib/four_idx_storage.ml +++ b/linear_algebra/lib/four_idx_storage.ml @@ -50,7 +50,7 @@ let sym_index i j = let unsafe_get_four_index ~r1 ~r2 t = let get a = - Matrix.to_bigarray a + Matrix.to_bigarray_inplace a |> Bigarray.Array2.unsafe_get in let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in @@ -99,7 +99,7 @@ let unsafe_set_four_index ~r1 ~r2 ~value t = let unsafe_set a = - Matrix.to_bigarray a + Matrix.to_bigarray_inplace a |> Bigarray.Array2.unsafe_set in @@ -272,11 +272,11 @@ let get_chem_all_ij d ~k ~l = let result = Matrix.col d.three_index k - |> Vector.to_bigarray + |> Vector.to_bigarray_inplace |> Bigarray.genarray_of_array1 in Bigarray.reshape_2 result d.size d.size - |> Matrix.of_bigarray + |> Matrix.of_bigarray_inplace else @@ -285,11 +285,11 @@ let get_chem_all_ij d ~k ~l = let kl = sym_index k l in let result = Matrix.col a kl - |> Vector.to_bigarray + |> Vector.to_bigarray_inplace |> Bigarray.genarray_of_array1 in Bigarray.reshape_2 result d.size d.size - |> Matrix.of_bigarray + |> Matrix.of_bigarray_inplace | Sparse _ -> Matrix.init_cols d.size d.size (fun i j -> get_chem d i j k l) @@ -384,7 +384,7 @@ let four_index_transform_dense_sparse ds coef source = let ao_num_2 = ao_num * ao_num in let ao_mo_num = ao_num * mo_num in let range_ao = Util.array_range 1 ao_num in - let coefx = Matrix.to_bigarray coef in + let coefx = Matrix.to_bigarray_inplace coef in Printf.eprintf "4-idx transformation \n%!"; @@ -430,7 +430,7 @@ let four_index_transform_dense_sparse ds coef source = ) range_ao; let u = let b = - Matrix.to_bigarray u + Matrix.to_bigarray_inplace u |> Bigarray.genarray_of_array2 in Bigarray.reshape b [| mo_num ; mo_num ; mo_num |] diff --git a/test/cc-pvqz b/test/cc-pvqz new file mode 100644 index 0000000..f7575ab --- /dev/null +++ b/test/cc-pvqz @@ -0,0 +1,5486 @@ +HYDROGEN +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 + +HELIUM +S 4 + 1 528.5000000 0.0009400 + 2 79.3100000 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