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to_bigarray_inplace

This commit is contained in:
Anthony Scemama 2020-10-03 15:27:48 +02:00
parent 2881d69bb6
commit fe7cd2c550
16 changed files with 76494 additions and 11 deletions
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6
gaussian_basis/test/general_basis.ml
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@ -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);

16
linear_algebra/lib/four_idx_storage.ml
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@ -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 |]

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1
test/dune
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@ -14,3 +14,4 @@
(name runtest)
(deps run_tests.exe)
(action (run %{deps} -q --color=always)))

5
test/lih.xyz Normal file
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@ -0,0 +1,5 @@
2
LiH
Li 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.639920

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test/lih_kin.ref Normal file
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69
test/lih_overlap.ref Normal file
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152
test/water_kin.ref Normal file
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