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Accelerated 4idx

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This commit is contained in:
Anthony Scemama 2019-04-05 17:05:04 +02:00
parent 37ccd24d3e
commit 76627c5e95
1 changed files with 17 additions and 12 deletions
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29
Utils/FourIdxStorage.ml
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@ -110,6 +110,7 @@ let unsafe_set_four_index ~r1 ~r2 ~value t =
begin
unsafe_set t.two_index i j value;
unsafe_set t.two_index j i value;
unsafe_set t.three_index (dense_index i i t.size) j value;
end;
unsafe_set t.three_index (dense_index j l t.size) i value;
unsafe_set t.three_index (dense_index l j t.size) i value;
@ -126,6 +127,7 @@ let unsafe_set_four_index ~r1 ~r2 ~value t =
begin
unsafe_set t.two_index_anti i j value;
unsafe_set t.two_index_anti j i value;
unsafe_set t.three_index_anti (dense_index i i t.size) j value;
end;
unsafe_set t.three_index_anti (dense_index j k t.size) i value;
unsafe_set t.three_index_anti (dense_index k j t.size) i value;
@ -142,6 +144,7 @@ let unsafe_set_four_index ~r1 ~r2 ~value t =
begin
unsafe_set t.two_index_anti i k value;
unsafe_set t.two_index_anti k i value;
unsafe_set t.three_index_anti (dense_index i i t.size) k value;
end;
unsafe_set t.three_index_anti (dense_index k l t.size) i value;
unsafe_set t.three_index_anti (dense_index l k t.size) i value;
@ -277,25 +280,27 @@ let get_phys_all_ij d ~k ~l =
let get_chem_all_ij d ~k ~l =
(*
if k = l then
let result =
Mat.col d.three_index k
|> Bigarray.genarray_of_array1
in
Bigarray.reshape_2 result d.size d.size
else
*)
match d.four_index with
| Dense a ->
let kl = sym_index k l in
let result =
Mat.col a kl
|> Bigarray.genarray_of_array1
in
Bigarray.reshape_2 result d.size d.size
| Sparse a ->
Mat.init_cols d.size d.size (fun i j -> get_chem d i j k l)
match d.four_index with
| Dense a ->
let kl = sym_index k l in
let result =
Mat.col a kl
|> Bigarray.genarray_of_array1
in
Bigarray.reshape_2 result d.size d.size
| Sparse a ->
Mat.init_cols d.size d.size (fun i j -> get_chem d i j k l)