LCPQ
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QCaml
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Reduced memory in fci

This commit is contained in:
Anthony Scemama 2019-03-02 17:05:15 +01:00
parent 5540db632c
commit 59a51737e7
1 changed files with 25 additions and 18 deletions
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@ -86,14 +86,7 @@ let create_matrix_spin f det_space =
in
let n_alfa = Array.length a in
let n_beta = Array.length b in
let result = Array.init ndet (fun _ -> []) in
(** Update function when ki and kj are connected *)
let update i j ki kj =
let x = f ki kj in
if abs_float x > Constants.epsilon then
result.(i) <- (j, x) :: result.(i) ;
in
(** Array of (list of singles, list of doubles) in the beta spin *)
let degree_bb =
@ -123,9 +116,14 @@ let create_matrix_spin f det_space =
let a = Array.to_list a
and b = Array.to_list b
in
let i = ref 0 in
List.iteri (fun ia i_alfa ->
Printf.eprintf "%8d / %8d\r%!" ia n_alfa;
let task i_alfa =
let result = Array.init n_beta (fun _ -> []) in
(** Update function when ki and kj are connected *)
let update i j ki kj =
let x = f ki kj in
if abs_float x > Constants.epsilon then
result.(i) <- (j, x) :: result.(i) ;
in
let j = ref 1 in
let deg_a = Spindeterminant.degree i_alfa in
List.iter (fun j_alfa ->
@ -133,7 +131,7 @@ let create_matrix_spin f det_space =
begin
match degree_a with
| 2 ->
let i' = ref !i in
let i' = ref 0 in
List.iteri (fun ib i_beta ->
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let kj = Determinant.of_spindeterminants j_alfa i_beta in
@ -141,7 +139,7 @@ let create_matrix_spin f det_space =
incr i';
) b;
| 1 ->
let i' = ref !i in
let i' = ref 0 in
List.iteri (fun ib i_beta ->
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let singles, _ = degree_bb.(ib) in
@ -152,7 +150,7 @@ let create_matrix_spin f det_space =
incr i';
) b;
| 0 ->
let i' = ref !i in
let i' = ref 0 in
List.iteri (fun ib i_beta ->
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let _singles, doubles = degree_bb.(ib) in
@ -166,13 +164,22 @@ let create_matrix_spin f det_space =
end;
j := !j + n_beta
) a;
Array.map (fun l ->
List.rev l
|> Vector.sparse_of_assoc_list ndet
) result
in
let result =
Array.init ndet (fun _ -> Vector.sparse_of_assoc_list 0 [])
in
let i = ref 0 in
List.iteri (fun ia i_alfa ->
task i_alfa
|> Array.iteri (fun j x -> result.(!i+j) <- x);
Printf.eprintf "%8d / %8d\r%!" (ia+1) n_alfa;
i := !i + n_beta
) a;
Array.map (fun l ->
List.rev l
|> Vector.sparse_of_assoc_list ndet ) result
|> Matrix.sparse_of_vector_array
Matrix.sparse_of_vector_array result
)