mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 16:23:41 +02:00
Accelerated CI
This commit is contained in:
parent
e1aafcbd32
commit
bb677d4f3a
107
CI/CI.ml
107
CI/CI.ml
@ -70,30 +70,95 @@ let make ?(n_states=1) det_space =
|
|||||||
in
|
in
|
||||||
|
|
||||||
let m_H_spin a b = lazy (
|
let m_H_spin a b = lazy (
|
||||||
let v = Vec.make0 ndet in
|
let n_alfa = Array.length a in
|
||||||
let i = ref 0 in
|
let n_beta = Array.length b in
|
||||||
let result = Array.make ndet (Vector.sparse_of_vec @@ Vec.make0 1) in
|
let result = Array.init ndet (fun _ -> []) in
|
||||||
Array.iteri (fun ia i_alfa ->
|
|
||||||
Array.iteri (fun ib i_beta ->
|
(** Update function when ki and kj are connected *)
|
||||||
Printf.eprintf "%8d / %8d\r%!" !i ndet;
|
let update i j ki kj =
|
||||||
let ki =
|
let x = h_ij mo_basis ki kj in
|
||||||
Determinant.of_spindeterminants i_alfa i_beta
|
if x <> 0. then
|
||||||
|
result.(i) <- (j, x) :: result.(i) ;
|
||||||
in
|
in
|
||||||
let j = ref 0 in
|
|
||||||
Array.iteri (fun ja j_alfa ->
|
(** Array of (list of singles, list of doubles) in the beta spin *)
|
||||||
Array.iteri (fun jb j_beta ->
|
let degree_bb =
|
||||||
let kj =
|
Array.map (fun det_i ->
|
||||||
Determinant.of_spindeterminants j_alfa j_beta
|
let deg = Spindeterminant.degree det_i in
|
||||||
in
|
let doubles =
|
||||||
incr j;
|
Array.mapi (fun i det_j ->
|
||||||
v.{!j} <- h_ij mo_basis ki kj
|
let d = deg det_j in
|
||||||
) b;
|
if d < 3 then
|
||||||
) a;
|
Some (i,d,det_j)
|
||||||
result.(!i) <- Vector.sparse_of_vec v;
|
else
|
||||||
incr i;
|
None
|
||||||
) b
|
) b
|
||||||
|
|> Array.to_list
|
||||||
|
|> Util.list_some
|
||||||
|
in
|
||||||
|
let singles =
|
||||||
|
List.filter (fun (i,d,det_j) -> d < 2) doubles
|
||||||
|
|> List.map (fun (i,_,det_j) -> (i,det_j))
|
||||||
|
in
|
||||||
|
let doubles =
|
||||||
|
List.map (fun (i,_,det_j) -> (i,det_j)) doubles
|
||||||
|
in
|
||||||
|
(singles, doubles)
|
||||||
|
) b
|
||||||
|
in
|
||||||
|
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 j = ref 1 in
|
||||||
|
let deg_a = Spindeterminant.degree i_alfa in
|
||||||
|
List.iter (fun j_alfa ->
|
||||||
|
let degree_a = deg_a j_alfa in
|
||||||
|
begin
|
||||||
|
match degree_a with
|
||||||
|
| 2 ->
|
||||||
|
let i' = ref !i 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
|
||||||
|
update !i' (ib + !j) ki kj;
|
||||||
|
incr i';
|
||||||
|
) b;
|
||||||
|
| 1 ->
|
||||||
|
let i' = ref !i in
|
||||||
|
List.iteri (fun ib i_beta ->
|
||||||
|
let ki = Determinant.of_spindeterminants i_alfa i_beta in
|
||||||
|
let singles, _ = degree_bb.(ib) in
|
||||||
|
List.iter (fun (j', j_beta) ->
|
||||||
|
let kj = Determinant.of_spindeterminants j_alfa j_beta in
|
||||||
|
update !i' (j' + !j) ki kj
|
||||||
|
) singles;
|
||||||
|
incr i';
|
||||||
|
) b;
|
||||||
|
| 0 ->
|
||||||
|
let i' = ref !i in
|
||||||
|
List.iteri (fun ib i_beta ->
|
||||||
|
let ki = Determinant.of_spindeterminants i_alfa i_beta in
|
||||||
|
let _singles, doubles = degree_bb.(ib) in
|
||||||
|
List.iter (fun (j', j_beta) ->
|
||||||
|
let kj = Determinant.of_spindeterminants j_alfa j_beta in
|
||||||
|
update !i' (j' + !j) ki kj
|
||||||
|
) doubles;
|
||||||
|
incr i';
|
||||||
|
) b;
|
||||||
|
| _ -> ();
|
||||||
|
end;
|
||||||
|
j := !j + n_beta
|
||||||
) a;
|
) a;
|
||||||
Matrix.sparse_of_vector_array result
|
i := !i + n_beta
|
||||||
|
) a;
|
||||||
|
|
||||||
|
Array.map (fun l ->
|
||||||
|
List.sort compare l
|
||||||
|
|> Vector.sparse_of_assoc_list ndet ) result
|
||||||
|
|> Matrix.sparse_of_vector_array
|
||||||
)
|
)
|
||||||
in
|
in
|
||||||
|
|
||||||
|
@ -80,8 +80,9 @@ let rec bits_to_list accu = function
|
|||||||
in
|
in
|
||||||
bits_to_list newlist Z.(logand t (t-one))
|
bits_to_list newlist Z.(logand t (t-one))
|
||||||
|
|
||||||
let degree t t' =
|
let degree t =
|
||||||
Z.hamdist (bitstring t) (bitstring t') / 2
|
let bt = bitstring t in
|
||||||
|
fun t' -> Z.hamdist bt (bitstring t') / 2
|
||||||
|
|
||||||
let holes_of t t' =
|
let holes_of t t' =
|
||||||
Z.logand (bitstring t) (Z.logxor (bitstring t) (bitstring t'))
|
Z.logand (bitstring t) (Z.logxor (bitstring t) (bitstring t'))
|
||||||
|
Loading…
Reference in New Issue
Block a user