mirror of
https://gitlab.com/scemama/QCaml.git
synced 2025-01-03 01:55:40 +01:00
Cleaning
This commit is contained in:
parent
bb677d4f3a
commit
ac45b0b0cb
212
CI/CI.ml
212
CI/CI.ml
@ -51,47 +51,61 @@ let h_ij mo_basis ki kj =
|
||||
|> List.hd
|
||||
|
||||
|
||||
let create_matrix_arbitrary f det_space =
|
||||
lazy (
|
||||
let det =
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Arbitrary a -> a
|
||||
| _ -> assert false
|
||||
in
|
||||
|
||||
let make ?(n_states=1) det_space =
|
||||
let ndet = Ds.size det_space in
|
||||
let mo_basis = Ds.mo_basis det_space in
|
||||
let ndet = Ds.size det_space in
|
||||
|
||||
let m_H =
|
||||
let m_H_arbitrary det = lazy (
|
||||
let v = Vec.make0 ndet in
|
||||
Array.init ndet (fun i -> let ki = det.(i) in
|
||||
let v = Vec.make0 ndet in
|
||||
|
||||
Array.init ndet
|
||||
(fun i -> let ki = det.(i) in
|
||||
Printf.eprintf "%8d / %8d\r%!" i ndet;
|
||||
let j = ref 1 in
|
||||
Ds.determinant_stream det_space
|
||||
|> Stream.iter (fun kj ->
|
||||
v.{!j} <- h_ij mo_basis ki kj ; incr j);
|
||||
|> Stream.iter (fun kj -> v.{!j} <- f ki kj ; incr j);
|
||||
Vector.sparse_of_vec v)
|
||||
|> Matrix.sparse_of_vector_array)
|
||||
|> Matrix.sparse_of_vector_array
|
||||
)
|
||||
|
||||
|
||||
(* Create a matrix using the fact that the determinant space is made of
|
||||
the outer product of spindeterminants. *)
|
||||
let create_matrix_spin f det_space =
|
||||
lazy (
|
||||
let ndet = Ds.size det_space in
|
||||
let a, b =
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Spin (a,b) -> (a,b)
|
||||
| _ -> assert false
|
||||
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 x <> 0. then
|
||||
result.(i) <- (j, x) :: result.(i) ;
|
||||
in
|
||||
|
||||
let m_H_spin a b = lazy (
|
||||
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 = h_ij mo_basis ki kj in
|
||||
if x <> 0. then
|
||||
result.(i) <- (j, x) :: result.(i) ;
|
||||
in
|
||||
|
||||
(** Array of (list of singles, list of doubles) in the beta spin *)
|
||||
let degree_bb =
|
||||
Array.map (fun det_i ->
|
||||
(** Array of (list of singles, list of doubles) in the beta spin *)
|
||||
let degree_bb =
|
||||
Array.map (fun det_i ->
|
||||
let deg = Spindeterminant.degree det_i in
|
||||
let doubles =
|
||||
Array.mapi (fun i det_j ->
|
||||
let d = deg det_j in
|
||||
if d < 3 then
|
||||
Some (i,d,det_j)
|
||||
else
|
||||
None
|
||||
let d = deg det_j in
|
||||
if d < 3 then
|
||||
Some (i,d,det_j)
|
||||
else
|
||||
None
|
||||
) b
|
||||
|> Array.to_list
|
||||
|> Util.list_some
|
||||
@ -105,79 +119,83 @@ let make ?(n_states=1) det_space =
|
||||
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;
|
||||
i := !i + n_beta
|
||||
) a;
|
||||
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;
|
||||
i := !i + n_beta
|
||||
) a;
|
||||
|
||||
Array.map (fun l ->
|
||||
Array.map (fun l ->
|
||||
List.sort compare l
|
||||
|> Vector.sparse_of_assoc_list ndet ) result
|
||||
|> Matrix.sparse_of_vector_array
|
||||
)
|
||||
in
|
||||
|> Matrix.sparse_of_vector_array
|
||||
)
|
||||
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Arbitrary a -> m_H_arbitrary a
|
||||
| Ds.Spin (a,b) -> m_H_spin a b
|
||||
|
||||
|
||||
let make ?(n_states=1) det_space =
|
||||
|
||||
let m_H =
|
||||
let mo_basis = Ds.mo_basis det_space in
|
||||
let f =
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Arbitrary _ -> create_matrix_arbitrary
|
||||
| Ds.Spin _ -> create_matrix_spin
|
||||
in
|
||||
f (fun ki kj -> h_ij mo_basis ki kj) det_space
|
||||
in
|
||||
|
||||
let m_S2 = lazy (
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Spin (a,b) -> failwith "Not implemented"
|
||||
| Ds.Arbitrary det ->
|
||||
let v = Vec.make0 ndet in
|
||||
Array.init ndet (fun i -> let ki = det.(i) in
|
||||
Array.iteri (fun j kj ->
|
||||
v.{j+1} <- CIMatrixElement.make_s2 ki kj) det;
|
||||
Vector.sparse_of_vec v)
|
||||
|> Matrix.sparse_of_vector_array
|
||||
)
|
||||
let m_S2 =
|
||||
let f =
|
||||
match Ds.determinants det_space with
|
||||
| Ds.Arbitrary _ -> create_matrix_arbitrary
|
||||
| Ds.Spin _ -> create_matrix_spin
|
||||
in
|
||||
f (fun ki kj -> CIMatrixElement.make_s2 ki kj) det_space
|
||||
in
|
||||
|
||||
let eigensystem = lazy (
|
||||
|
||||
Loading…
Reference in New Issue
Block a user