mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 06:33:39 +01:00
Merge lpqsv26:QCaml
This commit is contained in:
commit
316a3df20d
132
CI/F12CI.ml
132
CI/F12CI.ml
@ -130,6 +130,11 @@ let p12 det_space =
|
||||
(Spindeterminant.of_bitstring @@
|
||||
Bitstring.(logor a (logand not_aux_mask beta))
|
||||
) )
|
||||
| 1, 0
|
||||
| 0, 1 -> Some (Determinant.negate_phase k)
|
||||
(*
|
||||
| 0, 1 -> Some (Determinant.vac 1)
|
||||
*)
|
||||
| _ -> None
|
||||
|
||||
|
||||
@ -312,6 +317,7 @@ Printf.printf "Add aux basis\n%!";
|
||||
|
||||
let rec iteration ~state psi =
|
||||
let column_idx = iamax (Mat.to_col_vecs psi).(state-1) in
|
||||
|
||||
let delta =
|
||||
(* delta_i = {% $\sum_j c_j H_{ij}$ %} *)
|
||||
dressing_vector ~frozen_core aux_basis psi ci
|
||||
@ -328,40 +334,112 @@ Printf.printf "Add aux basis\n%!";
|
||||
delta.{column_idx,state} *. psi.{column_idx,state} )
|
||||
in
|
||||
Printf.printf "Delta_00 : %e %e\n" delta.{column_idx,state} delta_00;
|
||||
|
||||
delta.{column_idx,state} <- delta.{column_idx,state} -. delta_00;
|
||||
|
||||
let diagonal =
|
||||
Vec.init (Matrix.dim1 m_H) (fun i ->
|
||||
if i = column_idx then
|
||||
Matrix.get m_H i i +. delta.{column_idx,state} *. f
|
||||
else
|
||||
Matrix.get m_H i i
|
||||
)
|
||||
in
|
||||
|
||||
let matrix_prod c =
|
||||
let w =
|
||||
Matrix.mm ~transa:`T m_H c
|
||||
|> Matrix.to_mat
|
||||
in
|
||||
let c11 = Matrix.get c column_idx state in
|
||||
Util.list_range 1 (Mat.dim1 w)
|
||||
|> List.iter (fun i ->
|
||||
let dci =
|
||||
delta.{i,state} *. f ;
|
||||
in
|
||||
w.{i,state} <- w.{i,state} +. dci *. c11;
|
||||
if (i <> column_idx) then
|
||||
w.{column_idx,state} <- w.{column_idx,state} +. dci *. (Matrix.get c i state);
|
||||
);
|
||||
Matrix.dense_of_mat w
|
||||
in
|
||||
|
||||
let eigenvectors, eigenvalues =
|
||||
|
||||
(* Column dressing
|
||||
*)
|
||||
let delta = lacpy delta in
|
||||
Mat.scal f delta;
|
||||
for k=1 to state-1 do
|
||||
for i=1 to Mat.dim1 delta do
|
||||
delta.{i,k} <- delta.{i,state}
|
||||
done;
|
||||
done;
|
||||
let diagonal =
|
||||
Vec.init (Matrix.dim1 m_H) (fun i ->
|
||||
if i = column_idx then
|
||||
Matrix.get m_H i i +. delta.{column_idx,state}
|
||||
else
|
||||
Matrix.get m_H i i
|
||||
)
|
||||
in
|
||||
|
||||
let matrix_prod c =
|
||||
let w =
|
||||
Matrix.mm ~transa:`T m_H c
|
||||
|> Matrix.to_mat
|
||||
in
|
||||
let c = Matrix.to_mat c in
|
||||
|
||||
for k=1 to state do
|
||||
for i=1 to (Mat.dim1 w) do
|
||||
w.{i,k} <- w.{i,k} +. delta.{i,k} *. c.{column_idx, k} ;
|
||||
w.{column_idx,k} <- w.{column_idx,k} +. delta.{i,k} *. c.{i,k};
|
||||
done;
|
||||
w.{column_idx,k} <- w.{column_idx,k} -.
|
||||
delta.{column_idx,k} *. c.{column_idx,k};
|
||||
done;
|
||||
|
||||
Matrix.dense_of_mat w
|
||||
in
|
||||
|
||||
|
||||
(* Diagonal dressing *)
|
||||
(*
|
||||
let diagonal =
|
||||
Vec.init (Matrix.dim1 m_H) (fun i ->
|
||||
Matrix.get m_H i i +.
|
||||
if (abs_float psi.{i,state} > 1.e-8) then
|
||||
delta.{i,state} /. psi.{i,state}
|
||||
else 0.
|
||||
)
|
||||
in
|
||||
|
||||
let matrix_prod c =
|
||||
let w =
|
||||
Matrix.mm ~transa:`T m_H c
|
||||
|> Matrix.to_mat
|
||||
in
|
||||
for i=1 to (Mat.dim1 w) do
|
||||
w.{i,state} <- w.{i,state} +. delta.{i,state}
|
||||
done;
|
||||
Matrix.dense_of_mat w
|
||||
in
|
||||
*)
|
||||
|
||||
|
||||
Parallel.broadcast (lazy (
|
||||
Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states:state diagonal matrix_prod
|
||||
Davidson.make ~threshold:1.e-9 ~guess:psi ~n_states:state diagonal matrix_prod
|
||||
))
|
||||
|
||||
(*
|
||||
let m_H = Matrix.to_mat m_H |> lacpy in
|
||||
*)
|
||||
|
||||
(* DIAGONAL TEST
|
||||
for i=1 to Mat.dim1 m_H do
|
||||
if (abs_float psi.{i,state} > 1.e-8) then
|
||||
m_H.{i,i} <- m_H.{i,i} +. delta.{i,state} /. psi.{i,state};
|
||||
done;
|
||||
*)
|
||||
|
||||
|
||||
(* COLUMN TEST
|
||||
for i=1 to Mat.dim1 m_H do
|
||||
let d = delta.{i,state} /. psi.{column_idx,state} in
|
||||
m_H.{i,column_idx} <- m_H.{i,column_idx} +. d;
|
||||
if (i <> column_idx) then
|
||||
begin
|
||||
m_H.{column_idx,i} <- m_H.{column_idx,i} +. d;
|
||||
m_H.{column_idx,column_idx} <- m_H.{column_idx,column_idx} -.
|
||||
d *. psi.{i,state}
|
||||
end
|
||||
done;
|
||||
*)
|
||||
|
||||
|
||||
|
||||
(*
|
||||
let m_v = syev m_H in
|
||||
m_H, m_v
|
||||
*)
|
||||
in
|
||||
|
||||
|
||||
Vec.iter (fun energy -> Printf.printf "%g\t" energy) eigenvalues;
|
||||
print_newline ();
|
||||
|
||||
|
||||
@ -5,8 +5,8 @@ type t
|
||||
let make
|
||||
?guess
|
||||
?(n_states=1)
|
||||
?(n_iter=10)
|
||||
?(threshold=1.e-6)
|
||||
?(n_iter=8)
|
||||
?(threshold=1.e-7)
|
||||
diagonal
|
||||
matrix_prod
|
||||
=
|
||||
@ -105,13 +105,14 @@ let make
|
||||
(* Compute the residual as proposed new vectors *)
|
||||
let u_proposed =
|
||||
Mat.init_cols n m (fun i k ->
|
||||
let delta = diagonal.{i} -. lambda.{k} in
|
||||
let delta = lambda.{k} -. diagonal.{i} in
|
||||
let delta =
|
||||
if abs_float delta > 0.01 then delta
|
||||
else if delta < 0. then -.0.01
|
||||
else 0.01
|
||||
if abs_float delta > 1.e-2 then delta
|
||||
else if delta > 0. then 1.e-2
|
||||
else (-1.e-2)
|
||||
in
|
||||
(lambda.{k} *. m_new_U.{i,k} -. m_new_W.{i,k}) /. delta )
|
||||
(lambda.{k} *. m_new_U.{i,k} -. m_new_W.{i,k}) /. delta
|
||||
)
|
||||
|> Mat.to_col_vecs_list
|
||||
in
|
||||
|
||||
@ -130,11 +131,12 @@ let make
|
||||
end;
|
||||
|
||||
(* Make new vectors sparse *)
|
||||
|
||||
let u_proposed =
|
||||
Mat.of_col_vecs_list u_proposed
|
||||
in
|
||||
let maxu = lange u_proposed ~norm:`M in
|
||||
let thr = maxu *. 0.01 in
|
||||
let thr = maxu *. 0.001 in
|
||||
let u_proposed =
|
||||
Mat.map (fun x -> if abs_float x < thr then 0. else x) u_proposed
|
||||
|> Mat.to_col_vecs_list
|
||||
@ -155,6 +157,6 @@ let make
|
||||
(m_new_U |> pick_new |> Mat.of_col_vecs_list), lambda
|
||||
|
||||
in
|
||||
iteration [] u_new [] 1 5
|
||||
iteration [] u_new [] 1 30
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user