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Davidson F12CI OK

This commit is contained in:
Anthony Scemama 2019-03-22 23:42:35 +01:00
parent 29ddf41c0b
commit 2735688efe
1 changed files with 27 additions and 49 deletions
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76
CI/F12CI.ml
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@ -241,47 +241,7 @@ Util.debug_matrix "psi" psi;
Format.printf "Amplitude (1,1) : %f@." (f12_amplitudes psi).{1,1};
Format.printf "Dressing vector(1,1) : %f@." (Matrix.get delta 1 1);
(*------
TODO SINGLE STATE HERE
*)
let m_H_dressed = Matrix.to_mat m_H in
let f = 1.0 /. psi.{1,1} in
Util.list_range 1 (Mat.dim1 psi)
|> List.iter (fun i ->
let delta = (Matrix.get delta i 1) *. f in
m_H_dressed.{i,1} <- m_H_dressed.{i,1} +. delta;
if i <> 1 then
begin
m_H_dressed.{1,i} <- m_H_dressed.{1,i} +. delta;
m_H_dressed.{1,1} <- m_H_dressed.{1,1} -. delta *. psi.{i,1} *. f;
end
(* DIAGONAL DRESSING
m_H_dressed.{i,i} <- m_H_dressed.{i,i} +. (Matrix.get delta i 1) /. (psi.{i,1} +. 1.e-5);
*)
);
let eigenvectors, eigenvalues =
Util.diagonalize_symm m_H_dressed
in
let conv =
1.0 -. abs_float ( dot
(Mat.to_col_vecs psi).(0)
(Mat.to_col_vecs eigenvectors).(0) )
in
Printf.printf "Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
if conv > threshold then
iteration eigenvectors
else
let eigenvalues =
Vec.map (fun x -> x +. e_shift) eigenvalues
in
eigenvectors, eigenvalues
in
iteration ci_coef
(*
------- *)
(*
let n_states = ci.CI.n_states in
let f = 1.0 /. (psi.{1,1} ) in
let delta_00 =
Util.list_range 2 (Mat.dim1 psi)
|> List.fold_left (fun accu i -> accu +.
@ -289,19 +249,38 @@ TODO SINGLE STATE HERE
in
let delta = Matrix.to_mat delta in
delta.{1,1} <- delta.{1,1} -. delta_00;
(*------
TODO SINGLE STATE HERE
*)
let n_states = ci.CI.n_states in
let diagonal =
Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i +. (if i=1 then delta.{1,1} *. psi.{1,1} else 0.) )
Vec.init (Matrix.dim1 m_H) (fun i ->
if i = 1 then
Matrix.get m_H i i +. delta.{1,1} *. f
else
Matrix.get m_H i i
)
in
let delta = Matrix.dense_of_mat delta in
let matrix_prod c =
Matrix.add
(Matrix.mm ~transa:`T m_H c)
delta
let w =
Matrix.mm ~transa:`T m_H c
|> Matrix.to_mat
in
let c11 = Matrix.get c 1 1 in
Util.list_range 1 (Mat.dim1 w)
|> List.iter (fun i ->
let dci =
delta.{i,1} *. f ;
in
w.{i,1} <- w.{i,1} +. dci *. c11;
if (i <> 1) then
w.{1,1} <- w.{1,1} +. dci *. (Matrix.get c i 1);
);
Matrix.dense_of_mat w
in
let eigenvectors, eigenvalues =
Parallel.broadcast (lazy (
Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
))
Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
in
let conv =
1.0 -. abs_float ( dot
@ -318,7 +297,6 @@ TODO SINGLE STATE HERE
eigenvectors, eigenvalues
in
iteration ci_coef
*)
)
in