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Davidson F12CI OK
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CI/F12CI.ml
74
CI/F12CI.ml
@ -241,47 +241,7 @@ Util.debug_matrix "psi" psi;
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Format.printf "Amplitude (1,1) : %f@." (f12_amplitudes psi).{1,1};
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Format.printf "Amplitude (1,1) : %f@." (f12_amplitudes psi).{1,1};
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Format.printf "Dressing vector(1,1) : %f@." (Matrix.get delta 1 1);
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Format.printf "Dressing vector(1,1) : %f@." (Matrix.get delta 1 1);
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(*------
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TODO SINGLE STATE HERE
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*)
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let m_H_dressed = Matrix.to_mat m_H in
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let f = 1.0 /. psi.{1,1} in
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let f = 1.0 /. psi.{1,1} in
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Util.list_range 1 (Mat.dim1 psi)
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|> List.iter (fun i ->
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let delta = (Matrix.get delta i 1) *. f in
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m_H_dressed.{i,1} <- m_H_dressed.{i,1} +. delta;
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if i <> 1 then
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begin
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m_H_dressed.{1,i} <- m_H_dressed.{1,i} +. delta;
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m_H_dressed.{1,1} <- m_H_dressed.{1,1} -. delta *. psi.{i,1} *. f;
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end
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(* DIAGONAL DRESSING
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m_H_dressed.{i,i} <- m_H_dressed.{i,i} +. (Matrix.get delta i 1) /. (psi.{i,1} +. 1.e-5);
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*)
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);
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let eigenvectors, eigenvalues =
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Util.diagonalize_symm m_H_dressed
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in
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let conv =
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1.0 -. abs_float ( dot
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(Mat.to_col_vecs psi).(0)
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(Mat.to_col_vecs eigenvectors).(0) )
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in
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Printf.printf "Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
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if conv > threshold then
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iteration eigenvectors
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else
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let eigenvalues =
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Vec.map (fun x -> x +. e_shift) eigenvalues
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in
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eigenvectors, eigenvalues
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in
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iteration ci_coef
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(*
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------- *)
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(*
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let n_states = ci.CI.n_states in
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let f = 1.0 /. (psi.{1,1} ) in
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let delta_00 =
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let delta_00 =
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Util.list_range 2 (Mat.dim1 psi)
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Util.list_range 2 (Mat.dim1 psi)
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|> List.fold_left (fun accu i -> accu +.
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|> List.fold_left (fun accu i -> accu +.
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@ -289,19 +249,38 @@ TODO SINGLE STATE HERE
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in
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in
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let delta = Matrix.to_mat delta in
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let delta = Matrix.to_mat delta in
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delta.{1,1} <- delta.{1,1} -. delta_00;
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delta.{1,1} <- delta.{1,1} -. delta_00;
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(*------
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TODO SINGLE STATE HERE
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*)
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let n_states = ci.CI.n_states in
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let diagonal =
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let diagonal =
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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.) )
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Vec.init (Matrix.dim1 m_H) (fun i ->
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if i = 1 then
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Matrix.get m_H i i +. delta.{1,1} *. f
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else
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Matrix.get m_H i i
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)
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in
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in
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let delta = Matrix.dense_of_mat delta in
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let matrix_prod c =
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let matrix_prod c =
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Matrix.add
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let w =
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(Matrix.mm ~transa:`T m_H c)
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Matrix.mm ~transa:`T m_H c
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delta
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|> Matrix.to_mat
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in
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let c11 = Matrix.get c 1 1 in
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Util.list_range 1 (Mat.dim1 w)
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|> List.iter (fun i ->
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let dci =
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delta.{i,1} *. f ;
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in
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w.{i,1} <- w.{i,1} +. dci *. c11;
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if (i <> 1) then
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w.{1,1} <- w.{1,1} +. dci *. (Matrix.get c i 1);
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);
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Matrix.dense_of_mat w
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in
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in
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let eigenvectors, eigenvalues =
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let eigenvectors, eigenvalues =
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Parallel.broadcast (lazy (
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Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
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Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
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))
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in
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in
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let conv =
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let conv =
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1.0 -. abs_float ( dot
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1.0 -. abs_float ( dot
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@ -318,7 +297,6 @@ TODO SINGLE STATE HERE
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eigenvectors, eigenvalues
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eigenvectors, eigenvalues
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in
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in
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iteration ci_coef
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iteration ci_coef
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*)
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)
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)
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in
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in
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