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Searching bug in CAS+EN2
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2735688efe
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53
CI/CI.ml
53
CI/CI.ml
@ -414,14 +414,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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list_holes2 list_particles2 is_internal
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i_o1_alfa alfa_o2_i w_alfa psi0 =
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let list_holes1 = Array.of_list list_holes1
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and list_holes2 = Array.of_list list_holes2
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and list_particles1 = Array.of_list list_particles1
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and list_particles2 = Array.of_list list_particles2
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in
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let list_holes1 = Array.of_list list_holes1 in
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let list_particles1 = Array.of_list list_particles1 in
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let list_holes2 = Array.of_list list_holes2 in
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let list_particles2 = Array.of_list list_particles2 in
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let psi0 =
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let stream =
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Ds.determinant_stream det_space
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in
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@ -448,7 +446,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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|| aux (j-1)
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in
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aux (i-1)
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) else
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)
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else
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is_internal
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in
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@ -513,18 +512,17 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let double =
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Array.fold_left (fun accu particle' ->
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if particle' > particle || particle' = hole then
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if particle' >= particle || particle' = hole then
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accu
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else
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accu +.
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Array.fold_left (fun accu hole' ->
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if hole' = particle' || hole' = particle || hole' < hole then
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if hole' = particle' || hole' = particle || hole' <= hole then
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accu
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else
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let alfa =
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Determinant.double_excitation
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spin hole particle
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spin hole' particle' det_i
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Determinant.single_excitation
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spin hole' particle' alfa
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in
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if Determinant.is_none alfa ||
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already_generated alfa then
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@ -550,25 +548,26 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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in
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if Determinant.is_none alfa then accu else
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let double =
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let double_ab =
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Array.fold_left (fun accu particle' ->
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accu +.
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Array.fold_left (fun accu hole' ->
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if hole' = particle' then accu else
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let alfa =
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Determinant.double_excitation
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Spin.Alfa hole particle
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Spin.Beta hole' particle' det_i
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in
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if Determinant.is_none alfa ||
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already_generated alfa then
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accu
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else
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accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
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accu +.
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Array.fold_left (fun accu hole' ->
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if hole' = particle' then accu else
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let alfa =
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Determinant.double_excitation
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Spin.Alfa hole particle
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Spin.Beta hole' particle' det_i
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in
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if Determinant.is_none alfa ||
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already_generated alfa then
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accu
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else
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accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
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) 0. list_holes1
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) 0. list_particles1
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in
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accu +. double
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accu +. double_ab
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) 0. list_holes2
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) 0. list_particles2
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in
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13
CI/F12CI.ml
13
CI/F12CI.ml
@ -197,7 +197,6 @@ debug "Four-idx transform of f12 intergals";
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else
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1. +. gamma *. (f_ij aux_basis ki kj)
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in
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debug "Computing F matrix";
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let m_F =
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CI.create_matrix_spin f det_space
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|> Lazy.force
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@ -228,18 +227,10 @@ Util.debug_matrix "H" (Matrix.to_mat m_H);
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*)
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let rec iteration ?(state=1) psi =
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(*
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debug "Iteration";
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Util.debug_matrix "T" (f12_amplitudes psi);
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*)
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let delta =
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dressing_vector aux_basis (f12_amplitudes psi) ci
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in
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(*
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Util.debug_matrix "psi" psi;
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*)
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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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let f = 1.0 /. psi.{1,1} in
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let delta_00 =
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@ -262,6 +253,7 @@ TODO SINGLE STATE HERE
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Matrix.get m_H i i
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)
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in
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let matrix_prod c =
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let w =
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Matrix.mm ~transa:`T m_H c
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@ -279,15 +271,18 @@ TODO SINGLE STATE HERE
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);
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Matrix.dense_of_mat w
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in
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let eigenvectors, eigenvalues =
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Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
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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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