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Corrected Input_determinants.ml

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This commit is contained in:
Anthony Scemama 2014-11-14 11:06:31 +01:00
parent 47d8660402
commit 17b4438313
1 changed files with 19 additions and 10 deletions
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29
ocaml/Input_determinants.ml
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@ -131,9 +131,11 @@ end = struct
|> States_number.of_int |> States_number.of_int
;; ;;
let write_n_states_diag n = let write_n_states_diag ~n_states n =
States_number.to_int n let n_states = States_number.to_int n_states
|> Ezfio.set_determinants_n_states_diag and n = States_number.to_int n
in
Ezfio.set_determinants_n_states_diag (max n_states n)
;; ;;
@ -232,20 +234,27 @@ end = struct
let read_psi_coef () = let read_psi_coef () =
if not (Ezfio.has_determinants_psi_coef ()) then if not (Ezfio.has_determinants_psi_coef ()) then
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| 1 |] ~data:[1.] begin
|> Ezfio.set_determinants_psi_coef let n_states =
; read_n_states ()
|> States_number.to_int
in
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| 1 ; n_states |]
~data:(List.init n_states ~f:(fun i -> if (i=0) then 1. else 0. ))
|> Ezfio.set_determinants_psi_coef
end;
Ezfio.get_determinants_psi_coef () Ezfio.get_determinants_psi_coef ()
|> Ezfio.flattened_ezfio |> Ezfio.flattened_ezfio
|> Array.map ~f:Det_coef.of_float |> Array.map ~f:Det_coef.of_float
;; ;;
let write_psi_coef ~n_det c = let write_psi_coef ~n_det ~n_states c =
let n_det = Det_number.to_int n_det let n_det = Det_number.to_int n_det
and c = Array.to_list c and c = Array.to_list c
|> List.map ~f:Det_coef.to_float |> List.map ~f:Det_coef.to_float
and n_states = States_number.to_int n_states
in in
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_det |] ~data:c Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|> Ezfio.set_determinants_psi_coef |> Ezfio.set_determinants_psi_coef
;; ;;
@ -339,14 +348,14 @@ end = struct
write_mo_label mo_label; write_mo_label mo_label;
write_n_det n_det; write_n_det n_det;
write_n_states n_states; write_n_states n_states;
write_n_states_diag n_states_diag; write_n_states_diag ~n_states:n_states n_states_diag;
write_n_det_max_jacobi n_det_max_jacobi; write_n_det_max_jacobi n_det_max_jacobi;
write_threshold_generators threshold_generators; write_threshold_generators threshold_generators;
write_threshold_selectors threshold_selectors; write_threshold_selectors threshold_selectors;
write_read_wf read_wf; write_read_wf read_wf;
write_expected_s2 expected_s2; write_expected_s2 expected_s2;
write_s2_eig s2_eig; write_s2_eig s2_eig;
write_psi_coef ~n_det:n_det psi_coef; write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states;
write_psi_det ~n_int:n_int ~n_det:n_det psi_det; write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
;; ;;