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Started working on OCaml. Need to go further for qp_edit
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@ -37,7 +37,9 @@ end = struct
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "determinants";;
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let get_default = Qpackage.get_ezfio_default "determinants"
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let is_complex = lazy (Ezfio.get_nuclei_is_complex () )
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let read_n_int () =
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if not (Ezfio.has_determinants_n_int()) then
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@ -48,12 +50,12 @@ end = struct
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;
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Ezfio.get_determinants_n_int ()
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|> N_int_number.of_int
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;;
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let write_n_int n =
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N_int_number.to_int n
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|> Ezfio.set_determinants_n_int
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;;
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let read_bit_kind () =
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@ -64,12 +66,12 @@ end = struct
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;
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Ezfio.get_determinants_bit_kind ()
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|> Bit_kind.of_int
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;;
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let write_bit_kind b =
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Bit_kind.to_int b
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|> Ezfio.set_determinants_bit_kind
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;;
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let read_n_det () =
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if not (Ezfio.has_determinants_n_det ()) then
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@ -77,7 +79,7 @@ end = struct
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;
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Ezfio.get_determinants_n_det ()
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|> Det_number.of_int
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;;
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let read_n_det_qp_edit () =
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if not (Ezfio.has_determinants_n_det_qp_edit ()) then
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@ -87,18 +89,18 @@ end = struct
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end;
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Ezfio.get_determinants_n_det_qp_edit ()
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|> Det_number.of_int
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;;
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let write_n_det n =
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Det_number.to_int n
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|> Ezfio.set_determinants_n_det
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;;
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let write_n_det_qp_edit n =
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let n_det = read_n_det () |> Det_number.to_int in
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min n_det (Det_number.to_int n)
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|> Ezfio.set_determinants_n_det_qp_edit
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;;
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let read_n_states () =
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if not (Ezfio.has_determinants_n_states ()) then
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@ -106,7 +108,7 @@ end = struct
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;
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Ezfio.get_determinants_n_states ()
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|> States_number.of_int
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;;
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let write_n_states n =
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let n_states =
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@ -130,7 +132,7 @@ end = struct
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
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|> Ezfio.set_determinants_state_average_weight
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end
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;;
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let write_state_average_weight data =
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let n_states =
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@ -143,7 +145,7 @@ end = struct
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in
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
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|> Ezfio.set_determinants_state_average_weight
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;;
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let read_state_average_weight () =
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let n_states =
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@ -171,7 +173,7 @@ end = struct
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|> Array.map Positive_float.of_float
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in
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(write_state_average_weight data; data)
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;;
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let read_expected_s2 () =
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if not (Ezfio.has_determinants_expected_s2 ()) then
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@ -186,12 +188,12 @@ end = struct
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;
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Ezfio.get_determinants_expected_s2 ()
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|> Positive_float.of_float
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;;
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let write_expected_s2 s2 =
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Positive_float.to_float s2
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|> Ezfio.set_determinants_expected_s2
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;;
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let read_psi_coef ~read_only () =
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if not (Ezfio.has_determinants_psi_coef ()) then
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@ -200,19 +202,36 @@ end = struct
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read_n_states ()
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|> States_number.to_int
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in
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(
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if Lazy.force is_complex then
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Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| 1 ; n_states |]
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~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
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~data:(List.init (2*n_states) (fun i -> if (i=0) then 1. else 0. ))
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|> Ezfio.set_determinants_psi_coef
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else
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| 2 ; 1 ; n_states |]
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~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
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|> Ezfio.set_determinants_psi_coef_complex
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)
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end;
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begin
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if read_only then
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begin
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if Lazy.force is_complex then
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Ezfio.get_determinants_psi_coef_complex_qp_edit ()
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else
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Ezfio.get_determinants_psi_coef_qp_edit ()
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end
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else
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begin
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if Lazy.force is_complex then
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Ezfio.get_determinants_psi_coef_complex ()
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else
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Ezfio.get_determinants_psi_coef ()
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end
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end
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|> Ezfio.flattened_ezfio
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|> Array.map Det_coef.of_float
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;;
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let write_psi_coef ~n_det ~n_states c =
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let n_det = Det_number.to_int n_det
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@ -222,12 +241,23 @@ end = struct
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and n_states =
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States_number.to_int n_states
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in
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if Lazy.force is_complex then
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begin
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let r =
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| 2 ; n_det ; n_states |] ~data:c
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in
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Ezfio.set_determinants_psi_coef_complex r;
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Ezfio.set_determinants_psi_coef_complex_qp_edit r
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end
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else
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begin
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let r =
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Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
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in
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Ezfio.set_determinants_psi_coef r;
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Ezfio.set_determinants_psi_coef_qp_edit r
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;;
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end
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let read_psi_det ~read_only () =
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@ -276,7 +306,7 @@ end = struct
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|> Array.map (Determinant.of_int64_array
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~n_int:(N_int_number.of_int n_int)
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~alpha:n_alpha ~beta:n_beta )
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;;
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let write_psi_det ~n_int ~n_det d =
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let data = Array.to_list d
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@ -288,7 +318,7 @@ end = struct
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in
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Ezfio.set_determinants_psi_det r;
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Ezfio.set_determinants_psi_det_qp_edit r
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;;
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let read ?(full=true) () =
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@ -316,7 +346,7 @@ end = struct
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else
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(* No molecular orbitals, so no determinants *)
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None
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;;
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let write ?(force=false)
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{ n_int ;
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@ -341,7 +371,7 @@ end = struct
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det
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end;
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write_state_average_weight state_average_weight
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;;
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let to_rst b =
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@ -557,10 +587,8 @@ psi_det = %s
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in
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Generic_input_of_rst.evaluate_sexp t_of_sexp s
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;;
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let update_ndet n_det_new =
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Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new);
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@ -596,7 +624,7 @@ psi_det = %s
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{ det with n_det = (Det_number.of_int n_det_new) }
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in
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write ~force:true new_det
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;;
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let extract_state istate =
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Printf.printf "Extracting state %d\n" (States_number.to_int istate);
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@ -628,7 +656,7 @@ psi_det = %s
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{ det with n_states = (States_number.of_int 1) }
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in
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write ~force:true new_det
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;;
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let extract_states range =
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Printf.printf "Extracting states %s\n" (Range.to_string range);
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@ -673,7 +701,7 @@ psi_det = %s
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{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
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in
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write ~force:true new_det
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;;
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end
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