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We always give max 10k dets in qp_edit. Read-only if more
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@ -7,14 +7,14 @@ module Determinants_by_hand : sig
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{ n_int : N_int_number.t;
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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bit_kind : Bit_kind.t;
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n_det : Det_number.t;
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n_det : Det_number.t;
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n_det_qp_edit : Det_number.t;
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n_states : States_number.t;
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n_states : States_number.t;
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expected_s2 : Positive_float.t;
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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psi_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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state_average_weight : Positive_float.t array;
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} [@@deriving sexp]
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} [@@deriving sexp]
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val read : unit -> t
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val read : unit -> t option
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val read_maybe : unit -> t option
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val write : t -> unit
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val write : t -> unit
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val to_string : t -> string
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val to_rst : t -> Rst_string.t
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@ -28,6 +28,7 @@ end = struct
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{ n_int : N_int_number.t;
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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bit_kind : Bit_kind.t;
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n_det : Det_number.t;
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n_det : Det_number.t;
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n_det_qp_edit : Det_number.t;
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n_states : States_number.t;
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n_states : States_number.t;
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expected_s2 : Positive_float.t;
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_coef : Det_coef.t array;
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@ -38,8 +39,6 @@ end = struct
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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 n_det_read_max = 10_000 ;;
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let read_n_int () =
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let read_n_int () =
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if not (Ezfio.has_determinants_n_int()) then
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if not (Ezfio.has_determinants_n_int()) then
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Ezfio.get_mo_basis_mo_num ()
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Ezfio.get_mo_basis_mo_num ()
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@ -80,11 +79,26 @@ end = struct
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|> Det_number.of_int
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|> Det_number.of_int
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;;
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;;
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let read_n_det_qp_edit () =
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let n_det = read_n_det () |> Det_number.to_int in
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if not (Ezfio.has_determinants_n_det_qp_edit ()) then
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Ezfio.set_determinants_n_det_qp_edit n_det
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;
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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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let write_n_det n =
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Det_number.to_int n
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Det_number.to_int n
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|> Ezfio.set_determinants_n_det
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|> Ezfio.set_determinants_n_det
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;;
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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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let read_n_states () =
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if not (Ezfio.has_determinants_n_states ()) then
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if not (Ezfio.has_determinants_n_states ()) then
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Ezfio.set_determinants_n_states 1
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Ezfio.set_determinants_n_states 1
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@ -178,7 +192,7 @@ end = struct
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|> Ezfio.set_determinants_expected_s2
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|> Ezfio.set_determinants_expected_s2
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;;
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;;
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let read_psi_coef () =
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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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if not (Ezfio.has_determinants_psi_coef ()) then
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begin
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begin
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let n_states =
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let n_states =
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@ -189,7 +203,12 @@ end = struct
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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 n_states (fun i -> if (i=0) then 1. else 0. ))
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|> Ezfio.set_determinants_psi_coef
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|> Ezfio.set_determinants_psi_coef
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end;
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end;
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begin
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if read_only then
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Ezfio.get_determinants_psi_coef_qp_edit ()
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else
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Ezfio.get_determinants_psi_coef ()
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Ezfio.get_determinants_psi_coef ()
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end
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|> Ezfio.flattened_ezfio
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|> Ezfio.flattened_ezfio
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|> Array.map Det_coef.of_float
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|> Array.map Det_coef.of_float
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;;
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;;
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@ -202,12 +221,15 @@ end = struct
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and n_states =
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and n_states =
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States_number.to_int n_states
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States_number.to_int n_states
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in
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in
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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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Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
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|> Ezfio.set_determinants_psi_coef
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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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;;
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let read_psi_det () =
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let read_psi_det ~read_only () =
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let n_int = read_n_int ()
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let n_int = read_n_int ()
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and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
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and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
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|> Elec_alpha_number.of_int
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|> Elec_alpha_number.of_int
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@ -233,13 +255,18 @@ end = struct
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|> Ezfio.set_determinants_psi_det ;
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|> Ezfio.set_determinants_psi_det ;
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end ;
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end ;
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let n_int = N_int_number.to_int n_int in
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let n_int = N_int_number.to_int n_int in
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let psi_det_array = Ezfio.get_determinants_psi_det () in
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let psi_det_array =
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if read_only then
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Ezfio.get_determinants_psi_det_qp_edit ()
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else
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Ezfio.get_determinants_psi_det ()
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in
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let dim = psi_det_array.Ezfio.dim
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let dim = psi_det_array.Ezfio.dim
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and data = Ezfio.flattened_ezfio psi_det_array
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and data = Ezfio.flattened_ezfio psi_det_array
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in
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in
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assert (n_int = dim.(0));
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assert (n_int = dim.(0));
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assert (dim.(1) = 2);
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assert (dim.(1) = 2);
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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())));
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Array.init dim.(2) (fun i ->
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Array.init dim.(2) (fun i ->
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Array.sub data (2*n_int*i) (2*n_int) )
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Array.sub data (2*n_int*i) (2*n_int) )
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|> Array.map (Determinant.of_int64_array
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|> Array.map (Determinant.of_int64_array
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@ -252,40 +279,43 @@ end = struct
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|> Array.concat
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|> Array.concat
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|> Array.to_list
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|> Array.to_list
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in
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in
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let r =
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
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|> Ezfio.set_determinants_psi_det
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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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;;
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let read () =
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let read () =
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let n_det_qp_edit = read_n_det_qp_edit () in
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let n_det = read_n_det () in
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let read_only = n_det_qp_edit <> n_det in
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if (Ezfio.has_mo_basis_mo_num ()) then
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if (Ezfio.has_mo_basis_mo_num ()) then
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try
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Some
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{ n_int = read_n_int () ;
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{ n_int = read_n_int () ;
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bit_kind = read_bit_kind () ;
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bit_kind = read_bit_kind () ;
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n_det = read_n_det () ;
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n_det = read_n_det () ;
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n_det_qp_edit = read_n_det_qp_edit () ;
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expected_s2 = read_expected_s2 () ;
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expected_s2 = read_expected_s2 () ;
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psi_coef = read_psi_coef () ;
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psi_coef = read_psi_coef ~read_only () ;
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psi_det = read_psi_det () ;
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psi_det = read_psi_det ~read_only () ;
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n_states = read_n_states () ;
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n_states = read_n_states () ;
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state_average_weight = read_state_average_weight () ;
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state_average_weight = read_state_average_weight () ;
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}
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}
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with _ -> None
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else
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else
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failwith "No molecular orbitals, so no determinants"
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(* No molecular orbitals, so no determinants *)
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;;
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let read_maybe () =
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let n_det =
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read_n_det ()
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in
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if ( (Det_number.to_int n_det) < n_det_read_max ) then
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try Some (read ()) with
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| Failure _ -> None
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else
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None
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None
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;;
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;;
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let write { n_int ;
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let write { n_int ;
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bit_kind ;
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bit_kind ;
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n_det ;
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n_det ;
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n_det_qp_edit ;
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expected_s2 ;
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expected_s2 ;
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psi_coef ;
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psi_coef ;
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psi_det ;
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psi_det ;
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@ -297,9 +327,13 @@ end = struct
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write_n_det n_det;
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write_n_det n_det;
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write_n_states n_states;
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write_n_states n_states;
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write_expected_s2 expected_s2;
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write_expected_s2 expected_s2;
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if n_det <= n_det_qp_edit then
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begin
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write_n_det_qp_edit n_det;
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det
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write_state_average_weight state_average_weight;
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end;
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write_state_average_weight state_average_weight
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;;
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;;
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@ -316,11 +350,13 @@ end = struct
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|> States_number.to_int
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|> States_number.to_int
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and ndet =
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and ndet =
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Det_number.to_int b.n_det
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Det_number.to_int b.n_det
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and ndet_qp_edit =
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Det_number.to_int b.n_det_qp_edit
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in
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in
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let coefs_string i =
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let coefs_string i =
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Array.init nstates (fun j ->
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Array.init nstates (fun j ->
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let ishift =
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let ishift =
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j*ndet
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j*ndet_qp_edit
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in
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in
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if (ishift < Array.length b.psi_coef) then
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if (ishift < Array.length b.psi_coef) then
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b.psi_coef.(i+ishift)
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b.psi_coef.(i+ishift)
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@ -331,7 +367,7 @@ end = struct
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)
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)
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|> Array.to_list |> String.concat "\t"
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|> Array.to_list |> String.concat "\t"
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in
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in
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Array.init ndet (fun i ->
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Array.init ndet_qp_edit (fun i ->
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Printf.sprintf " %s\n%s\n"
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Printf.sprintf " %s\n%s\n"
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(coefs_string i)
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(coefs_string i)
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(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
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(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
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@ -493,11 +529,6 @@ psi_det = %s
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end
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end
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| _::tail -> read_dets accu tail
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| _::tail -> read_dets accu tail
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in
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in
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(*
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let dets =
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List.map String_ext.rev dets
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in
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*)
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let a =
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let a =
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read_dets [] dets
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read_dets [] dets
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|> String.concat ""
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|> String.concat ""
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@ -513,9 +544,11 @@ psi_det = %s
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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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and n_states =
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and n_states =
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Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
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Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
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and n_det_qp_edit =
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Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
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in
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in
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let s =
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let s =
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String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
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String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
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in
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in
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@ -530,7 +563,9 @@ psi_det = %s
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Det_number.to_int n_det_new
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Det_number.to_int n_det_new
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in
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in
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let det =
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let det =
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read ()
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match read () with
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| Some x -> x
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| None -> failwith "No determinants in file"
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in
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in
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let n_det_old, n_states =
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let n_det_old, n_states =
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Det_number.to_int det.n_det,
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Det_number.to_int det.n_det,
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@ -561,7 +596,9 @@ psi_det = %s
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let extract_state istate =
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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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Printf.printf "Extracting state %d\n" (States_number.to_int istate);
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let det =
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let det =
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read ()
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match read () with
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| Some x -> x
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| None -> failwith "No determinants in file"
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in
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in
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let n_det, n_states =
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let n_det, n_states =
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Det_number.to_int det.n_det,
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Det_number.to_int det.n_det,
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@ -591,7 +628,9 @@ psi_det = %s
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let extract_states range =
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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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Printf.printf "Extracting states %s\n" (Range.to_string range);
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let det =
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let det =
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read ()
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match read () with
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| Some x -> x
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| None -> failwith "No determinants in file"
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in
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in
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let n_det, n_states =
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let n_det, n_states =
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Det_number.to_int det.n_det,
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Det_number.to_int det.n_det,
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@ -44,9 +44,12 @@ let psi_det () =
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let psi_det =
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let psi_det =
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Input.Determinants_by_hand.read ()
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Input.Determinants_by_hand.read ()
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in
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in
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match psi_det with
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| Some psi_det ->
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Input.Determinants_by_hand.to_rst psi_det
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Input.Determinants_by_hand.to_rst psi_det
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|> Rst_string.to_string
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|> Rst_string.to_string
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|> print_endline
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|> print_endline
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| None -> ()
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@ -79,7 +79,7 @@ let get s =
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| Ao_basis ->
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| Ao_basis ->
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f Ao_basis.(read, to_rst)
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f Ao_basis.(read, to_rst)
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| Determinants_by_hand ->
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| Determinants_by_hand ->
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f Determinants_by_hand.(read_maybe, to_rst)
|
f Determinants_by_hand.(read, to_rst)
|
||||||
{section_to_rst}
|
{section_to_rst}
|
||||||
end
|
end
|
||||||
with
|
with
|
||||||
|
@ -66,6 +66,12 @@ interface: ezfio
|
|||||||
doc: Number of determinants in the current wave function
|
doc: Number of determinants in the current wave function
|
||||||
type: integer
|
type: integer
|
||||||
|
|
||||||
|
[n_det_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Number of determinants to print in qp_edit
|
||||||
|
type: integer
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
[psi_coef]
|
[psi_coef]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Coefficients of the wave function
|
doc: Coefficients of the wave function
|
||||||
@ -78,6 +84,18 @@ doc: Determinants of the variational space
|
|||||||
type: integer*8
|
type: integer*8
|
||||||
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
||||||
|
|
||||||
|
[psi_coef_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Coefficients of the wave function
|
||||||
|
type: double precision
|
||||||
|
size: (determinants.n_det_qp_edit,determinants.n_states)
|
||||||
|
|
||||||
|
[psi_det_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Determinants of the variational space
|
||||||
|
type: integer*8
|
||||||
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
|
||||||
|
|
||||||
[expected_s2]
|
[expected_s2]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Expected value of |S^2|
|
doc: Expected value of |S^2|
|
||||||
|
@ -44,6 +44,16 @@ BEGIN_PROVIDER [ integer, N_det ]
|
|||||||
ASSERT (N_det > 0)
|
ASSERT (N_det > 0)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_det_qp_edit ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of determinants to print in qp_edit
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
N_det_qp_edit = min(N_det,10000)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, max_degree_exc]
|
BEGIN_PROVIDER [integer, max_degree_exc]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,degree
|
integer :: i,degree
|
||||||
@ -504,12 +514,14 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||||
double precision, allocatable :: psi_coef_save(:,:)
|
double precision, allocatable :: psi_coef_save(:,:)
|
||||||
|
|
||||||
|
double precision :: accu_norm
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_set_determinants_N_int(N_int)
|
call ezfio_set_determinants_N_int(N_int)
|
||||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||||
call ezfio_set_determinants_N_det(ndet)
|
call ezfio_set_determinants_N_det(ndet)
|
||||||
|
call ezfio_set_determinants_N_det_qp_edit(N_det_qp_edit)
|
||||||
call ezfio_set_determinants_n_states(nstates)
|
call ezfio_set_determinants_n_states(nstates)
|
||||||
call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_mo_label(mo_label)
|
||||||
|
|
||||||
@ -522,10 +534,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||||
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||||
deallocate (psi_det_save)
|
deallocate (psi_det_save)
|
||||||
|
|
||||||
allocate (psi_coef_save(ndet,nstates))
|
allocate (psi_coef_save(ndet,nstates))
|
||||||
double precision :: accu_norm
|
|
||||||
do k=1,nstates
|
do k=1,nstates
|
||||||
do i=1,ndet
|
do i=1,ndet
|
||||||
psi_coef_save(i,k) = psicoef(i,k)
|
psi_coef_save(i,k) = psicoef(i,k)
|
||||||
@ -535,6 +547,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
deallocate (psi_coef_save)
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
|
allocate (psi_coef_save(N_det_qp_edit,nstates))
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,N_det_qp_edit
|
||||||
|
psi_coef_save(i,k) = psicoef(i,k)
|
||||||
|
enddo
|
||||||
|
call normalize(psi_coef_save(1,k),N_det_qp_edit)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
||||||
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
call write_int(6,ndet,'Saved determinants')
|
call write_int(6,ndet,'Saved determinants')
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
Loading…
Reference in New Issue
Block a user