mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-07 08:35:57 +02:00
683 lines
19 KiB
OCaml
683 lines
19 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Sexplib.Std;;
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module Determinants_by_hand : sig
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type t =
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{ n_int : N_int_number.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_qp_edit : Det_number.t;
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n_states : States_number.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_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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} [@@deriving sexp]
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val read : ?full:bool -> unit -> t option
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val write : ?force:bool -> t -> unit
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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 of_rst : Rst_string.t -> t option
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val read_n_int : unit -> N_int_number.t
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val update_ndet : Det_number.t -> unit
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val extract_state : States_number.t -> unit
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val extract_states : Range.t -> unit
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end = struct
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type t =
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{ n_int : N_int_number.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_qp_edit : Det_number.t;
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n_states : States_number.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_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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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 read_n_int () =
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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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|> Bitlist.n_int_of_mo_num
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|> N_int_number.to_int
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|> Ezfio.set_determinants_n_int
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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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if not (Ezfio.has_determinants_bit_kind ()) then
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Lazy.force Qpackage.bit_kind
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|> Bit_kind.to_int
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|> Ezfio.set_determinants_bit_kind
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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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Ezfio.set_determinants_n_det 1
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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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begin
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let n_det = read_n_det () |> Det_number.to_int in
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Ezfio.set_determinants_n_det_qp_edit n_det
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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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Ezfio.set_determinants_n_states 1
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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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States_number.to_int n
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in
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(*
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let old_nstates, read_wf =
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Ezfio.get_determinants_n_states (),
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Ezfio.get_determinants_read_wf ()
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in
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if read_wf && old_nstates <> n_states then
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Printf.eprintf "Warning : n_states could not be changed because read_wf is true\n%!"
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else
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*)
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begin
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Ezfio.set_determinants_n_states n_states;
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let data =
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Array.make n_states 1.
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|> Array.to_list
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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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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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read_n_states ()
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|> States_number.to_int
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in
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let data =
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Array.map Positive_float.to_float data
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|> Array.to_list
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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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read_n_states ()
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|> States_number.to_int
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in
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if not (Ezfio.has_determinants_state_average_weight ()) then
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begin
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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|> Array.map Positive_float.of_float
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in
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write_state_average_weight data
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end;
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let result =
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Ezfio.get_determinants_state_average_weight ()
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|> Ezfio.flattened_ezfio
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|> Array.map Positive_float.of_float
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in
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if Array.length result = n_states then
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result
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else
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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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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begin
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let na = Ezfio.get_electrons_elec_alpha_num ()
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and nb = Ezfio.get_electrons_elec_beta_num ()
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in
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let s = 0.5 *. (Float.of_int (na - nb))
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in
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Ezfio.set_determinants_expected_s2 ( s *. (s +. 1.) )
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end
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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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begin
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let n_states =
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read_n_states ()
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|> States_number.to_int
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in
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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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|> Ezfio.set_determinants_psi_coef
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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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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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and c =
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Array.map Det_coef.to_float c
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|> Array.to_list
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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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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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let read_psi_det ~read_only () =
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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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|> Elec_alpha_number.of_int
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and n_beta = Ezfio.get_electrons_elec_beta_num ()
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|> Elec_beta_number.of_int
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in
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if not (Ezfio.has_determinants_psi_det ()) then
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begin
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let mo_num = MO_number.get_max () in
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let rec build_data accu = function
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| 0 -> accu
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| n -> build_data ((MO_number.of_int ~max:mo_num n)::accu) (n-1)
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in
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let det_a = build_data [] (Elec_alpha_number.to_int n_alpha)
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|> Bitlist.of_mo_number_list n_int
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and det_b = build_data [] (Elec_beta_number.to_int n_beta)
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|> Bitlist.of_mo_number_list n_int
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in
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let data = ( (Bitlist.to_int64_list det_a) @
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(Bitlist.to_int64_list det_b) )
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in
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; 1 |] ~data:data
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|> Ezfio.set_determinants_psi_det ;
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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 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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and data = Ezfio.flattened_ezfio psi_det_array
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in
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assert (n_int = dim.(0));
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assert (dim.(1) = 2);
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if read_only then
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assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())))
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else
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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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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.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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|> Array.concat
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|> Array.to_list
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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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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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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 =
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if full then false else n_det_qp_edit <> n_det
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in
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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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bit_kind = read_bit_kind () ;
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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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psi_coef = read_psi_coef ~read_only () ;
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psi_det = read_psi_det ~read_only () ;
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n_states = read_n_states () ;
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state_average_weight = read_state_average_weight () ;
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}
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with _ -> None
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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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bit_kind ;
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n_det ;
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n_det_qp_edit ;
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expected_s2 ;
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psi_coef ;
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psi_det ;
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n_states ;
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state_average_weight ;
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} =
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write_n_int n_int ;
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write_bit_kind bit_kind;
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write_n_det n_det;
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write_n_states n_states;
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write_expected_s2 expected_s2;
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if force || (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_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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let max =
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Ezfio.get_mo_basis_mo_num ()
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in
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let mo_num =
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MO_number.of_int ~max max
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in
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let det_text =
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let nstates =
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read_n_states ()
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|> States_number.to_int
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and ndet =
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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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let coefs_string i =
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Array.init nstates (fun j ->
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let ishift =
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j*ndet_qp_edit
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in
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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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|> Det_coef.to_float
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|> Float.to_string
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else
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"0."
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)
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|> Array.to_list |> String.concat "\t"
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in
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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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(coefs_string i)
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(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
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|> String_ext.split ~on:'\n'
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|> List.map (fun x -> " "^x)
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|> String.concat "\n"
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)
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)
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|> Array.to_list
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|> String.concat "\n"
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in
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Printf.sprintf "
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Force the selected wave function to be an eigenfunction of S^2.
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If true, input the expected value of S^2 ::
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expected_s2 = %s
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Number of determinants ::
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n_det = %s
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State average weights ::
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state_average_weight = (%s)
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Determinants ::
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%s
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"
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(b.expected_s2 |> Positive_float.to_string)
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(b.n_det |> Det_number.to_string)
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(b.state_average_weight |> Array.map Positive_float.to_string |> Array.to_list |> String.concat "\t")
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det_text
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|> Rst_string.of_string
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;;
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let to_string b =
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let mo_num = Ezfio.get_mo_basis_mo_num () in
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let mo_num = MO_number.of_int mo_num ~max:mo_num in
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Printf.sprintf "
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n_int = %s
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bit_kind = %s
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n_det = %s
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n_states = %s
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expected_s2 = %s
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state_average_weight = %s
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psi_coef = %s
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psi_det = %s
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"
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(b.n_int |> N_int_number.to_string)
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(b.bit_kind |> Bit_kind.to_string)
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(b.n_det |> Det_number.to_string)
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(b.n_states |> States_number.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
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(b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
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|> String.concat ", ")
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(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
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|> String.concat "\n\n")
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;;
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let of_rst r =
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let r = Rst_string.to_string r
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in
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(* Split into header and determinants data *)
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let idx =
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match String_ext.substr_index r ~pos:0 ~pattern:"\nDeterminants" with
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| Some x -> x
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| None -> assert false
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in
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let (header, dets) =
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(String.sub r 0 idx, String.sub r idx (String.length r - idx) )
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in
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(* Handle header *)
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let header = r
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|> String_ext.split ~on:'\n'
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|> List.filter (fun line ->
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if (line = "") then
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false
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else
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( (String.contains line '=') && (line.[0] = ' ') )
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)
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|> List.map (fun line ->
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"("^(
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String_ext.tr line ~target:'=' ~replacement:' '
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|> String.trim
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)^")" )
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|> String.concat ""
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in
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|
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(* Handle determinant coefs *)
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let dets = match ( dets
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|> String_ext.split ~on:'\n'
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|> List.map String.trim
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) with
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| _::lines -> lines
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| _ -> failwith "Error in determinants"
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in
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let psi_coef =
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let rec read_coefs accu = function
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| [] -> List.rev accu
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| ""::""::tail -> read_coefs accu tail
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| ""::c::tail ->
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let c =
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String_ext.split ~on:'\t' c
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|> List.map (fun x -> Det_coef.of_float (Float.of_string x))
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|> Array.of_list
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in
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read_coefs (c::accu) tail
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| _::tail -> read_coefs accu tail
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in
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let a =
|
|
let buffer =
|
|
read_coefs [] dets
|
|
in
|
|
let nstates =
|
|
List.hd buffer
|
|
|> Array.length
|
|
in
|
|
let extract_state i =
|
|
let i =
|
|
i-1
|
|
in
|
|
List.map (fun x -> Det_coef.to_string x.(i)) buffer
|
|
|> String.concat " "
|
|
in
|
|
let rec build_result = function
|
|
| 1 -> extract_state 1
|
|
| i -> (build_result (i-1))^" "^(extract_state i)
|
|
in
|
|
build_result nstates
|
|
in
|
|
"(psi_coef ("^a^"))"
|
|
in
|
|
|
|
(* Handle determinants *)
|
|
let psi_det =
|
|
let n_int = N_int_number.of_int @@ (MO_number.get_max () - 1) / 64 + 1 in
|
|
let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
|
|> Elec_alpha_number.of_int
|
|
and n_beta = Ezfio.get_electrons_elec_beta_num ()
|
|
|> Elec_beta_number.of_int
|
|
in
|
|
let rec read_dets accu = function
|
|
| [] -> List.rev accu
|
|
| ""::_::alpha::beta::tail ->
|
|
begin
|
|
let newdet =
|
|
(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
|
|
Bitlist.of_string ~zero:'-' ~one:'+' beta)
|
|
|> Determinant.of_bitlist_couple ~n_int ~alpha:n_alpha ~beta:n_beta
|
|
|> Determinant.sexp_of_t
|
|
|> Sexplib.Sexp.to_string
|
|
in
|
|
read_dets (newdet::accu) tail
|
|
end
|
|
| _::tail -> read_dets accu tail
|
|
in
|
|
let a =
|
|
read_dets [] dets
|
|
|> String.concat ""
|
|
in
|
|
"(psi_det ("^a^"))"
|
|
in
|
|
|
|
|
|
let bitkind =
|
|
Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
|
|
|> Bit_kind.to_int)
|
|
and n_int =
|
|
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
|
and n_states =
|
|
Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
|
|
and n_det_qp_edit =
|
|
Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
|
|
in
|
|
let s =
|
|
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
|
in
|
|
|
|
|
|
|
|
|
|
Generic_input_of_rst.evaluate_sexp t_of_sexp s
|
|
;;
|
|
|
|
let update_ndet n_det_new =
|
|
Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new);
|
|
let n_det_new =
|
|
Det_number.to_int n_det_new
|
|
in
|
|
let det =
|
|
match read () with
|
|
| Some x -> x
|
|
| None -> failwith "No determinants in file"
|
|
in
|
|
let n_det_old, n_states =
|
|
Det_number.to_int det.n_det,
|
|
States_number.to_int det.n_states
|
|
in
|
|
if n_det_new = n_det_old then
|
|
()
|
|
;
|
|
if n_det_new > n_det_new then
|
|
failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old
|
|
;
|
|
for j=0 to (n_states-1) do
|
|
let ishift_old, ishift_new =
|
|
j*n_det_old,
|
|
j*n_det_new
|
|
in
|
|
for i=0 to (n_det_new-1) do
|
|
det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old)
|
|
done
|
|
done
|
|
;
|
|
let new_det =
|
|
{ det with n_det = (Det_number.of_int n_det_new) }
|
|
in
|
|
write ~force:true new_det
|
|
;;
|
|
|
|
let extract_state istate =
|
|
Printf.printf "Extracting state %d\n" (States_number.to_int istate);
|
|
let det =
|
|
match read () with
|
|
| Some x -> x
|
|
| None -> failwith "No determinants in file"
|
|
in
|
|
let n_det, n_states =
|
|
Det_number.to_int det.n_det,
|
|
States_number.to_int det.n_states
|
|
in
|
|
if (States_number.to_int istate) > n_states then
|
|
failwith "State to extract should not be greater than n_states"
|
|
;
|
|
let j =
|
|
(States_number.to_int istate) - 1
|
|
in
|
|
begin
|
|
if (j>0) then
|
|
let ishift =
|
|
j*n_det
|
|
in
|
|
for i=0 to (n_det-1) do
|
|
det.psi_coef.(i) <- det.psi_coef.(i+ishift)
|
|
done
|
|
end;
|
|
let new_det =
|
|
{ det with n_states = (States_number.of_int 1) }
|
|
in
|
|
write ~force:true new_det
|
|
;;
|
|
|
|
let extract_states range =
|
|
Printf.printf "Extracting states %s\n" (Range.to_string range);
|
|
let det =
|
|
match read () with
|
|
| Some x -> x
|
|
| None -> failwith "No determinants in file"
|
|
in
|
|
let n_det, n_states =
|
|
Det_number.to_int det.n_det,
|
|
States_number.to_int det.n_states
|
|
in
|
|
Range.to_int_list range
|
|
|> List.iter (fun istate ->
|
|
if istate > n_states then
|
|
failwith "State to extract should not be greater than n_states")
|
|
;
|
|
let sorted_list =
|
|
Range.to_int_list range
|
|
|> List.sort compare
|
|
in
|
|
let state_shift = ref 0 in
|
|
List.iter (fun istate ->
|
|
let j =
|
|
istate - 1
|
|
in
|
|
begin
|
|
if (j>0) then
|
|
let ishift =
|
|
j*n_det
|
|
in
|
|
for i=0 to (n_det-1) do
|
|
det.psi_coef.(!state_shift+i) <-
|
|
det.psi_coef.(i+ishift)
|
|
done
|
|
; Printf.printf "OK\n%!" ;
|
|
end;
|
|
state_shift := !state_shift + n_det
|
|
) sorted_list
|
|
;
|
|
let new_det =
|
|
{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
|
|
in
|
|
write ~force:true new_det
|
|
;;
|
|
|
|
end
|
|
|
|
|