mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
263 lines
8.1 KiB
OCaml
263 lines
8.1 KiB
OCaml
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open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Determinants : sig
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type t
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val read : unit -> t
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val to_string : t -> string
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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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mo_label : Non_empty_string.t;
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n_det : Det_number.t;
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n_states : States_number.t;
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n_states_diag : States_number.t;
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n_det_max_jacobi : Det_number.t;
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threshold_generators : Positive_float.t;
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threshold_selectors : Positive_float.t;
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read_wf : bool;
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expected_s2 : Positive_float.t;
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s2_eig : bool;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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}
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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_tot_num ()
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|> Bitlist.n_int_of_mo_tot_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 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 read_mo_label () =
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if (not (Ezfio.has_determinants_mo_label ())) then
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Ezfio.get_mo_basis_mo_label ()
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|> Ezfio.set_determinants_mo_label
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;
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Ezfio.get_determinants_mo_label ()
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|> Non_empty_string.of_string
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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_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 read_n_states_diag () =
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if not (Ezfio.has_determinants_n_states_diag ()) then
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read_n_states ()
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|> States_number.to_int
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|> Ezfio.set_determinants_n_states_diag
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;
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Ezfio.get_determinants_n_states_diag ()
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|> States_number.of_int
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;;
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let read_n_det_max_jacobi () =
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if not (Ezfio.has_determinants_n_det_max_jacobi ()) then
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get_default "n_det_max_jacobi"
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|> Int.of_string
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|> Ezfio.set_determinants_n_det_max_jacobi
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;
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Ezfio.get_determinants_n_det_max_jacobi ()
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|> Det_number.of_int
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;;
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let read_threshold_generators () =
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if not (Ezfio.has_determinants_threshold_generators ()) then
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get_default "threshold_generators"
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|> Float.of_string
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|> Ezfio.set_determinants_threshold_generators
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;
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Ezfio.get_determinants_threshold_generators ()
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|> Positive_float.of_float
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;;
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let read_threshold_selectors () =
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if not (Ezfio.has_determinants_threshold_selectors ()) then
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get_default "threshold_selectors"
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|> Float.of_string
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|> Ezfio.set_determinants_threshold_selectors
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;
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Ezfio.get_determinants_threshold_selectors ()
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|> Positive_float.of_float
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;;
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let read_read_wf () =
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if not (Ezfio.has_determinants_read_wf ()) then
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get_default "read_wf"
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|> Bool.of_string
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|> Ezfio.set_determinants_read_wf
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;
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Ezfio.get_determinants_read_wf ()
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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 read_s2_eig () =
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if not (Ezfio.has_determinants_s2_eig ()) then
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get_default "s2_eig"
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|> Bool.of_string
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|> Ezfio.set_determinants_s2_eig
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;
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Ezfio.get_determinants_s2_eig ()
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;;
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let read_psi_coef () =
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if not (Ezfio.has_determinants_psi_coef ()) then
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| 1 |] ~data:[1.]
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|> Ezfio.set_determinants_psi_coef
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;
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(Ezfio.get_determinants_psi_coef ()).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.map ~f:Det_coef.of_float
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;;
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let read_psi_det () =
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let n_int = read_n_int () in
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if not (Ezfio.has_determinants_psi_det ()) then
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begin
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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 n)::accu) (n-1)
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in
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let det_a = build_data [] (Ezfio.get_electrons_elec_alpha_num ())
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|> Bitlist.of_mo_number_list n_int
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and det_b = build_data [] (Ezfio.get_electrons_elec_beta_num ())
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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 rec transform accu1 accu2 n_rest = function
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let accu1 = List.rev accu1
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|> Array.of_list
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|> Determinant.of_int64_array
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in
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List.rev (accu1::accu2) |> Array.of_list
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| i::rest ->
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if (n_rest > 0) then
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transform (i::accu1) accu2 (n_rest-1) rest
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else
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let accu1 = List.rev accu1
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|> Array.of_list
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|> Determinant.of_int64_array
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in
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transform [] (accu1::accu2) (2*n_int) rest
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in
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(Ezfio.get_determinants_psi_det ()).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.to_list
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|> transform [] [] (2*n_int)
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;;
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let read () =
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{ n_int = read_n_int () ;
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bit_kind = read_bit_kind () ;
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mo_label = read_mo_label () ;
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n_det = read_n_det () ;
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n_states = read_n_states () ;
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n_states_diag = read_n_states_diag () ;
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n_det_max_jacobi = read_n_det_max_jacobi () ;
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threshold_generators = read_threshold_generators () ;
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threshold_selectors = read_threshold_selectors () ;
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read_wf = read_read_wf () ;
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expected_s2 = read_expected_s2 () ;
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s2_eig = read_s2_eig () ;
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psi_coef = read_psi_coef () ;
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psi_det = read_psi_det () ;
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}
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;;
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let to_string b =
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Printf.sprintf "
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n_int = %s
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bit_kind = %s
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mo_label = \"%s\"
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n_det = %s
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n_states = %s
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n_states_diag = %s
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n_det_max_jacobi = %s
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threshold_generators = %s
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threshold_selectors = %s
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read_wf = %s
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expected_s2 = %s
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s2_eig = %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.mo_label |> Non_empty_string.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.n_states_diag |> States_number.to_string)
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(b.n_det_max_jacobi |> Det_number.to_string)
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(b.threshold_generators |> Positive_float.to_string)
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(b.threshold_selectors |> Positive_float.to_string)
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(b.read_wf |> Bool.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.s2_eig |> Bool.to_string)
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(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
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|> String.concat ~sep:", ")
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(b.psi_det |> Array.map ~f:(fun x -> Determinant.to_int64_array x
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|> Array.map ~f:(fun x->
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print_endline (Int64.to_string x) ;
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Int64.to_string x )|> Array.to_list |>
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String.concat ~sep:", ") |> Array.to_list
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|> String.concat ~sep:" | ")
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;
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;;
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end
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