mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
447 lines
12 KiB
OCaml
447 lines
12 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.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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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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} with sexp
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val read : unit -> t
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val read_maybe : unit -> t option
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val write : 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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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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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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} with sexp
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;;
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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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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 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 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 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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States_number.to_int n
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|> Ezfio.set_determinants_n_states
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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 () =
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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 ~f:(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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Ezfio.get_determinants_psi_coef ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:Det_coef.of_float
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;;
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let write_psi_coef ~n_det c =
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let n_det = Det_number.to_int n_det
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and c = Array.to_list c
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|> List.map ~f:Det_coef.to_float
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and n_states =
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read_n_states () |> States_number.to_int
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in
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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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;;
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let read_psi_det () =
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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_tot_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_tot_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 = Ezfio.get_determinants_psi_det () 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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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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List.init dim.(2) ~f:(fun i ->
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Array.sub ~pos:(2*n_int*i) ~len:(2*n_int) data)
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|> List.map ~f:(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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|> Array.of_list
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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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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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;;
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let read () =
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if (Ezfio.has_mo_basis_mo_tot_num ()) then
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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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expected_s2 = read_expected_s2 () ;
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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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else
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failwith "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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;;
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let write { n_int ;
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bit_kind ;
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n_det ;
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expected_s2 ;
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psi_coef ;
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psi_det ;
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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_expected_s2 expected_s2;
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write_psi_coef ~n_det:n_det psi_coef ;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
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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_tot_num ()
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in
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let mo_tot_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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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
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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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|> String.concat_array ~sep:"\t"
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in
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Array.init ndet ~f:(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_tot_num:mo_tot_num b.psi_det.(i)
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|> String.split ~on:'\n'
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|> List.map ~f:(fun x -> " "^x)
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|> String.concat ~sep:"\n"
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)
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)
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|> String.concat_array ~sep:"\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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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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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_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
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let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_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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expected_s2 = %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.expected_s2 |> Positive_float.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.to_list |> List.map ~f:(Determinant.to_string
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~mo_tot_num:mo_tot_num) |> String.concat ~sep:"\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 = String.substr_index_exn r ~pos:0 ~pattern:"\nDeterminants"
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in
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let (header, dets) =
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(String.prefix r idx, String.suffix r ((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.split ~on:'\n'
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|> List.filter ~f:(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 ~f:(fun line ->
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"("^(
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String.tr line ~target:'=' ~replacement:' '
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|> String.strip
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)^")" )
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|> String.concat
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in
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(* Handle determinant coefs *)
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let dets = match ( dets
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|> String.split ~on:'\n'
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|> List.map ~f:(String.strip)
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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.split ~on:'\t' c
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|> List.map ~f:(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 =
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let buffer =
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read_coefs [] dets
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in
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let nstates =
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List.hd_exn buffer
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|> Array.length
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in
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let extract_state i =
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let i =
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i-1
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in
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List.map ~f:(fun x -> Det_coef.to_string x.(i)) buffer
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|> String.concat ~sep:" "
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in
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let rec build_result = function
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| 1 -> extract_state 1
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| i -> (build_result (i-1))^" "^(extract_state i)
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in
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build_result nstates
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in
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"(psi_coef ("^a^"))"
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in
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(* Handle determinants *)
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let psi_det =
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let 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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let rec read_dets accu = function
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| [] -> List.rev accu
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| ""::_::alpha::beta::tail ->
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begin
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let newdet =
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(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
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Bitlist.of_string ~zero:'-' ~one:'+' beta)
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|> Determinant.of_bitlist_couple ~alpha:n_alpha ~beta:n_beta
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|> Determinant.sexp_of_t
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|> Sexplib.Sexp.to_string
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in
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read_dets (newdet::accu) tail
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end
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| _::tail -> read_dets accu tail
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in
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let dets =
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List.map ~f:String.rev dets
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in
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let sze =
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List.fold ~init:0 ~f:(fun accu x -> accu + (String.length x)) dets
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in
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let control =
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Gc.get ()
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in
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Gc.tune ~minor_heap_size:(sze) ~space_overhead:(sze/10)
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~max_overhead:100000 ~major_heap_increment:(sze/10) ();
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let a =
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read_dets [] dets
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|> String.concat
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in
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Gc.set control;
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"(psi_det ("^a^"))"
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in
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let bitkind =
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Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
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|> Bit_kind.to_int)
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and n_int =
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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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in
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let s =
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String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
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in
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Generic_input_of_rst.evaluate_sexp t_of_sexp s
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;;
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end
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