mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 16:34:50 +02:00
Corrected bug in qp_edit determinants
This commit is contained in:
parent
0e4b6c0b53
commit
5dd55ffab9
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@ -16,6 +16,7 @@ module Determinants_by_hand : sig
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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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val of_rst : Rst_string.t -> t option
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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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end = struct
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type t =
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type t =
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{ n_int : N_int_number.t;
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{ n_int : N_int_number.t;
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@ -157,58 +158,44 @@ end = struct
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let read_psi_det () =
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let read_psi_det () =
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let n_int =
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let n_int = read_n_int ()
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read_n_int ()
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and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
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and alpha =
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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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and beta =
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and n_beta = Ezfio.get_electrons_elec_beta_num ()
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Ezfio.get_electrons_elec_beta_num ()
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|> Elec_beta_number.of_int
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|> Elec_beta_number.of_int
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in
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in
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if not (Ezfio.has_determinants_psi_det ()) then
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if not (Ezfio.has_determinants_psi_det ()) then
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begin
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begin
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let mo_tot_num =
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let mo_tot_num = MO_number.get_max () in
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MO_number.get_max ()
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let rec build_data accu = function
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in
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| 0 -> accu
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let rec build_data accu = function
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| n -> build_data ((MO_number.of_int ~max:mo_tot_num n)::accu) (n-1)
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| 0 -> accu
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in
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| n -> build_data ((MO_number.of_int ~max:mo_tot_num n)::accu) (n-1)
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let det_a = build_data [] (Elec_alpha_number.to_int n_alpha)
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in
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|> Bitlist.of_mo_number_list n_int
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let det_a =
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and det_b = build_data [] (Elec_beta_number.to_int n_beta)
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build_data [] (Elec_alpha_number.to_int alpha)
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|> Bitlist.of_mo_number_list n_int
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|> Bitlist.of_mo_number_list n_int
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in
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and det_b =
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let data = ( (Bitlist.to_int64_list det_a) @
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build_data [] (Elec_beta_number.to_int beta)
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(Bitlist.to_int64_list det_b) )
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|> Bitlist.of_mo_number_list n_int
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in
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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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let data =
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|> Ezfio.set_determinants_psi_det ;
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( (Bitlist.to_int64_list det_a) @
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end ;
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(Bitlist.to_int64_list det_b) )
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let n_int = N_int_number.to_int n_int in
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in
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let psi_det_array = Ezfio.get_determinants_psi_det () 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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let dim = psi_det_array.Ezfio.dim
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|> Ezfio.set_determinants_psi_det ;
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and data = Ezfio.flattened_ezfio psi_det_array
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end ;
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in
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let n_int_i =
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assert (n_int = dim.(0));
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N_int_number.to_int n_int in
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assert (dim.(1) = 2);
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let psi_det_array =
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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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Ezfio.get_determinants_psi_det ()
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List.init dim.(2) ~f:(fun i ->
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in
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Array.sub ~pos:(2*n_int*i) ~len:(2*n_int) data)
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let dim =
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|> List.map ~f:(Determinant.of_int64_array
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psi_det_array.Ezfio.dim
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~n_int:(N_int_number.of_int n_int)
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and data =
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~alpha:n_alpha ~beta:n_beta )
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Ezfio.flattened_ezfio psi_det_array
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|> Array.of_list
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in
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assert (n_int_i = 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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let len =
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2 * n_int_i
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in
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Array.init dim.(2) ~f:(fun i ->
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Array.sub ~pos:(len * i) ~len data
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|> Determinant.of_int64_array ~n_int ~alpha ~beta
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)
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;;
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;;
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let write_psi_det ~n_int ~n_det d =
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let write_psi_det ~n_int ~n_det d =
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@ -286,9 +273,13 @@ end = struct
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|> String.concat_array ~sep:"\t"
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|> String.concat_array ~sep:"\t"
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in
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in
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Array.init ndet ~f:(fun i ->
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Array.init ndet ~f:(fun i ->
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String.concat [ " " ;
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Printf.sprintf " %s\n%s\n"
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(coefs_string i) ; "\n" ;
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(coefs_string i)
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(Determinant.to_string ~mo_tot_num b.psi_det.(i)) ; "\n" ]
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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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)
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|> String.concat_array ~sep:"\n"
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|> String.concat_array ~sep:"\n"
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in
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in
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@ -334,18 +325,18 @@ psi_det = %s
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;;
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;;
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let of_rst r =
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let of_rst r =
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let dets = Rst_string.to_string r
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let r = Rst_string.to_string r
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in
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in
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(* Split into header and determinants data *)
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(* Split into header and determinants data *)
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let idx = String.substr_index_exn dets ~pos:0 ~pattern:"\nDeterminants"
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let idx = String.substr_index_exn r ~pos:0 ~pattern:"\nDeterminants"
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in
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in
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let header =
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let (header, dets) =
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String.prefix dets idx
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(String.prefix r idx, String.suffix r ((String.length r)-idx) )
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in
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in
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(* Handle header *)
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(* Handle header *)
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let header = header
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let header = r
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|> String.split ~on:'\n'
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|> String.split ~on:'\n'
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|> List.filter ~f:(fun line ->
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|> List.filter ~f:(fun line ->
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if (line = "") then
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if (line = "") then
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@ -361,117 +352,91 @@ psi_det = %s
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|> String.concat
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|> String.concat
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in
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in
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(* Handle determinants and coefs *)
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(* Handle determinant coefs *)
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let dets_stream =
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let dets = match ( dets
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|> String.split ~on:'\n'
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let ipos, jmax =
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|> List.map ~f:(String.strip)
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ref idx, String.length dets
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) with
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in
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| _::lines -> lines
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let next_line =
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| _ -> failwith "Error in determinants"
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Stream.from (fun _ ->
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let rec loop line =
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let j =
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!ipos + 1
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in
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ipos := j;
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if (j < jmax) then
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match dets.[j] with
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| '\n' -> Some (String.of_char_list @@ List.rev line )
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| ' ' -> loop line
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| c -> loop (c :: line)
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else
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None
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in loop []
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)
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in
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ignore @@ Stream.next next_line; (* Determinants :: *)
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ignore @@ Stream.next next_line; (* *)
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Stream.from (fun _ ->
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try
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begin
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let result =
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let coefs =
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let line =
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Stream.next next_line
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in
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String.split ~on:'\t' line
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|> Array.of_list
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|> Array.map ~f:(fun x -> Det_coef.of_float @@ Float.of_string x)
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in
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Some (coefs,
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Stream.next next_line |> String.rev,
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Stream.next next_line |> String.rev )
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in
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ignore @@ Stream.next next_line;
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result
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end
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with
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| Stream.Failure -> None
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)
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in
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in
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let psi_coef, psi_det =
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let alpha =
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let psi_coef =
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Ezfio.get_electrons_elec_alpha_num ()
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let rec read_coefs accu = function
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|> Elec_alpha_number.of_int
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| [] -> List.rev accu
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and beta =
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| ""::""::tail -> read_coefs accu tail
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Ezfio.get_electrons_elec_beta_num ()
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| ""::c::tail ->
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|> Elec_beta_number.of_int
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let c =
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and n_int =
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String.split ~on:'\t' c
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N_int_number.get_max ()
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|> List.map ~f:(fun x -> Det_coef.of_float (Float.of_string x))
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|> N_int_number.of_int
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|> Array.of_list
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in
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in
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read_coefs (c::accu) tail
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let rec read coefs dets_bit = function
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| _::tail -> read_coefs accu tail
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| None -> (List.rev coefs), (List.rev dets_bit)
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| Some (c, alpha_str, beta_str) ->
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begin
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ignore @@ Stream.next dets_stream;
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let new_coefs =
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c :: coefs
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and new_dets =
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let newdet =
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(Bitlist.of_string_mp alpha_str, Bitlist.of_string_mp beta_str)
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|> Determinant.of_bitlist_couple ~n_int ~alpha ~beta
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in
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newdet :: dets_bit
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in
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read new_coefs new_dets (Stream.peek dets_stream)
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end
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in
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let coefs, dets_bit =
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read [] [] (Stream.peek dets_stream)
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in
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let nstates =
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List.hd_exn coefs |> Array.length
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in
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in
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let a =
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let a =
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let extract_state i =
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let buffer =
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let i =
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read_coefs [] dets
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i-1
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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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in
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List.map ~f:(fun x -> x.(i)) coefs
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read_dets (newdet::accu) tail
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in
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end
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let rec build_result accu = function
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| _::tail -> read_dets accu tail
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| 0 -> accu
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| i ->
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let new_accu =
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(extract_state i) :: accu
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in
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build_result new_accu (i-1)
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in
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build_result [] nstates
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in
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in
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let new_coefs =
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let dets =
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List.concat a |> Array.of_list
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List.map ~f:String.rev dets
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and new_dets =
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Array.of_list dets_bit
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in
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in
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new_coefs, new_dets
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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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in
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@ -481,16 +446,11 @@ psi_det = %s
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and n_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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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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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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[ header ; bitkind ; n_int ; "(psi_coef ())" ; "(psi_det ())"]
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String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
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|> String.concat
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in
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in
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let result =
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Generic_input_of_rst.evaluate_sexp t_of_sexp s
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Generic_input_of_rst.evaluate_sexp t_of_sexp s
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in
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match result with
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| Some x -> Some { x with psi_coef ; psi_det }
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| None -> None
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;;
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;;
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end
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end
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