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https://github.com/LCPQ/quantum_package
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Determinants check the nb of alpha and beta electrons
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@ -6,11 +6,6 @@ type t = int64 array with sexp
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let to_int64_array (x:t) = (x:int64 array)
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;;
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let of_int64_array n_int x =
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assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
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x
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;;
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let to_alpha_beta x =
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let x = to_int64_array x in
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let n_int = (Array.length x)/2 in
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@ -29,11 +24,20 @@ let to_bitlist_couple x =
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in (xa,xb)
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;;
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let of_bitlist_couple (xa,xb) =
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let of_int64_array ~n_int ~alpha ~beta x =
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assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
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let (a,b) = to_bitlist_couple x in
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assert (Bitlist.popcnt a = Elec_alpha_number.to_int alpha);
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assert (Bitlist.popcnt b = Elec_beta_number.to_int beta );
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x
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;;
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let of_bitlist_couple ~alpha ~beta (xa,xb) =
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let ba = Bitlist.to_int64_list xa in
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let bb = Bitlist.to_int64_list xb in
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let n_int = Bitlist.n_int_of_mo_tot_num (List.length ba) in
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of_int64_array n_int (Array.of_list (ba@bb))
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let n_int = Bitlist.n_int_of_mo_tot_num (List.length xa) in
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of_int64_array ~n_int:n_int ~alpha:alpha ~beta:beta (Array.of_list (ba@bb))
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;;
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let bitlist_to_string ~mo_tot_num x =
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@ -10,8 +10,12 @@ type t = int64 array with sexp
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(** Transform to an int64 array *)
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val to_int64_array : t -> int64 array
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(** Create from an int64 array *)
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val of_int64_array : Qptypes.N_int_number.t -> int64 array -> t
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(** Create from an int64 array, checking the number of alpha
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* and beta electrons *)
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val of_int64_array : n_int:Qptypes.N_int_number.t ->
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alpha:Qptypes.Elec_alpha_number.t ->
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beta:Qptypes.Elec_beta_number.t ->
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int64 array -> t
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(** Split into an alpha-only and a beta-only determinant *)
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val to_alpha_beta : t -> (int64 array)*(int64 array)
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@ -20,7 +24,9 @@ val to_alpha_beta : t -> (int64 array)*(int64 array)
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val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
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(** Create from a bit list *)
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val of_bitlist_couple : Bitlist.t * Bitlist.t -> t
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val of_bitlist_couple : alpha:Qptypes.Elec_alpha_number.t ->
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beta:Qptypes.Elec_beta_number.t ->
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Bitlist.t * Bitlist.t -> t
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(** String representation *)
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val to_string : mo_tot_num:Qptypes.MO_number.t -> t -> string
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@ -246,11 +246,17 @@ end = struct
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|> List.map ~f:Det_coef.to_float
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in
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_det |] ~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 () in
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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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@ -258,9 +264,9 @@ end = struct
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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 [] (Ezfio.get_electrons_elec_alpha_num ())
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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 [] (Ezfio.get_electrons_elec_beta_num ())
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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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@ -280,7 +286,8 @@ end = struct
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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_number.of_int n_int))
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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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@ -500,6 +507,11 @@ psi_det = %s
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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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| ""::c::alpha::beta::tail ->
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@ -507,7 +519,8 @@ psi_det = %s
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let alpha = String.rev alpha |> Bitlist.of_string ~zero:'-' ~one:'+'
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and beta = String.rev beta |> Bitlist.of_string ~zero:'-' ~one:'+'
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in
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let newdet = Determinant.of_bitlist_couple (alpha,beta)
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let newdet = Determinant.of_bitlist_couple
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~alpha:n_alpha ~beta:n_beta (alpha,beta)
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|> Determinant.sexp_of_t |> Sexplib.Sexp.to_string
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in
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read_dets (newdet::accu) tail
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@ -525,8 +538,6 @@ psi_det = %s
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and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) in
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let s = String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
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in
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("("^s^")")
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|> print_endline ;
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Sexp.of_string ("("^s^")")
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|> t_of_sexp
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;;
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@ -4,7 +4,10 @@ let test_module () =
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let mo_tot_num = MO_number.of_int 10 in
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let det =
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[| 15L ; 7L |]
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|> Determinant.of_int64_array (N_int_number.of_int 1)
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|> Determinant.of_int64_array
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~n_int:(N_int_number.of_int 1)
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~alpha:(Elec_alpha_number.of_int 4)
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~beta:(Elec_beta_number.of_int 3)
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in
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Printf.printf "%s\n" (Determinant.to_string (~mo_tot_num:mo_tot_num) det)
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;;
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