mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
104 lines
2.3 KiB
OCaml
104 lines
2.3 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core;;
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module Electrons : sig
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type t =
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{ elec_alpha_num : Elec_alpha_number.t;
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elec_beta_num : Elec_beta_number.t;
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} [@@deriving sexp]
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;;
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val read : unit -> t option
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val write : t -> unit
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val read_elec_num : unit -> Elec_number.t
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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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end = struct
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type t =
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{ elec_alpha_num : Elec_alpha_number.t;
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elec_beta_num : Elec_beta_number.t;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "electrons";;
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let read_elec_alpha_num() =
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Ezfio.get_electrons_elec_alpha_num ()
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|> Elec_alpha_number.of_int
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;;
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let write_elec_alpha_num n =
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Elec_alpha_number.to_int n
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|> Ezfio.set_electrons_elec_alpha_num
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;;
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let read_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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;;
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let write_elec_beta_num n =
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Elec_beta_number.to_int n
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|> Ezfio.set_electrons_elec_beta_num
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;;
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let read_elec_num () =
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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 assert (na >= nb);
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Elec_number.of_int (na + nb)
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;;
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let read () =
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if (Ezfio.has_electrons_elec_alpha_num ()) then
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Some
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{ elec_alpha_num = read_elec_alpha_num ();
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elec_beta_num = read_elec_beta_num ();
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}
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else
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None
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;;
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let write { elec_alpha_num ; elec_beta_num } =
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write_elec_alpha_num elec_alpha_num;
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write_elec_beta_num elec_beta_num;
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;;
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let to_rst b =
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Printf.sprintf "
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Spin multiplicity is %s.
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Number of alpha and beta electrons ::
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elec_alpha_num = %s
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elec_beta_num = %s
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"
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(Multiplicity.of_alpha_beta b.elec_alpha_num b.elec_beta_num
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|> Multiplicity.to_string)
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(Elec_alpha_number.to_string b.elec_alpha_num)
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(Elec_beta_number.to_string b.elec_beta_num)
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|> Rst_string.of_string
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;;
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let to_string b =
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Printf.sprintf "elec_alpha_num = %s
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elec_beta_num = %s
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elec_num = %s
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"
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(Elec_alpha_number.to_string b.elec_alpha_num)
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(Elec_beta_number.to_string b.elec_beta_num)
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(Elec_number.to_string (read_elec_num ()))
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end
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