mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
77 lines
1.7 KiB
OCaml
77 lines
1.7 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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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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elec_num : Elec_number.t;
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} with sexp
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;;
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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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{ elec_alpha_num : Elec_alpha_number.t;
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elec_beta_num : Elec_beta_number.t;
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elec_num : Elec_number.t;
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} with 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 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 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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{ elec_alpha_num = read_elec_alpha_num ();
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elec_beta_num = read_elec_beta_num ();
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elec_num = read_elec_num ();
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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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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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;;
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let debug 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 b.elec_num)
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;;
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end
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