mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
79 lines
1.8 KiB
OCaml
79 lines
1.8 KiB
OCaml
open Qptypes;;
|
|
open Qputils;;
|
|
open Core.Std;;
|
|
|
|
module Electrons : sig
|
|
type t =
|
|
{ elec_alpha_num : Elec_alpha_number.t;
|
|
elec_beta_num : Elec_beta_number.t;
|
|
elec_num : Elec_number.t;
|
|
} with sexp
|
|
;;
|
|
val read : unit -> t
|
|
val to_string : t -> string
|
|
val to_rst : t -> Rst_string.t
|
|
end = struct
|
|
type t =
|
|
{ elec_alpha_num : Elec_alpha_number.t;
|
|
elec_beta_num : Elec_beta_number.t;
|
|
elec_num : Elec_number.t;
|
|
} with sexp
|
|
;;
|
|
|
|
let get_default = Qpackage.get_ezfio_default "electrons";;
|
|
|
|
let read_elec_alpha_num() =
|
|
Ezfio.get_electrons_elec_alpha_num ()
|
|
|> Elec_alpha_number.of_int
|
|
;;
|
|
|
|
let read_elec_beta_num() =
|
|
Ezfio.get_electrons_elec_beta_num ()
|
|
|> Elec_beta_number.of_int
|
|
;;
|
|
|
|
let read_elec_num () =
|
|
let na = Ezfio.get_electrons_elec_alpha_num ()
|
|
and nb = Ezfio.get_electrons_elec_beta_num ()
|
|
in assert (na >= nb);
|
|
Elec_number.of_int (na + nb)
|
|
;;
|
|
|
|
|
|
let read () =
|
|
{ elec_alpha_num = read_elec_alpha_num ();
|
|
elec_beta_num = read_elec_beta_num ();
|
|
elec_num = read_elec_num ();
|
|
}
|
|
;;
|
|
|
|
let to_rst b =
|
|
Printf.sprintf "
|
|
Spin multiplicity is %s.
|
|
|
|
Number of alpha and beta electrons ::
|
|
|
|
elec_alpha_num = %s
|
|
elec_beta_num = %s
|
|
|
|
"
|
|
(Multiplicity.of_alpha_beta b.elec_alpha_num b.elec_beta_num
|
|
|> Multiplicity.to_string)
|
|
(Elec_alpha_number.to_string b.elec_alpha_num)
|
|
(Elec_beta_number.to_string b.elec_beta_num)
|
|
|> Rst_string.of_string
|
|
;;
|
|
|
|
let to_string b =
|
|
Printf.sprintf "elec_alpha_num = %s
|
|
elec_beta_num = %s
|
|
elec_num = %s
|
|
"
|
|
(Elec_alpha_number.to_string b.elec_alpha_num)
|
|
(Elec_beta_number.to_string b.elec_beta_num)
|
|
(Elec_number.to_string b.elec_num)
|
|
;;
|
|
end
|
|
|
|
|