mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
104 lines
2.3 KiB
OCaml
104 lines
2.3 KiB
OCaml
open Qptypes
|
|
open Qputils
|
|
open Sexplib.Std
|
|
|
|
module Electrons : sig
|
|
type t =
|
|
{ elec_alpha_num : Elec_alpha_number.t;
|
|
elec_beta_num : Elec_beta_number.t;
|
|
} [@@deriving sexp]
|
|
;;
|
|
val read : unit -> t option
|
|
val write : t -> unit
|
|
val read_elec_num : unit -> Elec_number.t
|
|
val to_string : t -> string
|
|
val to_rst : t -> Rst_string.t
|
|
val of_rst : Rst_string.t -> t option
|
|
end = struct
|
|
type t =
|
|
{ elec_alpha_num : Elec_alpha_number.t;
|
|
elec_beta_num : Elec_beta_number.t;
|
|
} [@@deriving 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 write_elec_alpha_num n =
|
|
Elec_alpha_number.to_int n
|
|
|> Ezfio.set_electrons_elec_alpha_num
|
|
;;
|
|
|
|
|
|
let read_elec_beta_num() =
|
|
Ezfio.get_electrons_elec_beta_num ()
|
|
|> Elec_beta_number.of_int
|
|
;;
|
|
|
|
let write_elec_beta_num n =
|
|
Elec_beta_number.to_int n
|
|
|> Ezfio.set_electrons_elec_beta_num
|
|
;;
|
|
|
|
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 () =
|
|
if (Ezfio.has_electrons_elec_alpha_num ()) then
|
|
Some
|
|
{ elec_alpha_num = read_elec_alpha_num ();
|
|
elec_beta_num = read_elec_beta_num ();
|
|
}
|
|
else
|
|
None
|
|
;;
|
|
|
|
let write { elec_alpha_num ; elec_beta_num } =
|
|
write_elec_alpha_num elec_alpha_num;
|
|
write_elec_beta_num elec_beta_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 (read_elec_num ()))
|
|
;;
|
|
|
|
include Generic_input_of_rst;;
|
|
let of_rst = of_rst t_of_sexp;;
|
|
|
|
end
|
|
|
|
|