mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 22:53:41 +01:00
33 lines
678 B
OCaml
33 lines
678 B
OCaml
(* Contains the state of a simulation *)
|
|
|
|
open Common
|
|
open Particles
|
|
open Operators
|
|
|
|
type t
|
|
|
|
val nuclei : t -> Nuclei.t
|
|
(** Nuclear coordinates used in the smiulation *)
|
|
|
|
val charge : t -> Charge.t
|
|
(** Total charge (electrons + nuclei) *)
|
|
|
|
val electrons : t -> Electrons.t
|
|
(** Electrons used in the simulation *)
|
|
|
|
val ao_basis : t -> Ao.Basis.t
|
|
(** Atomic basis set *)
|
|
|
|
val nuclear_repulsion : t -> float
|
|
(** Nuclear repulsion energy *)
|
|
|
|
val operators : t -> Operator.t list
|
|
(** List of extra operators (range-separation, f12, etc) *)
|
|
|
|
(** {1 Creation} *)
|
|
|
|
val make : ?multiplicity:int -> ?charge:int ->
|
|
?operators:Operator.t list-> nuclei:Nuclei.t ->
|
|
Ao.Basis.t -> t
|
|
|