QCaml/simulation/lib/simulation.mli

(** Contains the state of the simulation. *)

open Common
open Particles
open Operators

type t


(** Access *)

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) *)


(** Creation *)

val make : ?multiplicity:int -> ?charge:int ->
  ?operators:Operator.t list-> nuclei:Nuclei.t ->
  Ao.Basis.t -> t
(** Defaults:
  * - multiplicity : ~1~
  * - charge : ~0~
  * - operators : ~[]~
  *)


(** Printers *)

val pp : Format.formatter -> t -> unit