QCaml/simulation/lib/simulation.mli

(* 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