mirror of https://gitlab.com/scemama/QCaml.git
39 lines
973 B
OCaml
39 lines
973 B
OCaml
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 basis : t -> Basis.t
|
|
(** Basis set used to build the AOs *)
|
|
|
|
val ao_basis : t -> AOBasis.t
|
|
(** Atomic basis set *)
|
|
|
|
val nuclear_repulsion : t -> float
|
|
(** Nuclear repulsion energy *)
|
|
|
|
val f12 : t -> F12factor.t option
|
|
(** f12 correlation factor *)
|
|
|
|
val range_separation : t -> float option
|
|
(** Range-separation parameter of the electron repulsion integrals potential *)
|
|
|
|
(** {1 Creation} *)
|
|
|
|
val make :
|
|
?cartesian:bool ->
|
|
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
|
|
?range_separation:float -> nuclei:Nuclei.t -> Basis.t -> t
|
|
|
|
val of_filenames :
|
|
?cartesian:bool ->
|
|
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
|
|
?range_separation: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t
|
|
|