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QCaml/Simulation.mli

46 lines
940 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 ->
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