mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-09 07:33:40 +01:00
32 lines
687 B
OCaml
32 lines
687 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 *)
|
|
|
|
(** {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 -> nuclei:string ->
|
|
?aux_basis_filenames:string list -> string -> t
|
|
|