mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 08:13:40 +02:00
35 lines
862 B
OCaml
35 lines
862 B
OCaml
(** Data structure for the molecular geometry, represented as an array
|
|
of tuples ({!Element.t}, {!Coordinate.t}).
|
|
*)
|
|
|
|
type t = (Element.t * Bohr.t) array
|
|
|
|
|
|
val of_xyz_file : string -> t
|
|
(** Create from a file, in [xyz] format. *)
|
|
|
|
val of_zmt_string : string -> t
|
|
(** Create from a string, in z-matrix format. *)
|
|
|
|
val of_zmt_file : string -> t
|
|
(** Create from a file, in z-matrix format. *)
|
|
|
|
val to_string : t -> string
|
|
(** Transform to a string, for printing. *)
|
|
|
|
val of_filename : string -> t
|
|
(** Detects the type of file ([xyz], z-matrix) and reads the file. *)
|
|
|
|
|
|
val repulsion : t -> float
|
|
(** Nuclear repulsion energy, in atomic units. *)
|
|
|
|
val charge : t -> Charge.t
|
|
(** Sum of the charges of the nuclei. *)
|
|
|
|
val small_core : t -> int
|
|
(** Number of core electrons in the small core model. *)
|
|
|
|
val to_xyz_string : t -> string
|
|
val to_t2_string : t -> string
|