QCaml/particles/lib/nuclei.mli

(** Type *)

open Common

type t = (Element.t * Coordinate.t) array

(** Conversion *)


val of_xyz_string : string -> t
(** Create from a string, in xyz format *)

val to_xyz_string  : t -> string
(** Transform into a string, in xyz format *)

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 *)


(** Query *)

val formula    : t -> string
(** Returns the chemical formula *)

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 large_core : t -> int
(** Number of core electrons in the large core model | *)


(** Read *)

val of_trexio : Trexio.trexio_file -> t
(** Read from a file in TREXIO format *)

(** Write *)

val to_trexio : Trexio.trexio_file -> t -> unit
(** Write to a file in TREXIO format *)


(** Printers *)

val pp : Format.formatter -> t -> unit