quantum_package/ocaml/Atom.mli

exception AtomError of string

type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; } 

val t_of_sexp : Sexplib.Sexp.t -> t
val sexp_of_t : t -> Sexplib.Sexp.t

val of_string : units:Units.units -> string -> t
val to_string : units:Units.units -> t -> string
val to_xyz    : t -> string
Added lots of mli files for better error messages 2014-10-26 17:29:11 +01:00			`exception AtomError of string`

			`type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; }`

			`val t_of_sexp : Sexplib.Sexp.t -> t`
			`val sexp_of_t : t -> Sexplib.Sexp.t`

Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00			`val of_string : units:Units.units -> string -> t`
			`val to_string : units:Units.units -> t -> string`
Auto-generation of libint required files 2016-03-22 13:28:03 +01:00			`val to_xyz : t -> string`