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qp2/ocaml/Long_basis.mli

21 lines
642 B
OCaml

open Qptypes;;
(** A long basis is a basis set where
* all the P orbitals are converted to x, y, z
* all the D orbitals are converted to xx, xy, xz, yy, yx
* etc
*)
type t = (Angmom.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp]
(** Transform a basis to a long basis *)
val of_basis :
(Gto.t * Nucl_number.t) list -> (Angmom.Xyz.t * Gto.t * Nucl_number.t) list
(** Transform a long basis to a basis *)
val to_basis :
(Angmom.Xyz.t * Gto.t * Nucl_number.t) list -> (Gto.t * Nucl_number.t) list
(** Convert the basis into its string representation *)
val to_string :
(Angmom.Xyz.t * Gto.t * Nucl_number.t) list -> string