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qp2/ocaml/Gto.mli

21 lines
485 B
OCaml

exception GTO_Read_Failure of string
exception End_Of_Basis
type fmt =
| Gamess
| Gaussian
type t =
{ sym : Angmom.t ;
lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list;
} [@@deriving sexp]
(** Create from a list of GaussianPrimitive.t * Qptypes.AO_coef.t *)
val of_prim_coef_list :
(GaussianPrimitive.t * Qptypes.AO_coef.t) list -> t
(** Read from a file *)
val read_one : in_channel -> t
(** Convert to string for printing *)
val to_string : ?fmt:fmt -> t -> string