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quantum_package/ocaml/Gto.mli

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OCaml
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exception GTO_Read_Failure of string
exception End_Of_Basis
type fmt =
| Gamess
| Gaussian
type t =
{ sym : Symmetry.t ;
lc : (Primitive.t * Qptypes.AO_coef.t) list;
} with sexp
(** Create from a list of Primitive.t * Qptypes.AO_coef.t *)
val of_prim_coef_list :
(Primitive.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