mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
21 lines
487 B
OCaml
21 lines
487 B
OCaml
|
exception GTO_Read_Failure of string
|
||
|
|
exception End_Of_Basis
|
||
|
|
type fmt =
|
||
|
|
| Gamess
|
||
|
|
| Gaussian
|
||
|
|
|
||
|
|
type t =
|
||
|
|
{ sym : Symmetry.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
|