QCaml/SCF/Guess.mli

14 lines
260 B
OCaml

(** Guess for Hartree-Fock calculations. *)
type guess =
| Hcore of Lacaml.D.Mat.t
| Huckel of Lacaml.D.Mat.t
type t = guess
val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t
val test_case : AOBasis.t -> unit Alcotest.test_case list