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QCaml/SCF/Guess.mli
2018-05-31 16:46:45 +02:00

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193 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 : guess:[ `Hcore | `Huckel ] -> Simulation.t -> t