mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-23 04:43:32 +01:00
19 lines
402 B
OCaml
19 lines
402 B
OCaml
open Lacaml.D
|
|
|
|
(** Guess for Hartree-Fock calculations. *)
|
|
|
|
type guess =
|
|
| Hcore of Mat.t (* Core Hamiltonian Matrix *)
|
|
| Huckel of Mat.t (* Huckel Hamiltonian Matrix *)
|
|
| Matrix of Mat.t (* Guess Eigenvectors *)
|
|
|
|
type t = guess
|
|
|
|
|
|
val make : ?nocc:int -> guess:[ `Hcore | `Huckel | `Matrix of Mat.t ] -> AOBasis.t -> t
|
|
|
|
|
|
(** {2 Tests} *)
|
|
|
|
val test_case : AOBasis.t -> unit Alcotest.test_case list
|