mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-19 12:32:21 +01:00
33 lines
884 B
OCaml
33 lines
884 B
OCaml
(**
|
|
The determinant space in which we solve the Schrodinger equation.
|
|
*)
|
|
|
|
type t
|
|
|
|
(** {1 Accessors} *)
|
|
|
|
val n_alfa : t -> int
|
|
(** Number of {% $\alpha$ %} electrons in the {% $\alpha$ %} MOs. *)
|
|
|
|
val n_beta : t -> int
|
|
(** Number of {% $\beta$ %} electrons in the {% $\beta$ %} MOs. *)
|
|
|
|
val mo_class : t -> MOClass.t
|
|
(** The MO classes used to generate the space. *)
|
|
|
|
val mo_basis : t -> MOBasis.t
|
|
(** The MO basis on which the determinants are expanded. *)
|
|
|
|
val determinants : t -> Determinant.t array
|
|
(** All the determinants belonging to the space. *)
|
|
|
|
val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> t
|
|
(** Creates a space of all possible ways to put [n_alfa] electrons in the {% $\alpha$ %}
|
|
[Active] MOs and [n_beta] electrons in the {% $\beta$ %} [Active] MOs.
|
|
All other MOs are untouched.
|
|
*)
|
|
|
|
(** {2 Printing} *)
|
|
|
|
val pp_det_space : Format.formatter -> t -> unit
|