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QCaml/CI/Determinant_space.mli

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(**
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. *)
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val size : t -> int
(** Size of the determinant space *)
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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