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QCaml/CI/Spindeterminant_space.mli

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2019-02-20 18:15:15 +01:00
type t =
{
elec_num : int ; (** Number of electrons *)
mo_basis : MOBasis.t ; (** MO basis on which the space is built *)
mo_class : MOClass.t ; (** CI Classes of the MOs *)
spindets : Spindeterminant.t array ; (** Spin-determinants belonging to the space *)
}
val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> int -> t
(** Create a space of all possible ways to put [n_elec] electrons in the [Active] MOs.
All other MOs are untouched.
*)
(** {2 Printing} *)
val pp_spindet_space : Format.formatter -> t -> unit