mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 22:53:41 +01:00
24 lines
588 B
OCaml
24 lines
588 B
OCaml
|
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
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|