mirror of https://gitlab.com/scemama/QCaml.git
59 lines
1.8 KiB
OCaml
59 lines
1.8 KiB
OCaml
(** CI Classes of MOs : active, inactive, etc *)
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type mo_class =
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| Core of int (* Always doubly occupied *)
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| Inactive of int (* With 0,1 or 2 holes *)
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Deleted of int (* Always unoccupied *)
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| Auxiliary of int (* Function of the auxiliary basis set *)
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type t
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(** Creation *)
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val of_list : mo_class list -> t
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val to_list : t -> mo_class list
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val fci : frozen_core:bool -> MOBasis.t -> t
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(** Creates the MO classes for FCI calculations : all [Active]. The
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[n] lowest MOs are [Core] if [frozen_core = true].
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*)
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val cas_sd: MOBasis.t -> frozen_core:bool -> int -> int -> t
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(** [cas_sd mo_basis n m ] creates the MO classes for CAS(n,m) + SD
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calculations. lowest MOs are [Core], then all the next MOs are [Inactive],
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then [Active], then [Virtual].
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*)
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val core_mos : t -> int list
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(** Returns a list containing the indices of the core MOs. *)
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val active_mos : t -> int list
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(** Returns a list containing the indices of the active MOs. *)
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val virtual_mos : t -> int list
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(** Returns a list containing the indices of the virtual MOs. *)
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val inactive_mos : t -> int list
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(** Returns a list containing the indices of the inactive MOs. *)
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val deleted_mos : t -> int list
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(** Returns a list containing the indices of the deleted MOs. *)
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val auxiliary_mos : t -> int list
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(** Returns a list containing the indices of the auxiliary MOs. *)
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val mo_class_array : t -> mo_class array
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(** Returns an array [a] such that [a.(i)] returns the class of MO [i].
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As the MO indices start from [1], the array has an extra zero entry
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that should be ignored. *)
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(** {2 Printers} *)
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val pp_mo_class : Format.formatter -> mo_class -> unit
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val pp : Format.formatter -> t -> unit
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