mirror of https://gitlab.com/scemama/QCaml.git
53 lines
980 B
OCaml
53 lines
980 B
OCaml
(** Molecular orbital localization *)
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open Linear_algebra
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type localization_kind =
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| Edmiston
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| Boys
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type mo = Mo_dim.t
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type ao = Ao.Ao_dim.t
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type loc
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type localization_data
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type t
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(** Access *)
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val kind : t -> localization_kind
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(** Returns the kind of localized MOs *)
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val simulation : t -> Simulation.t
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(** Returns the simulation environment in which the MOs are localized *)
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val selected_mos : t -> int list
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(** List of indices of the orbitals involved in the localization *)
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val kappa :
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kind:localization_kind ->
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Basis.t ->
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( ao,loc) Matrix.t ->
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(loc,loc) Matrix.t * float
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(** Returns the $\kappa$ antisymmetric matrix used for the rotation matrix and
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* the value of the localization function
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*)
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val make :
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kind:localization_kind ->
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?max_iter:int ->
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?convergence:float ->
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Basis.t ->
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int list ->
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t
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(** Performs the orbital localization *)
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val to_basis : t -> Basis.t
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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