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53 lines
974 B
OCaml
53 lines
974 B
OCaml
(* Type
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*
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* #+NAME: types *)
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(* [[file:~/QCaml/mo/localization.org::types][types]] *)
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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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(* types ends here *)
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(* [[file:~/QCaml/mo/localization.org::*Type][Type:2]] *)
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type localization_data
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type t
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(* Type:2 ends here *)
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(* Access *)
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(* [[file:~/QCaml/mo/localization.org::*Access][Access:1]] *)
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val kind : t -> localization_kind
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val simulation : t -> Simulation.t
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val selected_mos : t -> int list
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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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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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val to_basis : t -> Basis.t
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(* Access:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/mo/localization.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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