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36 lines
805 B
OCaml
36 lines
805 B
OCaml
type t
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val nuclei : t -> Nuclei.t
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(** Nuclear coordinates used in the smiulation *)
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val charge : t -> Charge.t
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(** Total charge (electrons + nuclei) *)
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val electrons : t -> Electrons.t
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(** Electrons used in the simulation *)
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val basis : t -> Basis.t
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(** Basis set used to build the AOs *)
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val ao_basis : t -> AOBasis.t
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(** Atomic basis set *)
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val nuclear_repulsion : t -> float
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(** Nuclear repulsion energy *)
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val f12 : t -> F12.f12_factor option
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(** f12 correlation factor *)
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(** {1 Creation} *)
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val make :
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?cartesian:bool ->
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?multiplicity:int -> ?charge:int -> ?f12:F12.f12_factor ->
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nuclei:Nuclei.t -> Basis.t -> t
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val of_filenames :
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?cartesian:bool ->
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?multiplicity:int -> ?charge:int -> ?f12:F12.f12_factor ->
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nuclei:string -> ?aux_basis_filenames:string list -> string -> t
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