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29 lines
761 B
OCaml
29 lines
761 B
OCaml
type t
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val get_chem : t -> int -> int -> int -> int -> float
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val get_phys : t -> int -> int -> int -> int -> float
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val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
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val contracted_class_shell_pairs :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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ContractedShellPair.t ->
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ContractedShellPair.t -> float Zmap.t
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val contracted_class_shell_pairs_vec :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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ContractedShellPair.t ->
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ContractedShellPair.t -> float Zmap.t
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val contracted_class_atomic_shell_pairs :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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AtomicShellPair.t ->
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AtomicShellPair.t -> float Zmap.t
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val of_basis : Basis.t -> t
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val to_file : filename:string -> t -> unit
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