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20 lines
662 B
OCaml
20 lines
662 B
OCaml
(** Electron repulsion intergals. *)
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include module type of FourIdxStorage
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(*
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val filter_atomic_shell_pairs : ?cutoff:float -> AtomicShellPair.t list -> AtomicShellPair.t list
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(** Uses Schwartz screening on atomic shell pairs. *)
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*)
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val filter_contracted_shell_pairs : ?cutoff:float -> ContractedShellPair.t list -> ContractedShellPair.t list
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(** Uses Schwartz screening on contracted shell pairs. *)
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val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
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(** Computes all the ERI of the class built from a couple of contracted shell pairs. *)
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val of_basis : Basis.t -> t
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(** Compute all ERI's for a given {!Basis.t}. *)
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