mirror of https://gitlab.com/scemama/QCaml.git
39 lines
1.1 KiB
OCaml
39 lines
1.1 KiB
OCaml
(** Two-electron integrals with an arbitrary operator, with a functorial interface
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parameterized by the fundamental two-electron integrals.
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{% $(00|00)^m = \int \int \phi_p(r1) \hat{O} \phi_q(r2) dr_1 dr_2 $ %} : Fundamental two-electron integral
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*)
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module type TwoEI_structure =
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sig
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val name : string
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(** Name of the kind of integrals, for printing purposes. *)
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val class_of_contracted_shell_pair_couple :
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basis:Basis.t -> ContractedShellPairCouple.t -> float Zmap.t
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(** Returns an integral class from a couple of contracted shells.
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The results is stored in a Zmap.
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*)
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end
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module Make : functor (T : TwoEI_structure) ->
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sig
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include module type of FourIdxStorage
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(*
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val filter_contracted_shell_pairs :
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?cutoff:float -> basis:Basis.t ->
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ContractedShellPair.t list -> ContractedShellPair.t list
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(** Uses Schwartz screening on contracted shell pairs. *)
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*)
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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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end
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