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37 lines
955 B
OCaml
37 lines
955 B
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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open Common
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open Gaussian
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open Linear_algebra
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open Operators
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module type Two_ei_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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?operator:Operator.t -> Contracted_shell_pair_couple.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 : Two_ei_structure) ->
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sig
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include module type of Four_idx_storage
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type t = Basis.t Four_idx_storage.t
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val of_basis : ?operator:Operator.t -> 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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