QCaml/Basis/ERI.mli

(** Electron repulsion intergals. *)

include module type of FourIdxStorage

(*
val filter_atomic_shell_pairs : ?cutoff:float -> AtomicShellPair.t list -> AtomicShellPair.t  list
(** Uses Schwartz screening on atomic shell pairs. *)
*)

val filter_contracted_shell_pairs : ?cutoff:float -> ContractedShellPair.t list -> ContractedShellPair.t list
(** Uses Schwartz screening on contracted shell pairs. *)

val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
(** Computes all the ERI of the class built from a couple of contracted shell pairs. *)

val of_basis : Basis.t -> t
(** Compute all ERI's for a given {!Basis.t}. *)