QCaml/Basis/ERI.mli

(** Electron repulsion intergals. *)

type t 

(*
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 get_chem : t -> int -> int -> int -> int -> float
(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)

val get_phys : t -> int -> int -> int -> int -> float
(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)

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

val to_file : ?cutoff:float -> filename:string -> t -> unit
(** Write the ERI's to a file, using the Physicist's convention. *)