mirror of https://gitlab.com/scemama/QCaml.git
29 lines
1.0 KiB
OCaml
29 lines
1.0 KiB
OCaml
(** Electron repulsion intergals. *)
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type t
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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 get_chem : t -> int -> int -> int -> int -> float
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(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
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val get_phys : t -> int -> int -> int -> int -> float
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(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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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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val to_file : ?cutoff:float -> filename:string -> t -> unit
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(** Write the ERI's to a file, using the Physicist's convention. *)
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