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62 lines
2.0 KiB
OCaml
62 lines
2.0 KiB
OCaml
(** Data structure describing a couple of contracted shells pairs.
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A contracted shell pair couple is the cartesian product between two sets of functions, one
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set over electron one and one set over electron two. Both sets are contracted shell
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pairs.
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These are usually called {e shell quartets} in the literature, but we prefer to use
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{e pair} for two functions with the same electron, and {e couple} for two functions
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acting on different electrons, since they will be coupled by a two-electron operator.
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*)
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type t
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val make : ?cutoff:float -> ContractedShellPair.t -> ContractedShellPair.t -> t option
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(** Creates a contracted shell pair couple using two contracted shell pairs.
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*)
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val ang_mom : t -> AngularMomentum.t
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(** Total angular momentum of the shell pair couple: sum of the angular momenta of
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all the shells. *)
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val shell_a : t -> ContractedShell.t
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(** Returns the first contracted shell of the first shell pair. *)
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val shell_b : t -> ContractedShell.t
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(** Returns the second contracted shell of the first shell pair. *)
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val shell_c : t -> ContractedShell.t
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(** Returns the first contracted shell of the second shell pair. *)
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val shell_d : t -> ContractedShell.t
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(** Returns the second contracted shell of the second shell pair. *)
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val shell_pair_p : t -> ContractedShellPair.t
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(** Returns the first contracted shell pair that was used to build the shell pair. *)
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val shell_pair_q : t -> ContractedShellPair.t
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(** Returns the second contracted shell pair that was used to build the shell pair. *)
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val monocentric : t -> bool
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(** True if all four contracted shells have the same center. *)
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val coefs_and_shell_pair_couples : t -> (float * PrimitiveShellPairCouple.t) list
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(** Returns the list of significant shell pair couples. *)
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val zkey_array : t -> Zkey.t array
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(** Returns the array of {!Zkey.t} relative to the four shells of the
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shell pair couple.
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*)
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val norm_scales : t -> float array
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(** Scaling factors of normalization coefficients inside the shell. The
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ordering is the same as {!zkey_array}.
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*)
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