mirror of https://gitlab.com/scemama/QCaml.git
79 lines
2.3 KiB
OCaml
79 lines
2.3 KiB
OCaml
(** Atomic shell pair couple *)
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(** An atomic shell pair couple is the cartesian product between two sets of
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* functions, one set over electron one and one set over electron two. Both
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* sets are atomic shell pairs.
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*)
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(** These are usually called /shell quartets/ in the literature, but we
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* prefer to use /pair/ for two functions with the same electron, and
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* /couple/ for two functions acting on different electrons, since they will
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* be coupled by a two-electron operator.
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*)
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(** Type *)
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type t
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open Common
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(** Access *)
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val ang_mom : t -> Angular_momentum.t
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(** Total angular momentum of the shell pair couple: sum of the angular
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* momenta of all the shells.
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*)
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val atomic_shell_a : t -> Atomic_shell.t
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(** Returns the first atomic shell of the first shell pair. *)
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val atomic_shell_b : t -> Atomic_shell.t
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(** Returns the second atomic shell of the first shell pair. *)
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val atomic_shell_c : t -> Atomic_shell.t
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(** Returns the first atomic shell of the second shell pair. *)
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val atomic_shell_d : t -> Atomic_shell.t
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(** Returns the second atomic shell of the second shell pair. *)
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val atomic_shell_pair_p : t -> Atomic_shell_pair.t
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(** Returns the first atomic shell pair that was used to build the shell
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* pair.
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*)
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val atomic_shell_pair_q : t -> Atomic_shell_pair.t
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(** Returns the second atomic shell pair that was used to build the shell
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* pair.
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*)
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val contracted_shell_pair_couples : t -> Contracted_shell_pair_couple.t list
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(** Returns the list of significant contracted shell pair couples. *)
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val monocentric : t -> bool
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(** True if all four atomic shells have the same center. *)
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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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val zkey_array : t -> Zkey.t array
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(** Returns the array of ~Zkey.t~ relative to the four shells of the shell
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* pair couple.
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*)
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(** Creation *)
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val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option
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(** Creates an atomic shell pair couple using two atomic shell pairs.
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* Default cutoff is $\epsilon$.
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*)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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