mirror of https://gitlab.com/scemama/QCaml.git
69 lines
1.8 KiB
OCaml
69 lines
1.8 KiB
OCaml
(** Atomic shell pair *)
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(** Data structure to represent pairs of atomic shells. The products of
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* functions in the shell pair are one-electron functions.
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*
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* An atomic shell pair is an array of pairs of contracted shells.
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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 atomic_shell_a : t -> Atomic_shell.t
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(** Returns the first ~Atomic_shell.t~ which was used to build the atomic
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* shell pair. *)
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val atomic_shell_b : t -> Atomic_shell.t
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(** Returns the second ~Atomic_shell.t~ which was used to build the atomic
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* shell pair. *)
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val contracted_shell_pairs : t -> Contracted_shell_pair.t list
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(** Returns an array of ~ContractedShellPair.t~, containing all the pairs of
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* contracted functions used to build the atomic shell pair.
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*)
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val ang_mom : t -> Angular_momentum.t
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(** Total angular Momentum *)
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val monocentric : t -> bool
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(** If true, the two atomic shells have the same center. *)
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val norm_scales : t -> float array
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(** norm_coef.(i) / norm_coef.(0) *)
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val a_minus_b : t -> Coordinate.t
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(** Returns $A-B$ *)
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val a_minus_b_sq : t -> float
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(** Returns $\vert A-B \vert^2$ *)
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(** Creation *)
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val make : ?cutoff:float -> Atomic_shell.t -> Atomic_shell.t -> t option
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(* Creates an atomic shell pair from two atomic shells.
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*
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* The contracted shell pairs contains the only pairs of primitives for which
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* the norm is greater than ~cutoff~.
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*
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* If all the contracted shell pairs are not significant, the function returns
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* ~None~. *)
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val of_atomic_shell_array : ?cutoff:float -> Atomic_shell.t array -> t option array array
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(** Creates all possible atomic shell pairs from an array of atomic shells.
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* If an atomic shell pair is not significant, sets the value to ~None~.
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*)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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