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52 lines
1.4 KiB
OCaml
52 lines
1.4 KiB
OCaml
(* Type *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Type][Type:1]] *)
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type t
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open Common
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(* Type:1 ends here *)
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(* Access *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Access][Access:1]] *)
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val atomic_shell_a : t -> Atomic_shell.t
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val atomic_shell_b : t -> Atomic_shell.t
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val contracted_shell_pairs : t -> Contracted_shell_pair.t list
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val ang_mom : t -> Angular_momentum.t
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val monocentric : t -> bool
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val norm_scales : t -> float array
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val a_minus_b : t -> Coordinate.t
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val a_minus_b_sq : t -> float
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(* Access:1 ends here *)
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(* Creation *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Creation][Creation:1]] *)
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val make : ?cutoff:float -> Atomic_shell.t -> Atomic_shell.t -> t option
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(* Creation:1 ends here *)
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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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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Creation][Creation:2]] *)
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val of_atomic_shell_array : ?cutoff:float -> Atomic_shell.t array -> t option array array
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(* Creation:2 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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