mirror of https://gitlab.com/scemama/QCaml.git
52 lines
1.4 KiB
OCaml
52 lines
1.4 KiB
OCaml
(** A datastructure to represent pairs of atomic shells.
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*)
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type t
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val make : ?cutoff:float -> AtomicShell.t -> AtomicShell.t -> t option
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(** Creates an atomic shell pair from two atomic shells.
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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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If all the contracted shell pairs are not significant, the function returns
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[None].
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*)
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val of_atomic_shell_array : ?cutoff:float -> AtomicShell.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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val atomic_shell_a : t -> AtomicShell.t
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(** Returns the first {!AtomicShell.t} which was used to build the atomic
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shell pair.
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*)
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val atomic_shell_b : t -> AtomicShell.t
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(** Returns the second {!AtomicShell.t} which was used to build the atomic
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shell pair.
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*)
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val contracted_shell_pairs : t -> ContractedShellPair.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 a_minus_b : t -> Coordinate.t
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(* A-B *)
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val a_minus_b_sq : t -> float
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(* |A-B|^2 *)
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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 ang_mom : t -> AngularMomentum.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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