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42 lines
1.1 KiB
OCaml
42 lines
1.1 KiB
OCaml
open Util
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open Constants
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type t = {
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expo : float; (* alpha + beta *)
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expo_inv : float; (* 1/(alpha + beta) *)
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center : Coordinate.t; (* P = (alpha * A + beta B)/(alpha+beta) *)
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center_a : Coordinate.t; (* P - A *)
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center_ab: Coordinate.t; (* A - B *)
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norm_sq : float; (* |A-B|^2 *)
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norm_coef: float; (* norm_coef_a * norm_coef_b *)
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coef : float; (* norm_coef * coef_a * coef_b * g, with
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g = (pi/(alpha+beta))^(3/2) exp (-|A-B|^2 * alpha*beta/(alpha+beta)) *)
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totAngMomInt : int ;
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i : int;
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j : int;
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shell_a : Contracted_shell.t;
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shell_b : Contracted_shell.t;
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monocentric : bool
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}
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(** Returns an integer characteristic of a primitive shell pair *)
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let hash a =
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Hashtbl.hash a
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let equivalent a b =
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a = b
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(*
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Hashtbl.hash (a.expo, a.center_a, a.center_ab, a.coef, Contracted_shell.totAngMom a.shell_a, Contracted_shell.totAngMom a.shell_b)
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*)
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(** Comparison function, used for sorting *)
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let cmp a b =
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hash a - hash b
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