mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-16 17:58:29 +02:00
52 lines
1.4 KiB
OCaml
52 lines
1.4 KiB
OCaml
(* Type *)
|
|
|
|
|
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Type][Type:1]] *)
|
|
type t
|
|
|
|
open Common
|
|
(* Type:1 ends here *)
|
|
|
|
(* Access *)
|
|
|
|
|
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Access][Access:1]] *)
|
|
val atomic_shell_a : t -> Atomic_shell.t
|
|
val atomic_shell_b : t -> Atomic_shell.t
|
|
val contracted_shell_pairs : t -> Contracted_shell_pair.t list
|
|
val ang_mom : t -> Angular_momentum.t
|
|
val monocentric : t -> bool
|
|
val norm_scales : t -> float array
|
|
val a_minus_b : t -> Coordinate.t
|
|
val a_minus_b_sq : t -> float
|
|
(* Access:1 ends here *)
|
|
|
|
(* Creation *)
|
|
|
|
|
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Creation][Creation:1]] *)
|
|
val make : ?cutoff:float -> Atomic_shell.t -> Atomic_shell.t -> t option
|
|
(* Creation:1 ends here *)
|
|
|
|
|
|
|
|
(* Creates an atomic shell pair from two atomic shells.
|
|
*
|
|
* The contracted shell pairs contains the only pairs of primitives for which
|
|
* the norm is greater than ~cutoff~.
|
|
*
|
|
* If all the contracted shell pairs are not significant, the function returns
|
|
* ~None~. *)
|
|
|
|
|
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Creation][Creation:2]] *)
|
|
val of_atomic_shell_array : ?cutoff:float -> Atomic_shell.t array -> t option array array
|
|
(* Creation:2 ends here *)
|
|
|
|
(* Printers *)
|
|
|
|
|
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Printers][Printers:1]] *)
|
|
val pp : Format.formatter -> t -> unit
|
|
(* Printers:1 ends here *)
|