mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 06:33:39 +01:00
31 lines
835 B
OCaml
31 lines
835 B
OCaml
(** Conversion from spherical coordinate to cartesian corrdinates. *)
|
|
|
|
open Qcaml_common
|
|
|
|
type num_cartesian_ao
|
|
type num_spherical_ao
|
|
|
|
val matrix : Angular_momentum.t -> (num_cartesian_ao, num_spherical_ao) Matrix.t
|
|
(** Returns a transformation matrix to rotate between the basis of atom-centered
|
|
spherical coordinates to x,y,z coordinates.
|
|
|
|
The first index of the result matrix is the index of the cartesian shell, as
|
|
obtained by the [index] function, and the second index is the index of the
|
|
spherical shell.
|
|
|
|
Example:
|
|
{[
|
|
SphericalToCartesian.matrix Angular_momentum.D ->
|
|
]}
|
|
*)
|
|
|
|
val index : nx:int -> ny:int -> nz:int -> int
|
|
(** Unique index given to a triplet of powers. Used to identify a cartesian shell.
|
|
|
|
Example:
|
|
{[
|
|
let nx, ny, nz = 3, 2, 1 in
|
|
SphericalToCartesian.index ~nx ~ny ~nz -> 8
|
|
]}
|
|
*)
|