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31 lines
829 B
OCaml
31 lines
829 B
OCaml
(** Conversion from spherical coordinate to cartesian corrdinates. *)
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open Common
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type num_cartesian_ao
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type num_spherical_ao
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val matrix : Angular_momentum.t -> (num_cartesian_ao, num_spherical_ao) Matrix.t
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(** Returns a transformation matrix to rotate between the basis of atom-centered
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spherical coordinates to x,y,z coordinates.
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The first index of the result matrix is the index of the cartesian shell, as
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obtained by the [index] function, and the second index is the index of the
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spherical shell.
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Example:
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{[
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SphericalToCartesian.matrix Angular_momentum.D ->
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]}
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*)
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val index : nx:int -> ny:int -> nz:int -> int
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(** Unique index given to a triplet of powers. Used to identify a cartesian shell.
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Example:
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{[
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let nx, ny, nz = 3, 2, 1 in
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SphericalToCartesian.index ~nx ~ny ~nz -> 8
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]}
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*)
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