angle_deriv

angle_deriv(coords, i, j, k): 

Gives the derivative of the angle between i, j, and k with respect to the Cartesians

  • coords: np.ndarray

    No description…

  • i: int | Iterable[int]

    index of the central atom

  • j: int | Iterable[int]

    index of one of the outside atoms

  • k: int | Iterable[int]

    index of the other outside atom

  • :returns: np.ndarray

    derivatives of the angle with respect to atoms i, j, and k

Examples:


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