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
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