dist_deriv
dist_deriv(coords, i, j):
Gives the derivative of the distance between i and j with respect to coords i and coords j
coords
:np.ndarray
No description…
i
:int | Iterable[int]
index of one of the atoms
j
:int | Iterable[int]
index of the other atom
:returns
:np.ndarray
derivatives of the distance with respect to atoms i, j, and k
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