angle_deriv

angle_deriv(coords, i, j, k, order=1, zero_thresh=None): 

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

• coords: np.ndarray

• 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

  d e r i v a t i v e s

o f

t h e

a n g l e

w i t h

r e s p e c t

t o

a t o m s

i ,

j ,

a n d

k