dist_deriv

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

Gives the derivative of the distance between i and j with respect to coords i and coords j

• coords: np.ndarray

• i: int | Iterable[int]

  index of one of the atoms

• j: int | Iterable[int]

  index of the other atom

• :returns: list

  d e r i v a t i v e s

o f

t h e

d i s t a n c 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