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.ndarrayi:int | Iterable[int]index of one of the atoms
j:int | Iterable[int]index of the other atom
:returns:listd 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