local_delta_value

ClusterExpansion.local_delta_value(

self: ClusterExpansion,

key: str,

linear_site_index: int,

new_value: numpy.ndarray[numpy.float64[m, 1]],

) → float

Calculate the change in cluster expansion value due to a change in a local DoF value

Parameters:

• key (str) – The type of local DoF that is changed.

• linear_site_index (int) – Linear site index where a local DoF value is changed.

• new_value (array_like) – The value the local DoF is changed to, in the prim basis.