pengwann.geometry.Geometry.distance_and_image_matrices

property geometry.Geometry.distance_and_image_matrices

Compute the distance and image matrices.

The image matrix mirrors the shape of the distance matrix, with each element referring to a Bravais lattice vector that specifies the periodic image of a given site that is the closest to another site.

Returns:

distance_matrixndarray of float

The distance matrix.

image_matrixndarray of np.int32

The image matrix.

Notes

This property is cached after it has been evaluated once.