qp.manager.charge_embedding.calculate_centroid

qp.manager.charge_embedding.calculate_centroid(coords)

Calculate the geometric centroid of a set of coordinates.

Parameters:

coords (array-like of shape (N, 3)) – Cartesian coordinates of N atoms.

Returns:

The centroid (mean position) of the input coordinates.

Return type:

numpy.ndarray of shape (3,)