molgrid.partition module
- class molgrid.partition.Becke(molecule)[source]
Bases:
object- weight_function(coords, chunk_size=20000)[source]
Compute normalized Becke weights w_A(r).
- Parameters:
coords (ndarray of shape (Ng, 3)) – Grid point coordinates.
chunk_size (int, optional) – Number of grid points per batch.
- Returns:
W – Becke weights for each atom.
- Return type:
ndarray of shape (Ng, Na)