5.13.9. localizer.wannier_center

eminus.localizer.wannier_center(atoms, psirs)

Calculate Wannier centers, i.e., the expectation values of r.

Reference: J. Chem. Phys. 137, 224114.

Parameters:

• atoms – Atoms object.

• psirs – Set of orbitals in real-space.

Returns:

Wannier centers per orbital.