5.13.10. localizer.wannier_cost

eminus.localizer.wannier_cost(atoms, psirs)

Calculate the Wannier cost function, namely the orbital variance. Equivalent to Foster-Boys.

This function does not account for periodicity, it may be a good idea to center the system.

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

Parameters:

• atoms – Atoms object.

• psirs – Set of orbitals in real-space.

Returns:

Variance per orbital.