5.13.12. localizer.wannier_supercell_grad

eminus.localizer.wannier_supercell_grad(atoms, X, Y, Z)

Calculate the supercell Wannier gradient.

Reference: Phys. Rev. B 59, 9703.

Parameters:

• atoms – Atoms object.

• X – Calculation specific matrix.

• Y – Calculation specific matrix.

• Z – Calculation specific matrix.

Returns:

Supercell Wannier gradient.