5.13.13. localizer.wannier_supercell_matrices

eminus.localizer.wannier_supercell_matrices(atoms, psirs)[source]

Calculate matrices for the supercell Wannier localization.

Reference: Phys. Rev. B 59, 9703.

Parameters:

  • atoms – Atoms object.

  • psirs – Set of orbitals in real-space.

Returns:

Matrices X, Y, and Z.