5.9.3. energies.get_Eband

eminus.energies.get_Eband(scf, Y, **kwargs)[source]

Calculate the band energy for occupied or unoccupied bands.

Reference: Comput. Phys. Commun. 128, 1.

Parameters:

  • scf – SCF object.

  • Y – Expansion coefficients of orthogonal wave functions in reciprocal space.

Keyword Arguments:

**kwargs – See eminus.dft.H().

Returns:

Band energy in Hartree.