5.7.5. dft.get_epsilon_unocc¶

eminus.dft.get_epsilon_unocc(scf, W, Z, **kwargs)[source]¶

Calculate eigenvalues from H of unoccupied states.

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

Parameters:

scf – SCF object.
W – Expansion coefficients of unconstrained wave functions in reciprocal space.
Z – Expansion coefficients of unconstrained wave functions in reciprocal space.

Keyword Arguments:

**kwargs – See H().

Returns:

Eigenvalues.