5.4.9. band_minimizer.scf_step_unocc¶

eminus.band_minimizer.scf_step_unocc(scf, Z)[source]¶

Perform one SCF step for an unoccupied band minimization calculation.

Parameters:

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

Returns:

Band energy.