5.3.9. 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.