5.15.11. minimizer.scf_step

eminus.minimizer.scf_step(scf, step)

Perform one SCF step for a DFT calculation.

Calculating intermediate results speeds up the energy and gradient calculation. This function is similar to H_precompute but will set all variables and energies in the SCF class and returns the total energy.

Parameters:

• scf – SCF object.

• step – Optimization step.

Returns:

Total energy.