3.7.14. `horton.meanfield.scf` – Basic Self-Consistent Field (SCF) algorithm.¶

class horton.meanfield.scf.PlainSCFSolver(threshold=1e-08, maxiter=128, skip_energy=False, level_shift=0.0)¶

Bases: object

Initialize a PlainSCFSolver.

Parameters:

threshold (float) – The convergence threshold for the wavefunction.
maxiter (int) – The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.
skip_energy (bool) – When set to True, the final energy is not computed.
level_shift (float) – When set to non-zero, level-shifting is applied and the value of the argument controls the magnitude of the level shift. This argument cannot be negative.

error(ham, lf, overlap, *exps)¶: See horton.meanfield.convergence.convergence_error_eigen().

3.7.14. horton.meanfield.scf – Basic Self-Consistent Field (SCF) algorithm.¶