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

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

Bases: object

Optional arguments:

maxiter

The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.

threshold

The convergence threshold for the wavefunction

skip_energy

When set to True, the final energy is not computed.

error(ham, lf, overlap, *exps)¶

See horton.meanfield.convergence.convergence_error_eigen().

kind = 'exp'¶