3.9.17. horton.meanfield.scf_ediis – Energy DIIS SCF algorithm

class horton.meanfield.scf_ediis.EDIISSCFSolver(threshold=1e-06, maxiter=128, nvector=6, skip_energy=False, prune_old_states=False)

Bases: horton.meanfield.scf_diis.DIISSCFSolver

Optional arguments:

The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.
The convergence threshold for the wavefunction
When set to True, the final energy is not computed. Note that some DIIS variants need to compute the energy anyway. for these methods this option is irrelevant.
When set to True, old states are pruned from the history when their coefficient is zero. Pruning starts at the oldest state and stops as soon as a state is encountered with a non-zero coefficient. Even if some newer states have a zero coefficient.
error(ham, lf, overlap, *dms)
kind = 'dm'