3.9.18. horton.meanfield.scf_ediis2 – EDIIS+DIIS SCF algorithm¶

class horton.meanfield.scf_ediis2.EDIIS2SCFSolver(threshold=1e-06, maxiter=128, nvector=6, skip_energy=False, prune_old_states=False)¶

Bases: horton.meanfield.scf_diis.DIISSCFSolver

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. Note that some DIIS variants need to compute the energy anyway. for these methods this option is irrelevant.

prune_old_states

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'¶