horton.meanfield.scf_ediis – Energy DIIS SCF algorithm¶
EDIISSCFSolver(threshold=1e-06, maxiter=128, nvector=6, skip_energy=False, prune_old_states=False)¶
- 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)¶