3.7.17. horton.meanfield.scf_ediis – Energy DIIS SCF algorithm¶
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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.DIISSCFSolverOptional 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.
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__call__(**kwargs)¶ Find a self-consistent set of density matrices.
Arguments:
- ham
- An effective Hamiltonian.
- lf
- The linalg factory to be used.
- overlap
- The overlap operator.
- occ_model
- Model for the orbital occupations.
- dm1, dm2, …
- The initial density matrices. The number of dms must match ham.ndm.
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__init__(threshold=1e-06, maxiter=128, nvector=6, skip_energy=False, prune_old_states=False)¶ 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.
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error(ham, lf, overlap, *dms)¶
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kind= 'dm'¶