3.7.4. horton.meanfield.convergence – Evaluation of convergence criteria¶
These implementations are independent of the SCF algorithms and can be used to double check convergence.
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horton.meanfield.convergence.convergence_error_eigen(ham, lf, overlap, *exps)¶ Compute the self-consistency error
Arguments:
- ham
- A Hamiltonian instance.
- lf
- The linalg factory to be used.
- overlap
- The overlap operator.
- exp1, exp2, …
- A list of wavefunction expansion objects. (The number must match ham.ndm.)
Returns: The SCF error. This measure (not this function) is also used in some SCF algorithms to check for convergence.
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horton.meanfield.convergence.convergence_error_commutator(ham, lf, overlap, *dms)¶ Compute the commutator error
Arguments:
- ham
- A Hamiltonian instance.
- lf
- The linalg factory to be used.
- overlap
- The overlap operator.
- dm1, dm2, …
- A list of density matrices. The numbers of dms must match ham.ndm.
Returns: The commutator error. This measure (not this function) is also used in some SCF algorithms to check for convergence.