occ::qm::SCFConvergenceSettings Struct Reference

#include <scf_convergence_settings.h>

Public Member Functions
bool	energy_converged (double energy_difference) const
bool	commutator_converged (double commutator_difference) const
bool	energy_and_commutator_converged (double ediff, double cdiff) const
bool	start_incremental_fock (double diis_error) const
double	effective_level_shift (double diis_error) const

Public Attributes
double	energy_threshold {1e-6}
double	commutator_threshold {1e-5}
double	incremental_fock_threshold {1e-4}
DiisStrategy	diis_strategy {DiisStrategy::ADIIS_CDIIS}
double	diis_switch_threshold {0.01}
double	level_shift {0.3}
double	level_shift_threshold {0.1}

Member Function Documentation

commutator_converged()

bool occ::qm::SCFConvergenceSettings::commutator_converged ( double  commutator_difference ) const

inline

effective_level_shift()

double occ::qm::SCFConvergenceSettings::effective_level_shift ( double  diis_error ) const

inline

energy_and_commutator_converged()

bool occ::qm::SCFConvergenceSettings::energy_and_commutator_converged ( double  ediff, double  cdiff  ) const

inline

energy_converged()

bool occ::qm::SCFConvergenceSettings::energy_converged ( double  energy_difference ) const

inline

start_incremental_fock()

bool occ::qm::SCFConvergenceSettings::start_incremental_fock ( double  diis_error ) const

inline

Member Data Documentation

commutator_threshold

double occ::qm::SCFConvergenceSettings::commutator_threshold {1e-5}

diis_strategy

DiisStrategy occ::qm::SCFConvergenceSettings::diis_strategy {DiisStrategy::ADIIS_CDIIS}

diis_switch_threshold

double occ::qm::SCFConvergenceSettings::diis_switch_threshold {0.01}

energy_threshold

double occ::qm::SCFConvergenceSettings::energy_threshold {1e-6}

incremental_fock_threshold

double occ::qm::SCFConvergenceSettings::incremental_fock_threshold {1e-4}

level_shift

double occ::qm::SCFConvergenceSettings::level_shift {0.3}

level_shift_threshold

double occ::qm::SCFConvergenceSettings::level_shift_threshold {0.1}

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/qm/scf_convergence_settings.h