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Public Member Functions | Public Attributes | List of all members
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
 

Public Attributes

double energy_threshold {1e-6}
 
double commutator_threshold {1e-5}
 
double incremental_fock_threshold {1e-4}
 

Member Function Documentation

◆ commutator_converged()

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

◆ energy_threshold

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

◆ incremental_fock_threshold

double occ::qm::SCFConvergenceSettings::incremental_fock_threshold {1e-4}
The documentation for this struct was generated from the following file: