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Public Attributes | List of all members
occ::xtb::PeriodicSccOptions Struct Reference

#include <gfn2_periodic_calculator.h>

Public Attributes

int max_iterations {250}
 
double charge_threshold {1e-6}
 
double energy_threshold {1e-7}
 
double damping_factor {0.4}
 
double total_charge {0.0}
 
bool include_multipoles {true}
 
bool include_dispersion {true}
 
double disp_cutoff {60.0}
 
double cn_cutoff {25.0}
 
double rep_cutoff {30.0}
 
double ao_cutoff {20.0}
 
double ewald_alpha {0.0}
 
double ewald_residual_cutoff {0.0}
 

Member Data Documentation

◆ ao_cutoff

double occ::xtb::PeriodicSccOptions::ao_cutoff {20.0}

◆ charge_threshold

double occ::xtb::PeriodicSccOptions::charge_threshold {1e-6}

◆ cn_cutoff

double occ::xtb::PeriodicSccOptions::cn_cutoff {25.0}

◆ damping_factor

double occ::xtb::PeriodicSccOptions::damping_factor {0.4}

◆ disp_cutoff

double occ::xtb::PeriodicSccOptions::disp_cutoff {60.0}

◆ energy_threshold

double occ::xtb::PeriodicSccOptions::energy_threshold {1e-7}

◆ ewald_alpha

double occ::xtb::PeriodicSccOptions::ewald_alpha {0.0}

◆ ewald_residual_cutoff

double occ::xtb::PeriodicSccOptions::ewald_residual_cutoff {0.0}

◆ include_dispersion

bool occ::xtb::PeriodicSccOptions::include_dispersion {true}

◆ include_multipoles

bool occ::xtb::PeriodicSccOptions::include_multipoles {true}

◆ max_iterations

int occ::xtb::PeriodicSccOptions::max_iterations {250}

◆ rep_cutoff

double occ::xtb::PeriodicSccOptions::rep_cutoff {30.0}

◆ total_charge

double occ::xtb::PeriodicSccOptions::total_charge {0.0}
The documentation for this struct was generated from the following file: