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Public Attributes | List of all members
occ::interaction::LatticeConvergenceSettings Struct Reference

#include <lattice_convergence_settings.h>

Public Attributes

double min_radius {3.8}
 
double max_radius {30.0}
 
double radius_increment {3.8}
 
double energy_tolerance {1.0}
 
bool wolf_sum {false}
 
bool crystal_field_polarization {false}
 
std::string model_name {"ce-b3lyp"}
 
std::string crystal_filename {""}
 
std::string output_json_filename {""}
 
bool spherical_basis {false}
 
std::string charge_string
 

Member Data Documentation

◆ charge_string

std::string occ::interaction::LatticeConvergenceSettings::charge_string

◆ crystal_field_polarization

bool occ::interaction::LatticeConvergenceSettings::crystal_field_polarization {false}

◆ crystal_filename

std::string occ::interaction::LatticeConvergenceSettings::crystal_filename {""}

◆ energy_tolerance

double occ::interaction::LatticeConvergenceSettings::energy_tolerance {1.0}

◆ max_radius

double occ::interaction::LatticeConvergenceSettings::max_radius {30.0}

◆ min_radius

double occ::interaction::LatticeConvergenceSettings::min_radius {3.8}

◆ model_name

std::string occ::interaction::LatticeConvergenceSettings::model_name {"ce-b3lyp"}

◆ output_json_filename

std::string occ::interaction::LatticeConvergenceSettings::output_json_filename {""}

◆ radius_increment

double occ::interaction::LatticeConvergenceSettings::radius_increment {3.8}

◆ spherical_basis

bool occ::interaction::LatticeConvergenceSettings::spherical_basis {false}

◆ wolf_sum

bool occ::interaction::LatticeConvergenceSettings::wolf_sum {false}
The documentation for this struct was generated from the following file: