#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}
bool	write_all_pairs {false}
std::string	model_name {"ce-b3lyp"}
std::string	crystal_filename {""}
std::string	output_json_filename {""}
bool	spherical_basis {false}
std::string	charge_string
std::string	multiplicity_string
std::string	external_command {""}
bool	normalize_hydrogens {false}
bool	cache_pair_energies {true}
	Keep converged pair energies in <basename>_<model>_dimers/, so a repeat run reuses them.
bool	run_elastic_fitting {false}
std::string	elastic_output_file {"elastic_tensor.txt"}

Member Data Documentation

◆ cache_pair_energies

bool occ::interaction::LatticeConvergenceSettings::cache_pair_energies {true}

Keep converged pair energies in <basename>_<model>_dimers/, so a repeat run reuses them.

Off keeps them in memory for this run only.

◆ 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 {""}

◆ elastic_output_file

std::string occ::interaction::LatticeConvergenceSettings::elastic_output_file {"elastic_tensor.txt"}

◆ energy_tolerance

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

◆ external_command

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

◆ 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"}

◆ multiplicity_string

std::string occ::interaction::LatticeConvergenceSettings::multiplicity_string

◆ normalize_hydrogens

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

◆ output_json_filename

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

◆ radius_increment

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

◆ run_elastic_fitting

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

◆ spherical_basis

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

◆ wolf_sum

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

◆ write_all_pairs

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

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

/home/runner/work/occ/occ/include/occ/interaction/lattice_convergence_settings.h

Public Attributes