#include <occ_ropt.h>

Public Attributes
std::string	crystal_filename

std::string	output_filename

std::string	structure_json

std::string	elastic_tensor_file

std::string	model_name = "ce-b3lyp"

std::string	charge_string

std::string	multiplicity_string

std::string	optimizer = "mstmin"

double	neighbor_radius = 20.0

double	gradient_tolerance = 1e-3

double	energy_tolerance = 1e-5

int	max_iterations = 200

int	max_interaction_order = 4

bool	optimize_cell = false

bool	compute_elastic_tensor = true

double	external_pressure_gpa = 0.0

bool	has_external_pressure = false

bool	use_ewald = true

bool	write_trajectory = false

Member Data Documentation

◆ charge_string

std::string occ::main::RoptSettings::charge_string

◆ compute_elastic_tensor

bool occ::main::RoptSettings::compute_elastic_tensor = true

◆ crystal_filename

std::string occ::main::RoptSettings::crystal_filename

◆ elastic_tensor_file

std::string occ::main::RoptSettings::elastic_tensor_file

◆ energy_tolerance

double occ::main::RoptSettings::energy_tolerance = 1e-5

◆ external_pressure_gpa

double occ::main::RoptSettings::external_pressure_gpa = 0.0

◆ gradient_tolerance

double occ::main::RoptSettings::gradient_tolerance = 1e-3

◆ has_external_pressure

bool occ::main::RoptSettings::has_external_pressure = false

◆ max_interaction_order

int occ::main::RoptSettings::max_interaction_order = 4

◆ max_iterations

int occ::main::RoptSettings::max_iterations = 200

◆ model_name

std::string occ::main::RoptSettings::model_name = "ce-b3lyp"

◆ multiplicity_string

std::string occ::main::RoptSettings::multiplicity_string

◆ neighbor_radius

double occ::main::RoptSettings::neighbor_radius = 20.0

◆ optimize_cell

bool occ::main::RoptSettings::optimize_cell = false

◆ optimizer

std::string occ::main::RoptSettings::optimizer = "mstmin"

◆ output_filename

std::string occ::main::RoptSettings::output_filename

◆ structure_json

std::string occ::main::RoptSettings::structure_json

◆ use_ewald

bool occ::main::RoptSettings::use_ewald = true

◆ write_trajectory

bool occ::main::RoptSettings::write_trajectory = false

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

/home/runner/work/occ/occ/include/occ/main/occ_ropt.h

Public Attributes