occ::main::TbConfig Struct Reference

#include <occ_tb.h>

Public Attributes
std::string	filename
double	charge {0.0}
bool	include_multipoles {true}
bool	include_dispersion {true}
std::vector< int >	kpoints {1, 1, 1}
bool	lattice_energy {false}
bool	optimize {false}
bool	frequencies {false}
double	freq_step_bohr {0.005}
bool	freq_project_tr_rot {true}
std::vector< std::string >	formats {"json"}

Member Data Documentation

charge

double occ::main::TbConfig::charge {0.0}

filename

std::string occ::main::TbConfig::filename

formats

std::vector<std::string> occ::main::TbConfig::formats {"json"}

freq_project_tr_rot

bool occ::main::TbConfig::freq_project_tr_rot {true}

freq_step_bohr

double occ::main::TbConfig::freq_step_bohr {0.005}

frequencies

bool occ::main::TbConfig::frequencies {false}

include_dispersion

bool occ::main::TbConfig::include_dispersion {true}

include_multipoles

bool occ::main::TbConfig::include_multipoles {true}

kpoints

std::vector<int> occ::main::TbConfig::kpoints {1, 1, 1}

lattice_energy

bool occ::main::TbConfig::lattice_energy {false}

optimize

bool occ::main::TbConfig::optimize {false}

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

• /home/runner/work/occ/occ/include/occ/main/occ_tb.h