#include <occ_cube.h>

Public Attributes
std::string	input_filename {""}

std::string	property {"electron_density"}

std::string	points_filename {""}

std::string	output_filename {"out.cube"}

std::string	spin {"both"}

std::string	functional {"blyp"}

std::string	orbitals_input {"all"}

int	mo_number {-1}

std::vector< int >	steps

std::vector< double >	da

std::vector< double >	db

std::vector< double >	dc

std::vector< double >	origin

bool	adaptive_bounds {false}

double	value_threshold {1e-6}

double	buffer_distance {2.0}

std::string	format {"cube"}

std::string	crystal_filename {""}

bool	unit_cell_only {false}

bool	list_properties {false}

Member Data Documentation

◆ adaptive_bounds

bool occ::main::CubeConfig::adaptive_bounds {false}

◆ buffer_distance

double occ::main::CubeConfig::buffer_distance {2.0}

◆ crystal_filename

std::string occ::main::CubeConfig::crystal_filename {""}

◆ da

std::vector<double> occ::main::CubeConfig::da

◆ db

std::vector<double> occ::main::CubeConfig::db

◆ dc

std::vector<double> occ::main::CubeConfig::dc

◆ format

std::string occ::main::CubeConfig::format {"cube"}

◆ functional

std::string occ::main::CubeConfig::functional {"blyp"}

◆ input_filename

std::string occ::main::CubeConfig::input_filename {""}

◆ list_properties

bool occ::main::CubeConfig::list_properties {false}

◆ mo_number

int occ::main::CubeConfig::mo_number {-1}

◆ orbitals_input

std::string occ::main::CubeConfig::orbitals_input {"all"}

◆ origin

std::vector<double> occ::main::CubeConfig::origin

◆ output_filename

std::string occ::main::CubeConfig::output_filename {"out.cube"}

◆ points_filename

std::string occ::main::CubeConfig::points_filename {""}

◆ property

std::string occ::main::CubeConfig::property {"electron_density"}

◆ spin

std::string occ::main::CubeConfig::spin {"both"}

◆ steps

std::vector<int> occ::main::CubeConfig::steps

◆ unit_cell_only

bool occ::main::CubeConfig::unit_cell_only {false}

◆ value_threshold

double occ::main::CubeConfig::value_threshold {1e-6}

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

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

Public Attributes