#include <volume_calculator.h>

Public Attributes
VolumePropertyKind	property {VolumePropertyKind::ElectronDensity}
SpinComponent	spin {SpinComponent::Total}
std::string	functional {"blyp"}
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	crystal_filename {""}
bool	unit_cell_only {false}
double	crystal_buffer {8.0}
OutputFormat	format {OutputFormat::Cube}
std::string	points_filename {""}

Member Data Documentation

◆ adaptive_bounds

bool occ::isosurface::VolumeGenerationParameters::adaptive_bounds {false}

◆ buffer_distance

double occ::isosurface::VolumeGenerationParameters::buffer_distance {2.0}

◆ crystal_buffer

double occ::isosurface::VolumeGenerationParameters::crystal_buffer {8.0}

◆ crystal_filename

std::string occ::isosurface::VolumeGenerationParameters::crystal_filename {""}

◆ da

std::vector<double> occ::isosurface::VolumeGenerationParameters::da

◆ db

std::vector<double> occ::isosurface::VolumeGenerationParameters::db

◆ dc

std::vector<double> occ::isosurface::VolumeGenerationParameters::dc

◆ format

OutputFormat occ::isosurface::VolumeGenerationParameters::format {OutputFormat::Cube}

◆ functional

std::string occ::isosurface::VolumeGenerationParameters::functional {"blyp"}

◆ mo_number

int occ::isosurface::VolumeGenerationParameters::mo_number {-1}

◆ origin

std::vector<double> occ::isosurface::VolumeGenerationParameters::origin

◆ points_filename

std::string occ::isosurface::VolumeGenerationParameters::points_filename {""}

◆ property

VolumePropertyKind occ::isosurface::VolumeGenerationParameters::property {VolumePropertyKind::ElectronDensity}

◆ spin

SpinComponent occ::isosurface::VolumeGenerationParameters::spin {SpinComponent::Total}

◆ steps

std::vector<int> occ::isosurface::VolumeGenerationParameters::steps

◆ unit_cell_only

bool occ::isosurface::VolumeGenerationParameters::unit_cell_only {false}

◆ value_threshold

double occ::isosurface::VolumeGenerationParameters::value_threshold {1e-6}

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

/home/runner/work/occ/occ/include/occ/isosurface/volume_calculator.h

Public Attributes