#include <dma_driver.h>

Collaboration diagram for occ::driver::DMAConfig:

Public Attributes
std::string	wavefunction_filename

std::string	punch_filename {"dma.punch"}

std::string	json_filename

occ::dma::DMASettings	settings

std::map< std::string, double >	atom_radii

std::map< std::string, int >	atom_limits

occ::Mat3	wfn_rotation {occ::Mat3::Identity()}

occ::Vec3	wfn_translation {occ::Vec3::Zero()}

std::string	axis_method {"none"}

std::vector< int >	axis_atoms

std::string	oriented_xyz_filename

std::string	axis_filename

bool	write_punch {true}

bool	write_oriented_xyz {false}

bool	write_axis_file {false}

std::string	csp_input_filename

std::string	csp_force_field {"w99"}

Member Data Documentation

◆ atom_limits

std::map<std::string, int> occ::driver::DMAConfig::atom_limits

◆ atom_radii

std::map<std::string, double> occ::driver::DMAConfig::atom_radii

◆ axis_atoms

std::vector<int> occ::driver::DMAConfig::axis_atoms

◆ axis_filename

std::string occ::driver::DMAConfig::axis_filename

◆ axis_method

std::string occ::driver::DMAConfig::axis_method {"none"}

◆ csp_force_field

std::string occ::driver::DMAConfig::csp_force_field {"w99"}

◆ csp_input_filename

std::string occ::driver::DMAConfig::csp_input_filename

◆ json_filename

std::string occ::driver::DMAConfig::json_filename

◆ oriented_xyz_filename

std::string occ::driver::DMAConfig::oriented_xyz_filename

◆ punch_filename

std::string occ::driver::DMAConfig::punch_filename {"dma.punch"}

◆ settings

occ::dma::DMASettings occ::driver::DMAConfig::settings

◆ wavefunction_filename

std::string occ::driver::DMAConfig::wavefunction_filename

◆ wfn_rotation

occ::Mat3 occ::driver::DMAConfig::wfn_rotation {occ::Mat3::Identity()}

◆ wfn_translation

occ::Vec3 occ::driver::DMAConfig::wfn_translation {occ::Vec3::Zero()}

◆ write_axis_file

bool occ::driver::DMAConfig::write_axis_file {false}

◆ write_oriented_xyz

bool occ::driver::DMAConfig::write_oriented_xyz {false}

◆ write_punch

bool occ::driver::DMAConfig::write_punch {true}

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

/home/runner/work/occ/occ/include/occ/driver/dma_driver.h

Public Attributes