Collaboration diagram for Scine::Sparrow::dftb::SKAtom:

Public Member Functions
	SKAtom (Utils::ElementType el)

void	setEnergies (double es, double ep, double ed)

void	setOccupations (int fs, int fp, int fd)

void	setHubbardParameter (double us, double up, double ud)

void	setSpinConstants (std::array< std::array< double, 3 >, 3 > arr)

bool	hasSpinConstants () const

void	setHubbardDerivative (double hubbard)

double	getHubbardDerivative () const

bool	hasHubbardDerivative () const

int	getnAOs () const

int	getOccupation () const

double	getHubbardParameter () const

double	getOrbitalEnergy (int orbital) const

double	getEnergy () const

double	getSpinConstant (int i, int j)
	Function returning the spin constants (magnetic Hubbard) Spin constants are stored as follows: sc[0][0] : W_s sc[0][1] : W_{s,p} sc[0][2] : W_{s,d} sc[1][0] : W_{p,s} sc[1][1] : W_p sc[1][2] : W_{p,d} sc[2][0] : W_{d,s} sc[2][1] : W_{d,p} sc[2][2] : W_d.

double	getAtomicResolvedSpinConstant () const

orbital	getHighestOrbital () const

bool	operator== (const SKAtom &rhs) const

The documentation for this class was generated from the following files:

Public Types

Public Member Functions