File SKAtom.h¶

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace dftb

class SKAtom

Public Types

enum orbital¶

Values:

s¶

p¶

d¶

Public 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(double spinConstants[][3])¶

bool hasSpinConstants()¶

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)¶

orbital getHighestOrbital() const¶

bool operator==(const SKAtom &rhs) const¶

Private Members

Utils::ElementType element_¶

int nAOs¶

orbital highestOrbital¶

double Es¶

double Ep¶

double Ed¶

int totalOccupation¶

int Fs¶

int Fp¶

int Fd¶

double Us¶

double Up¶

double Ud¶

double sc[3][3]¶

bool allowsSpin¶

double hubbardDerivative¶

bool allowsDFTB3¶