Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::SKAtom Member List

This is the complete list of members for Scine::Sparrow::dftb::SKAtom, including all inherited members.

d enum value (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
getAtomicResolvedSpinConstant() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
getEnergy() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
getHighestOrbital() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
getHubbardDerivative() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
getHubbardParameter() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
getnAOs() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
getOccupation() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
getOrbitalEnergy(int orbital) const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
getSpinConstant(int i, int j)Scine::Sparrow::dftb::SKAtominline
hasHubbardDerivative() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
hasSpinConstants() const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
operator==(const SKAtom &rhs) const (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
orbital enum name (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
p enum value (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
s enum value (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
setEnergies(double es, double ep, double ed) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
setHubbardDerivative(double hubbard) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtominline
setHubbardParameter(double us, double up, double ud) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
setOccupations(int fs, int fp, int fd) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
setSpinConstants(std::array< std::array< double, 3 >, 3 > arr) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtom
SKAtom(Utils::ElementType el) (defined in Scine::Sparrow::dftb::SKAtom)Scine::Sparrow::dftb::SKAtomexplicit