Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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This is the complete list of members for Scine::Sparrow::dftb::SDFTB, including all inherited members.
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< O > &derivativesContainer, const Utils::MatrixWithDerivatives &overlapDeriv, const Eigen::MatrixXd &pUp, const Eigen::MatrixXd &pDn) const (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
addDerivatives(DerivativeContainerType< O > &derivativesContainer, const Utils::MatrixWithDerivatives &overlapDeriv, const Eigen::MatrixXd &pUp, const Eigen::MatrixXd &pDn) const (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
calculateSpinContribution() (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
constructSpinHamiltonians(Utils::SpinAdaptedMatrix &H, const Eigen::MatrixXd &overlap) const (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
initialize(int nAtoms, int nAOs, Utils::AtomsOrbitalsIndexes indexes) (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
SDFTB(const Utils::ElementTypeCollection &elements, const std::vector< std::unique_ptr< SKAtom >> &atomicParameters) (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | explicit |
spinEnergyContribution() const (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
spinPopulationAnalysis(const Eigen::MatrixXd &densityMatrixUp, const Eigen::MatrixXd &densityMatrixDn, const Eigen::MatrixXd &overlapMatrix) (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB | |
~SDFTB()=default (defined in Scine::Sparrow::dftb::SDFTB) | Scine::Sparrow::dftb::SDFTB |