Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::ThirdOrderFock Member List

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

addDensityDependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) finalScine::Sparrow::dftb::ScfFock
Scine::Utils::ElectronicContributionCalculator::addDensityDependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0Scine::Utils::ElectronicContributionCalculatorpure virtual
addDensityIndependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) finalScine::Sparrow::dftb::ScfFock
Scine::Utils::ElectronicContributionCalculator::addDensityIndependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0Scine::Utils::ElectronicContributionCalculatorpure virtual
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const overrideScine::Sparrow::dftb::ThirdOrderFock
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override (defined in Scine::Sparrow::dftb::ThirdOrderFock)Scine::Sparrow::dftb::ThirdOrderFock
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override (defined in Scine::Sparrow::dftb::ThirdOrderFock)Scine::Sparrow::dftb::ThirdOrderFock
aoIndexes_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
atomicCharges_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
atomicPar_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
calculateDensityDependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockvirtual
calculateDensityIndependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockvirtual
calculateElectronicEnergy() const overrideScine::Sparrow::dftb::ThirdOrderFock
coreCharges_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
correctionToFock (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
densityDependentContributions_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
densityIndependentContributions_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
densityMatrix_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
diatomicPar_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
elements_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
energyWeightedDensityMatrix_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
finalize(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockvirtual
gammah(int a, int b, Value1DType< O > &gamma, Value1DType< O > &Gab, Value1DType< O > &Gba) const (defined in Scine::Sparrow::dftb::ThirdOrderFock)Scine::Sparrow::dftb::ThirdOrderFock
getGammaMatrix() const (defined in Scine::Sparrow::dftb::ThirdOrderFock)Scine::Sparrow::dftb::ThirdOrderFock
getMatrix() const override (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFock
getNumberAtoms() const (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockinlineprotected
H0_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
hFactor(double Ua, double Ub, const Value1DType< O > &R, Value1DType< O > &h, Value1DType< O > &dhdU) const (defined in Scine::Sparrow::dftb::ThirdOrderFock)Scine::Sparrow::dftb::ThirdOrderFock
HXoverS_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
initialize() overrideScine::Sparrow::dftb::ThirdOrderFockvirtual
overlapMatrix_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
populationAnalysis() (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
positions_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
ScfFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::AtomicParameterContainer &atomicPar, const DFTBCommon::DiatomicParameterContainer &diatomicPar, const Utils::DensityMatrix &densityMatrix, const Eigen::MatrixXd &energyWeightedDensityMatrix, std::vector< double > &atomicCharges, const std::vector< double > &coreCharges, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Eigen::MatrixXd &overlapMatrix, const bool &unrestrictedCalculationRunning) (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockexplicit
spinDFTB (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
ThirdOrderFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::AtomicParameterContainer &atomicPar, const DFTBCommon::DiatomicParameterContainer &diatomicPar, const Utils::DensityMatrix &densityMatrix, const Eigen::MatrixXd &energyWeightedDensityMatrix, std::vector< double > &atomicCharges, const std::vector< double > &coreCharges, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Eigen::MatrixXd &overlapMatrix, const bool &unrestrictedCalculationRunning)Scine::Sparrow::dftb::ThirdOrderFockexplicit
unrestrictedCalculationRunning_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected
zeroOrderMatricesCalculator_ (defined in Scine::Sparrow::dftb::ScfFock)Scine::Sparrow::dftb::ScfFockprotected