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::ZeroOrderFock, including all inherited members.
addDensityDependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final | Scine::Sparrow::dftb::ZeroOrderFock | |
Scine::Utils::ElectronicContributionCalculator::addDensityDependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0 | Scine::Utils::ElectronicContributionCalculator | pure virtual |
addDensityIndependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final | Scine::Sparrow::dftb::ZeroOrderFock | |
Scine::Utils::ElectronicContributionCalculator::addDensityIndependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0 | Scine::Utils::ElectronicContributionCalculator | pure virtual |
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | |
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | |
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | |
calculateDensityDependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | virtual |
calculateDensityIndependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | virtual |
calculateElectronicEnergy() const override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | |
finalize(Utils::DerivativeOrder) override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | inlinevirtual |
getMatrix() const override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | |
initialize() override (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | virtual |
ZeroOrderFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::SingleParticleEnergies &singleParticleEnergies, const Eigen::MatrixXd &energyWeightedDensityMatrix, const int &nElectrons) (defined in Scine::Sparrow::dftb::ZeroOrderFock) | Scine::Sparrow::dftb::ZeroOrderFock | explicit |