Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::FockMatrix Member List

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

addDensityDependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) finalScine::Sparrow::nddo::FockMatrix
Scine::Utils::ElectronicContributionCalculator::addDensityDependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0Scine::Utils::ElectronicContributionCalculatorpure virtual
addDensityIndependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) finalScine::Sparrow::nddo::FockMatrix
Scine::Utils::ElectronicContributionCalculator::addDensityIndependentElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)=0Scine::Utils::ElectronicContributionCalculatorpure virtual
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
calculateDensityDependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrixvirtual
calculateDensityIndependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrixvirtual
calculateElectronicEnergy() const override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
clearElectronicContributions() (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
eraseElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
finalize(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrixvirtual
FockMatrix(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const Utils::DensityMatrix &densityMatrix, const OneCenterIntegralContainer &oneCIntegrals, const ElementParameters &elementPar, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Utils::OverlapCalculator &overlapCalculator, const bool &unrestrictedCalculationRunning) (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
getDensityDependentContributions() const (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
getDensityIndependentContributions() const (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
getMatrix() const override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
getOneElectronMatrix() const (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
getTwoElectronMatrix() const (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix
initialize() override (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrixvirtual
~FockMatrix() final (defined in Scine::Sparrow::nddo::FockMatrix)Scine::Sparrow::nddo::FockMatrix