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Scine::Sparrow
3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow
3.1.0
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::ScfFock, including all inherited members.
| addDensityDependentElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final | Scine::Sparrow::dftb::ScfFock | |
| 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::ScfFock | |
| 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 | Scine::Sparrow::dftb::ScfFock | protected |
| addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| aoIndexes_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| atomicCharges_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| atomicPar_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| calculateDensityDependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | virtual |
| calculateDensityIndependentPart(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | virtual |
| coreCharges_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| correctionToFock (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| densityDependentContributions_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| densityIndependentContributions_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| densityMatrix_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| diatomicPar_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| elements_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| energyWeightedDensityMatrix_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| finalize(Utils::DerivativeOrder order) override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | virtual |
| getMatrix() const override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | |
| getNumberAtoms() const (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | inlineprotected |
| H0_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| HXoverS_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| initialize() override (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | virtual |
| overlapMatrix_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| populationAnalysis() (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| positions_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| 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::ScfFock | explicit |
| spinDFTB (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| unrestrictedCalculationRunning_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
| zeroOrderMatricesCalculator_ (defined in Scine::Sparrow::dftb::ScfFock) | Scine::Sparrow::dftb::ScfFock | protected |
1.8.5 
