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• calculate() : Scine::Sparrow::CalculationHandler , Scine::Sparrow::TDDFTBCalculator , Scine::Sparrow::GenericMethodWrapper , Scine::Sparrow::nddo::multipole::MultipoleMultipoleInteractionContainer , Scine::Sparrow::nddo::multipole::MultipoleMultipoleTerm , Scine::Sparrow::CISLinearResponseTimeDependentCalculator , Scine::Sparrow::nddo::OneElectronMatrix , Scine::Sparrow::OrbitalSteeringCalculator , Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod > , Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod > , Scine::Sparrow::PostScfCorrections , Scine::Sparrow::RealTimeSpectroscopy::IRCalculator , Scine::Sparrow::nddo::multipole::MultipoleMultipoleInteraction , Scine::Sparrow::RealTimeSpectroscopy::UvVisCalculator
• calculateAsym() : Scine::Sparrow::nddo::multipole::Local2c2eMatrix< O >
• calculateAtomicTransitionChargeMatrices() : Scine::Sparrow::TransitionChargesCalculator
• calculateDifferentAtomsBlock() : Scine::Sparrow::nddo::OneElectronMatrix
• calculateDifferentAtomsBlocks() : Scine::Sparrow::nddo::OneElectronMatrix
• calculateElectronicEnergy() : Scine::Sparrow::dftb::SecondOrderFock , Scine::Sparrow::dftb::ThirdOrderFock
• calculateGuessAtNewPosition() : Scine::Sparrow::RealTimeSpectroscopy::GuessPropagator
• calculateImpl() : Scine::Sparrow::GenericMethodWrapper
• calculateMORestrictedAtomicChargeMatrices() : Scine::Sparrow::TransitionChargesCalculator
• calculateOverlap() : Scine::Sparrow::nddo::OverlapMatrix
• calculateRepulsion() : Scine::Sparrow::nddo::AM1RepulsionEnergy , Scine::Sparrow::nddo::MNDORepulsionEnergy , Scine::Sparrow::nddo::PM6RepulsionEnergy
• calculateRestrictedTransitionChargeMatrices() : Scine::Sparrow::TransitionChargesCalculator
• calculateSameAtomBlock() : Scine::Sparrow::nddo::OneElectronMatrix
• calculateSameAtomBlocks() : Scine::Sparrow::nddo::OneElectronMatrix
• calculateSym() : Scine::Sparrow::nddo::multipole::Local2c2eMatrix< O >
• calculateUnrestrictedTransitionChargeMatrices() : Scine::Sparrow::TransitionChargesCalculator
• CalculationHandler() : Scine::Sparrow::CalculationHandler
• ChargeSeparationParameter() : Scine::Sparrow::nddo::multipole::ChargeSeparationParameter
• CISData() : Scine::Sparrow::CISData
• CISLinearResponseTimeDependentCalculator() : Scine::Sparrow::CISLinearResponseTimeDependentCalculator
• CISPseudoDensityBuilder() : Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
• CISSigmaVectorEvaluator() : Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness >
• clear() : Scine::Sparrow::nddo::OneCenterIntegralContainer , Scine::Sparrow::nddo::ElementPairParameters
• collect() : Scine::Sparrow::dftb::ParameterSet
• CommandLineOptions() : Scine::Sparrow::CommandLineOptions
• computeFromExponents() : Scine::Sparrow::nddo::multipole::ChargeSeparationParameter
• constructH0S() : Scine::Sparrow::dftb::ZeroOrderMatricesCalculator
• constructOrbitals() : Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
• create() : Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod > , Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >
• createSTOBlock() : Scine::Sparrow::GTODipoleMatrixBlock