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

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

addElectronicContribution(std::shared_ptr< Utils::AdditiveElectronicContribution > contribution)=0Scine::Sparrow::GenericMethodWrapperpure virtual
applySettings()Scine::Sparrow::GenericMethodWrapperprotectedvirtual
assembleResults(const std::string &description) (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotectedvirtual
calculate(std::string description) finalScine::Sparrow::GenericMethodWrapper
calculateImpl(Utils::Derivative requiredDerivative)=0Scine::Sparrow::GenericMethodWrapperprotectedpure virtual
canCalculateAnalyticalHessian() const (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotectedvirtual
checkBasicSettings() (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
clone() constScine::Utils::CloneInterface< Utils::Abstract< GenericMethodWrapper >, Core::Calculator >
dipoleCalculator_ (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
dipoleMatrixCalculator_ (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
generateWavefunctionInformation(const std::string &filename) final (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrappervirtual
generateWavefunctionInformation(std::ostream &out) final (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrappervirtual
GenericMethodWrapper()Scine::Sparrow::GenericMethodWrapper
GenericMethodWrapper(const GenericMethodWrapper &rhs)Scine::Sparrow::GenericMethodWrapper
getAtomicGtosMap() const Scine::Sparrow::GenericMethodWrapper
getDensityMatrixGuess() const =0Scine::Sparrow::GenericMethodWrapperpure virtual
getLcaoMethod()=0Scine::Sparrow::GenericMethodWrapperpure virtual
getLcaoMethod() const =0 (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperpure virtual
getPositions() const finalScine::Sparrow::GenericMethodWrappervirtual
getRequiredProperties() const finalScine::Sparrow::GenericMethodWrapper
getState() const final (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrappervirtual
getStoNGExpansionPath() const Scine::Sparrow::GenericMethodWrapper
getStructure() const finalScine::Sparrow::GenericMethodWrappervirtual
getZPVEInclusion() const =0 (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotectedpure virtual
highestDerivativeRequired() const Scine::Sparrow::GenericMethodWrapperprotected
initialize()=0Scine::Sparrow::GenericMethodWrapperprotectedpure virtual
loadState(std::shared_ptr< Core::State > state) override (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapper
Scine::Core::WavefunctionOutputGenerator::loadState(std::shared_ptr< State > state)=0Scine::Core::StateHandableObjectpure virtual
modifyPositions(Utils::PositionCollection newPositions) finalScine::Sparrow::GenericMethodWrappervirtual
possibleProperties() const override (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapper
requiredProperties_ (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
results() finalScine::Sparrow::GenericMethodWrapper
results() const finalScine::Sparrow::GenericMethodWrapper
results_ (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
setRequiredProperties(const Utils::PropertyList &requiredProperties) finalScine::Sparrow::GenericMethodWrapper
setStructure(const Utils::AtomCollection &structure) finalScine::Sparrow::GenericMethodWrappervirtual
settings() finalScine::Sparrow::GenericMethodWrappervirtual
settings() const finalScine::Sparrow::GenericMethodWrappervirtual
settings_ (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotected
StateHandableObject()=defaultScine::Core::StateHandableObject
successfulCalculation() const =0 (defined in Scine::Sparrow::GenericMethodWrapper)Scine::Sparrow::GenericMethodWrapperprotectedpure virtual
supportsMethodFamily(const std::string &methodFamily) const finalScine::Sparrow::GenericMethodWrapper
~GenericMethodWrapper() overrideScine::Sparrow::GenericMethodWrapper
~StateHandableObject()=defaultScine::Core::StateHandableObjectvirtual