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

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

applyRawParameters(const Utils::ElementTypeCollection &elements)Scine::Sparrow::nddo::NDDOInitializer
getAtomsOrbitalsIndexes() const override (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getBasisFunctions() const (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getCoreCharges() const override (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getElementPairParameters() (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getElementParameters() (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getNumberElectronsForUnchargedSpecies() const override (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getOneCenterIntegrals() (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer
getRawParameters()Scine::Sparrow::nddo::NDDOInitializer
getRawParameters() const Scine::Sparrow::nddo::NDDOInitializer
initialize(const Utils::ElementTypeCollection &elements) overrideScine::Sparrow::nddo::NDDOInitializervirtual
NDDOInitializer(BasisFunctions basisFunctions=BasisFunctions::spd, bool hasDiatomicParameters=true) (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializerinlineexplicit
readParameters(const std::string &parameterPath)Scine::Sparrow::nddo::NDDOInitializer
saveParameters(const std::string &fileName)Scine::Sparrow::nddo::NDDOInitializer
unrestrictedCalculationPossible() const override (defined in Scine::Sparrow::nddo::NDDOInitializer)Scine::Sparrow::nddo::NDDOInitializer