Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::PM6Method Member List

This is the complete list of members for Scine::Sparrow::nddo::PM6Method, including all inherited members.

addElectronicContribution(std::shared_ptr< AdditiveElectronicContribution > contribution)Scine::Utils::LcaoMethod
addModifier(std::shared_ptr< ScfModifier > modifier, int priority=5)Scine::Utils::ScfMethod
basisSetIsOrthogonal() const Scine::Utils::LcaoMethod
calculate(Utils::Derivative d, Core::Log &log) overrideScine::Utils::ScfMethodvirtual
canCalculateSecondDerivatives() const Scine::Utils::LcaoMethod
convergedCalculation(Core::Log &log, Utils::Derivative d=Utils::Derivative::First)Scine::Utils::ScfMethod
evaluateDensity(Utils::Derivative derivativeOrder)Scine::Utils::ScfMethod
getAtomicSecondDerivatives() const Scine::Utils::LcaoMethod
getAtomsOrbitalsIndexesHolder() const Scine::Utils::LcaoMethod
getBondOrderCollection() const Scine::Utils::LcaoMethod
getConvergenceThreshold() const -> ConvergenceChecker::ThresholdsScine::Utils::ScfMethod
getDensityMatrixGuess() const Scine::Utils::ScfMethod
getElectronicOccupation() const Scine::Utils::LcaoMethod
getElementTypes() const Scine::Utils::LcaoMethod
getEnergy() const Scine::Utils::LcaoMethod
getFullSecondDerivatives() const Scine::Utils::LcaoMethod
getGradients() const Scine::Utils::LcaoMethod
getHomoLumoGap() const Scine::Utils::LcaoMethod
getInitializer() (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Methodinline
getInitializer() const (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Methodinline
getNumberIterations() const Scine::Utils::ScfMethod
getOneElectronMatrix() const (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Method
getPositions() const Scine::Utils::LcaoMethod
getRawParameters()Scine::Sparrow::nddo::PM6Method
getRawParameters() const Scine::Sparrow::nddo::PM6Method
getSingleParticleEnergies() const Scine::Utils::LcaoMethod
getTwoElectronMatrix() const (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Method
initialize() overrideScine::Utils::ScfMethodvirtual
initializeStructure(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions)Scine::Utils::LcaoMethod
initializeStructure(const Utils::ElementTypeCollection &elements)Scine::Utils::LcaoMethod
PM6Method() (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Method
readParameters(const std::string &parameterPath)Scine::Sparrow::nddo::PM6Method
reinitializeDensityMatrixGuess()Scine::Utils::ScfMethod
removeModifier(const std::shared_ptr< ScfModifier > &modifier)Scine::Utils::ScfMethod
resetConvergenceCheck()Scine::Utils::ScfMethod
resizeLcaoMethodMatrices()Scine::Utils::LcaoMethodprotected
resizeRealTimeMethodMembers()Scine::Utils::LcaoMethodprotected
saveParameters(const std::string &fileName)Scine::Sparrow::nddo::PM6Method
setConvergenceCriteria(ConvergenceChecker::Thresholds c)Scine::Utils::ScfMethod
setElectronicOccupationGenerator(std::unique_ptr< LcaoUtils::ElectronicOccupationGenerator > &&electronicOccupationSetter)Scine::Utils::LcaoMethod
setEnergy(double energy)Scine::Utils::LcaoMethod
setPositions(Utils::PositionCollection positions)Scine::Utils::LcaoMethod
setStructure(const Utils::AtomCollection &atoms, std::string parameterPath="")Scine::Sparrow::nddo::PM6Method
solvesOnlyOccupiedManifold() const Scine::Utils::LcaoMethod
~PM6Method() override (defined in Scine::Sparrow::nddo::PM6Method)Scine::Sparrow::nddo::PM6Method