Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Scine::Sparrow::dftb::DFTB3 Member List

This is the complete list of members for Scine::Sparrow::dftb::DFTB3, 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
calculateGammaMatrix() const (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3
calculateSpinConstantVector() const (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3
canCalculateSecondDerivatives() const Scine::Utils::LcaoMethod
convergedCalculation(Core::Log &log, Utils::Derivative d=Utils::Derivative::First)Scine::Utils::ScfMethod
DFTB3() (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3
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() const (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3
getNumberIterations() const Scine::Utils::ScfMethod
getPositions() const Scine::Utils::LcaoMethod
getSingleParticleEnergies() const Scine::Utils::LcaoMethod
initialize() overrideScine::Utils::ScfMethodvirtual
initializeFromParameterPath(const std::string &path) (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3
initializeStructure(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions)Scine::Utils::LcaoMethod
initializeStructure(const Utils::ElementTypeCollection &elements)Scine::Utils::LcaoMethod
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
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
solvesOnlyOccupiedManifold() const Scine::Utils::LcaoMethod
~DFTB3() override (defined in Scine::Sparrow::dftb::DFTB3)Scine::Sparrow::dftb::DFTB3