Scine::Sparrow  3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::DFTB3 Class Reference
Inheritance diagram for Scine::Sparrow::dftb::DFTB3:
Inheritance graph
Collaboration diagram for Scine::Sparrow::dftb::DFTB3:
Collaboration graph

Public Member Functions

void initializeFromParameterPath (const std::string &path)
 
std::shared_ptr< DFTBCommon > getInitializer () const
 
Eigen::MatrixXd calculateGammaMatrix () const
 
std::shared_ptr< Eigen::VectorXd > calculateSpinConstantVector () const
 
- Public Member Functions inherited from Scine::Utils::ScfMethod
void initialize () override
 
void calculate (Utils::Derivative d, Core::Log &log) override
 
void addModifier (std::shared_ptr< ScfModifier > modifier, int priority=5)
 
void removeModifier (const std::shared_ptr< ScfModifier > &modifier)
 
void convergedCalculation (Core::Log &log, Utils::Derivative d=Utils::Derivative::First)
 
int getNumberIterations () const
 
void setConvergenceCriteria (ConvergenceChecker::Thresholds c)
 
auto getConvergenceThreshold () const -> ConvergenceChecker::Thresholds
 
void resetConvergenceCheck ()
 
void reinitializeDensityMatrixGuess ()
 
DensityMatrix getDensityMatrixGuess () const
 
void evaluateDensity (Utils::Derivative derivativeOrder)
 
- Public Member Functions inherited from Scine::Utils::LcaoMethod
bool basisSetIsOrthogonal () const
 
bool solvesOnlyOccupiedManifold () const
 
double getHomoLumoGap () const
 
const AtomsOrbitalsIndexes & getAtomsOrbitalsIndexesHolder () const
 
const SingleParticleEnergies & getSingleParticleEnergies () const
 
const
LcaoUtils::ElectronicOccupation & 		getElectronicOccupation () const
 
void setElectronicOccupationGenerator (std::unique_ptr< LcaoUtils::ElectronicOccupationGenerator > &&electronicOccupationSetter)
 
void addElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)
 
void initializeStructure (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions)
 
void initializeStructure (const Utils::ElementTypeCollection &elements)
 
void setPositions (Utils::PositionCollection positions)
 
const Utils::PositionCollection & getPositions () const
 
const Utils::GradientCollection & getGradients () const
 
const
Utils::AtomicSecondDerivativeCollection & 		getAtomicSecondDerivatives () const
 
const
Utils::FullSecondDerivativeCollection & 		getFullSecondDerivatives () const
 
const
Utils::ElementTypeCollection & 		getElementTypes () const
 
bool canCalculateSecondDerivatives () const
 
const Utils::BondOrderCollection & getBondOrderCollection () const
 
double getEnergy () const
 
void setEnergy (double energy)
 

Additional Inherited Members

- Protected Member Functions inherited from Scine::Utils::LcaoMethod
void resizeLcaoMethodMatrices ()
 
void resizeRealTimeMethodMembers ()
 
The documentation for this class was generated from the following files: