Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::FockMatrix Class Referencefinal
Inheritance diagram for Scine::Sparrow::nddo::FockMatrix:
Inheritance graph
Collaboration diagram for Scine::Sparrow::nddo::FockMatrix:
Collaboration graph

Public Member Functions

 FockMatrix (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const Utils::DensityMatrix &densityMatrix, const OneCenterIntegralContainer &oneCIntegrals, const ElementParameters &elementPar, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Utils::OverlapCalculator &overlapCalculator, const bool &unrestrictedCalculationRunning)
 
void initialize () override
 
void calculateDensityIndependentPart (Utils::DerivativeOrder order) override
 
void calculateDensityDependentPart (Utils::DerivativeOrder order) override
 
void finalize (Utils::DerivativeOrder order) override
 
Utils::SpinAdaptedMatrix getMatrix () const override
 
double calculateElectronicEnergy () const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override
 
const OneElectronMatrix & getOneElectronMatrix () const
 
const TwoElectronMatrix & getTwoElectronMatrix () const
 
const std::vector
< std::shared_ptr
< Utils::AdditiveElectronicContribution > > & 		getDensityDependentContributions () const
 
const std::vector
< std::shared_ptr
< Utils::AdditiveElectronicContribution > > & 		getDensityIndependentContributions () const
 
void addDensityDependentElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final
 
void addDensityIndependentElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final
 
void clearElectronicContributions ()
 
void eraseElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution)
 
- Public Member Functions inherited from Scine::Utils::ElectronicContributionCalculator
virtual void addDensityDependentElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)=0
 
virtual void addDensityIndependentElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)=0
 

Member Function Documentation

void Scine::Sparrow::nddo::FockMatrix::addDensityDependentElectronicContribution ( std::shared_ptr< Utils::AdditiveElectronicContribution >  contribution)
final

This function adds an additive electronic contribution to the Hamiltonian that will be evaluated each SCF iteration.

void Scine::Sparrow::nddo::FockMatrix::addDensityIndependentElectronicContribution ( std::shared_ptr< Utils::AdditiveElectronicContribution >  contribution)
final

This function adds an additive electronic contribution to the Hamiltonian that will be evaluated once per single-point calculation.

The documentation for this class was generated from the following files: