Class Scine::Sparrow::dftb::ZeroOrderFock

class ZeroOrderFock : public ElectronicContributionCalculator

Implementation of FockMatrixCalculator for DFTB0.

Public Functions

void addDensityDependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution)

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

At zero order no SCF is done. This just calls the density independent version

void addDensityIndependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution)

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