Class Scine::Sparrow::dftb::ScfFock

class ScfFock : public ElectronicContributionCalculator

Implementation of FockMatrixCalculator for SCF-type DFTB methods.

Subclassed by Scine::Sparrow::dftb::SecondOrderFock, Scine::Sparrow::dftb::ThirdOrderFock

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.

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.

Protected Functions

void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const

adds the derivatives for the first, second atomic and second full types.