#include <ScfFock.h>

Inheritance diagram for Scine::Sparrow::dftb::ScfFock:

Collaboration diagram for Scine::Sparrow::dftb::ScfFock:

Public Member Functions
	ScfFock (ZeroOrderMatricesCalculator &matricesCalculator, const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::AtomicParameterContainer &atomicPar, const DFTBCommon::DiatomicParameterContainer &diatomicPar, const Utils::DensityMatrix &densityMatrix, const Eigen::MatrixXd &energyWeightedDensityMatrix, std::vector< double > &atomicCharges, const std::vector< double > &coreCharges, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Eigen::MatrixXd &overlapMatrix, const bool &unrestrictedCalculationRunning)

void	initialize () override

void	calculateDensityDependentPart (Utils::DerivativeOrder order) override

void	calculateDensityIndependentPart (Utils::DerivativeOrder order) override

Utils::SpinAdaptedMatrix	getMatrix () const override

void	finalize (Utils::DerivativeOrder order) override

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

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

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

Protected Member Functions
int	getNumberAtoms () const

void	populationAnalysis ()

void	addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override
	adds the derivatives for the first, second atomic and second full types.

void	addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override

void	addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override

Protected Attributes
ZeroOrderMatricesCalculator &	zeroOrderMatricesCalculator_

const Utils::ElementTypeCollection &	elements_

const Utils::PositionCollection &	positions_

const DFTBCommon::AtomicParameterContainer &	atomicPar_

const DFTBCommon::DiatomicParameterContainer &	diatomicPar_

const Utils::DensityMatrix &	densityMatrix_

const Eigen::MatrixXd &	energyWeightedDensityMatrix_

std::vector< double > &	atomicCharges_

const std::vector< double > &	coreCharges_

const Utils::AtomsOrbitalsIndexes &	aoIndexes_

const Eigen::MatrixXd &	overlapMatrix_

const bool &	unrestrictedCalculationRunning_

SDFTB	spinDFTB

Eigen::MatrixXd	HXoverS_

Eigen::MatrixXd	H0_

Eigen::MatrixXd	correctionToFock

std::vector< std::shared_ptr < Utils::AdditiveElectronicContribution > >	densityDependentContributions_

std::vector< std::shared_ptr < Utils::AdditiveElectronicContribution > >	densityIndependentContributions_

Detailed Description

Implementation of FockMatrixCalculator for SCF-type DFTB methods.

Member Function Documentation

void Scine::Sparrow::dftb::ScfFock::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::dftb::ScfFock::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:

src/Sparrow/Sparrow/Implementations/Dftb/Utils/ScfFock.h
src/Sparrow/Sparrow/Implementations/Dftb/Utils/ScfFock.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation