Implementation of FockMatrixCalculator for DFTB3. It calculates the electronic contributions to the energy and their derivatives with respect to the nuclear cartesian coordinates. More...

#include <ThirdOrderFock.h>

Inheritance diagram for Scine::Sparrow::dftb::ThirdOrderFock:

Collaboration diagram for Scine::Sparrow::dftb::ThirdOrderFock:

Public Member Functions
	ThirdOrderFock (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)
	Constructor, calls the ScfFock constructor and sets zeta to 4.0.

void	initialize () override
	Calls ScfFock::initialize() and initializes the gamma, Gamma and the matrices containing the derivatives.

double	calculateElectronicEnergy () const override
	Sums up the electronic energy contributions of the zeroth, first and second order Hamiltonian corrections.

void	addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override
	calculates automatically the derivatives of the energy with respect to the nuclear cartesian coordinates.

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

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

Eigen::MatrixXd	getGammaMatrix () const

template<Utils::DerivativeOrder O>
void	gammah (int a, int b, Value1DType< O > &gamma, Value1DType< O > &Gab, Value1DType< O > &Gba) const

template<Utils::DerivativeOrder O>
void	hFactor (double Ua, double Ub, const Value1DType< O > &R, Value1DType< O > &h, Value1DType< O > &dhdU) const

Public Member Functions inherited from Scine::Sparrow::dftb::ScfFock
	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	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

Additional Inherited Members
Protected Member Functions inherited from Scine::Sparrow::dftb::ScfFock
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 inherited from Scine::Sparrow::dftb::ScfFock
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 DFTB3. It calculates the electronic contributions to the energy and their derivatives with respect to the nuclear cartesian coordinates.

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

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

Public Member Functions

Additional Inherited Members

Detailed Description