dftfe::internal Namespace Reference

Functions
template<dftfe::utils::MemorySpace memorySpace>
void	fillRhoVector (const dftfe::uInt numQuadPoints, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinDown, dftfe::utils::MemoryStorage< double, memorySpace > &rhoVector)
template<dftfe::utils::MemorySpace memorySpace>
void	fillRhoSigmaVector (const dftfe::uInt numQuadPoints, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &gradDensitySpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &gradDensitySpinDown, dftfe::utils::MemoryStorage< double, memorySpace > &rhoVector, dftfe::utils::MemoryStorage< double, memorySpace > &sigmaVector)
template<dftfe::utils::MemorySpace memorySpace>
void	fillRhoSigmaTauVector (const dftfe::uInt numQuadPoints, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &densitySpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &gradDensitySpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &gradDensitySpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &tauSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &tauSpinDown, dftfe::utils::MemoryStorage< double, memorySpace > &rhoVector, dftfe::utils::MemoryStorage< double, memorySpace > &sigmaVector, dftfe::utils::MemoryStorage< double, memorySpace > &tauVector, const double rhoThreshold, const double sigmaThreshold, const double tauThreshold)
template<dftfe::utils::MemorySpace memorySpace>
void	computeVeffJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &phiVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, dftfe::utils::MemoryStorage< double, memorySpace > &VeffJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	computeVeffBeffJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &phiVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVectorSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVectorSpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVectorSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVectorSpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &magAxis, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, dftfe::utils::MemoryStorage< double, memorySpace > &VeffJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffxJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffyJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffzJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	computeInvJacderExcWithSigmaTimesGradRhoJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int spinIndex, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinIndex, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoOtherSpinIndex, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesGradRhoJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	computeInvJacderExcWithSigmaTimesGradRhoMagJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int spinIndex, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &magAxis, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinDown, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesGradRhoJxW, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagXTimesGradRhoJxWHost, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagYTimesGradRhoJxWHost, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagZTimesGradRhoJxWHost)
template<dftfe::utils::MemorySpace memorySpace>
void	computeHalfInvJacinvJacderExcWithTauJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, dftfe::utils::MemoryStorage< double, memorySpace > &invJacinvJacderExcWithTauJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	computeKPointDependenderExcWithTauJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int cellsTypeFlag, const dftfe::uInt offset, const dftfe::utils::MemoryStorage< double, memorySpace > &kPointCoordinate, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, dftfe::utils::MemoryStorage< double, memorySpace > &halfKSquareTimesDerExcwithTauJxW, dftfe::utils::MemoryStorage< double, memorySpace > &invJacKpointTimesderExcwithTauJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	computeCellHamiltonianMatrixNonCollinearFromBlocks (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt nDofsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixRealBlock, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixImagBlock, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBZBlockNonCollin, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBYBlockNonCollin, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBXBlockNonCollin, dftfe::utils::MemoryStorage< std::complex< double >, memorySpace > &cellHamiltonianMatrix)

Function Documentation

computeCellHamiltonianMatrixNonCollinearFromBlocks()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeCellHamiltonianMatrixNonCollinearFromBlocks	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	nDofsPerCell,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tempHamMatrixRealBlock,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tempHamMatrixImagBlock,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tempHamMatrixBZBlockNonCollin,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tempHamMatrixBYBlockNonCollin,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tempHamMatrixBXBlockNonCollin,
		dftfe::utils::MemoryStorage< std::complex< double >, memorySpace > &	cellHamiltonianMatrix )

computeHalfInvJacinvJacderExcWithTauJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeHalfInvJacinvJacderExcWithTauJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::Int	cellsTypeFlag,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	invJacobianEntries,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacinvJacderExcWithTauJxW )

computeInvJacderExcWithSigmaTimesGradRhoJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeInvJacderExcWithSigmaTimesGradRhoJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::Int	spinIndex,
		const dftfe::Int	cellsTypeFlag,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	invJacobianEntries,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradientRhoSpinIndex,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradientRhoOtherSpinIndex,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacderExcWithSigmaTimesGradRhoJxW )

computeInvJacderExcWithSigmaTimesGradRhoMagJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeInvJacderExcWithSigmaTimesGradRhoMagJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::Int	spinIndex,
		const dftfe::Int	cellsTypeFlag,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	magAxis,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	invJacobianEntries,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradientRhoSpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradientRhoSpinDown,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacderExcWithSigmaTimesGradRhoJxW,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacderExcWithSigmaTimesMagXTimesGradRhoJxWHost,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacderExcWithSigmaTimesMagYTimesGradRhoJxWHost,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacderExcWithSigmaTimesMagZTimesGradRhoJxWHost )

computeKPointDependenderExcWithTauJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeKPointDependenderExcWithTauJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::Int	cellsTypeFlag,
		const dftfe::uInt	offset,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	kPointCoordinate,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	invJacobianEntries,
		dftfe::utils::MemoryStorage< double, memorySpace > &	halfKSquareTimesDerExcwithTauJxW,
		dftfe::utils::MemoryStorage< double, memorySpace > &	invJacKpointTimesderExcwithTauJxW )

computeVeffBeffJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeVeffBeffJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	phiVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVectorSpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVectorSpinDown,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVectorSpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVectorSpinDown,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	magAxis,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		dftfe::utils::MemoryStorage< double, memorySpace > &	VeffJxW,
		dftfe::utils::MemoryStorage< double, memorySpace > &	BeffxJxW,
		dftfe::utils::MemoryStorage< double, memorySpace > &	BeffyJxW,
		dftfe::utils::MemoryStorage< double, memorySpace > &	BeffzJxW )

computeVeffJxWEntries()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::computeVeffJxWEntries	(	const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const dftfe::uInt	numQuadsPerCell,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	phiVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdecVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	pdexVector,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	jxwVector,
		dftfe::utils::MemoryStorage< double, memorySpace > &	VeffJxW )

fillRhoSigmaTauVector()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::fillRhoSigmaTauVector	(	const dftfe::uInt	numQuadPoints,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinDown,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradDensitySpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradDensitySpinDown,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tauSpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	tauSpinDown,
		dftfe::utils::MemoryStorage< double, memorySpace > &	rhoVector,
		dftfe::utils::MemoryStorage< double, memorySpace > &	sigmaVector,
		dftfe::utils::MemoryStorage< double, memorySpace > &	tauVector,
		const double	rhoThreshold,
		const double	sigmaThreshold,
		const double	tauThreshold )

fillRhoSigmaVector()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::fillRhoSigmaVector	(	const dftfe::uInt	numQuadPoints,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinDown,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradDensitySpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	gradDensitySpinDown,
		dftfe::utils::MemoryStorage< double, memorySpace > &	rhoVector,
		dftfe::utils::MemoryStorage< double, memorySpace > &	sigmaVector )

fillRhoVector()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::internal::fillRhoVector	(	const dftfe::uInt	numQuadPoints,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinUp,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	densitySpinDown,
		dftfe::utils::MemoryStorage< double, memorySpace > &	rhoVector )