dftfe::internalEnergy Namespace Reference

Functions
template<typename T>
double	computeFieldTimesDensity (const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const std::map< dealii::CellId, std::vector< double > > &fieldValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValues)
template<typename T>
double	computeFieldTimesDensityResidual (const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const std::map< dealii::CellId, std::vector< double > > &fieldValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValuesIn, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValuesOut)
template<typename T>
double	computeFieldTimesDensity (const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &fieldValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValues)
template<typename T>
double	computeFieldTimesDensityResidual (const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &fieldValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValuesIn, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &densityQuadValuesOut)
void	printEnergy (const double bandEnergy, const double totalkineticEnergy, const double totalexchangeEnergy, const double totalcorrelationEnergy, const double totalElectrostaticEnergy, const double dispersionEnergy, const double totalEnergy, const unsigned int numberAtoms, const dealii::ConditionalOStream &pcout, const bool reproducibleOutput, const bool isPseudo, const unsigned int verbosity, const dftParameters &dftParams)
double	localBandEnergy (const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const std::vector< double > &kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const double TVal, const unsigned int spinPolarized, const dealii::ConditionalOStream &scout, const MPI_Comm &interpoolcomm, const unsigned int lowerBoundKindex, const unsigned int verbosity, const dftParameters &dftParams)
double	nuclearElectrostaticEnergyLocal (const distributedCPUVec< double > &phiTotRhoOut, const std::vector< std::vector< double > > &localVselfs, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const dealii::DoFHandler< 3 > &dofHandlerElectrostatic, const dealii::Quadrature< 3 > &quadratureElectrostatic, const dealii::Quadrature< 3 > &quadratureSmearedCharge, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const bool smearedNuclearCharges=false)
double	nuclearElectrostaticEnergyResidualLocal (const distributedCPUVec< double > &phiTotRhoIn, const distributedCPUVec< double > &phiTotRhoOut, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const dealii::DoFHandler< 3 > &dofHandlerElectrostatic, const dealii::Quadrature< 3 > &quadratureSmearedCharge, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const bool smearedNuclearCharges=false)
double	computeRepulsiveEnergy (const std::vector< std::vector< double > > &atomLocationsAndCharge, const bool isPseudopotential)

Function Documentation

computeFieldTimesDensity() [1/2]

template<typename T>

double dftfe::internalEnergy::computeFieldTimesDensity	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	quadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	fieldValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValues )

computeFieldTimesDensity() [2/2]

template<typename T>

double dftfe::internalEnergy::computeFieldTimesDensity	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	quadratureId,
		const std::map< dealii::CellId, std::vector< double > > &	fieldValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValues )

computeFieldTimesDensityResidual() [1/2]

template<typename T>

double dftfe::internalEnergy::computeFieldTimesDensityResidual	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	quadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	fieldValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValuesIn,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValuesOut )

computeFieldTimesDensityResidual() [2/2]

template<typename T>

double dftfe::internalEnergy::computeFieldTimesDensityResidual	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< T, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	quadratureId,
		const std::map< dealii::CellId, std::vector< double > > &	fieldValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValuesIn,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	densityQuadValuesOut )

computeRepulsiveEnergy()

double dftfe::internalEnergy::computeRepulsiveEnergy	(	const std::vector< std::vector< double > > &	atomLocationsAndCharge,
		const bool	isPseudopotential )

localBandEnergy()

double dftfe::internalEnergy::localBandEnergy	(	const std::vector< std::vector< double > > &	eigenValues,
		const std::vector< std::vector< double > > &	partialOccupancies,
		const std::vector< double > &	kPointWeights,
		const double	fermiEnergy,
		const double	fermiEnergyUp,
		const double	fermiEnergyDown,
		const double	TVal,
		const unsigned int	spinPolarized,
		const dealii::ConditionalOStream &	scout,
		const MPI_Comm &	interpoolcomm,
		const unsigned int	lowerBoundKindex,
		const unsigned int	verbosity,
		const dftParameters &	dftParams )

nuclearElectrostaticEnergyLocal()

double dftfe::internalEnergy::nuclearElectrostaticEnergyLocal	(	const distributedCPUVec< double > &	phiTotRhoOut,
		const std::vector< std::vector< double > > &	localVselfs,
		const std::map< dealii::CellId, std::vector< double > > &	smearedbValues,
		const std::map< dealii::CellId, std::vector< unsigned int > > &	smearedbNonTrivialAtomIds,
		const dealii::DoFHandler< 3 > &	dofHandlerElectrostatic,
		const dealii::Quadrature< 3 > &	quadratureElectrostatic,
		const dealii::Quadrature< 3 > &	quadratureSmearedCharge,
		const std::map< dealii::types::global_dof_index, double > &	atomElectrostaticNodeIdToChargeMap,
		const bool	smearedNuclearCharges = false )

nuclearElectrostaticEnergyResidualLocal()

double dftfe::internalEnergy::nuclearElectrostaticEnergyResidualLocal	(	const distributedCPUVec< double > &	phiTotRhoIn,
		const distributedCPUVec< double > &	phiTotRhoOut,
		const std::map< dealii::CellId, std::vector< double > > &	smearedbValues,
		const std::map< dealii::CellId, std::vector< unsigned int > > &	smearedbNonTrivialAtomIds,
		const dealii::DoFHandler< 3 > &	dofHandlerElectrostatic,
		const dealii::Quadrature< 3 > &	quadratureSmearedCharge,
		const std::map< dealii::types::global_dof_index, double > &	atomElectrostaticNodeIdToChargeMap,
		const bool	smearedNuclearCharges = false )

printEnergy()

void dftfe::internalEnergy::printEnergy	(	const double	bandEnergy,
		const double	totalkineticEnergy,
		const double	totalexchangeEnergy,
		const double	totalcorrelationEnergy,
		const double	totalElectrostaticEnergy,
		const double	dispersionEnergy,
		const double	totalEnergy,
		const unsigned int	numberAtoms,
		const dealii::ConditionalOStream &	pcout,
		const bool	reproducibleOutput,
		const bool	isPseudo,
		const unsigned int	verbosity,
		const dftParameters &	dftParams )