Calculates the ksdft problem total energy and its components. More...

#include <energyCalculator.h>

Public Member Functions
	energyCalculator (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpool_comm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
	Constructor.

double	computeEnergy (const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, 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 std::shared_ptr< excManager< memorySpace > > excManagerPtr, const dispersionCorrection &dispersionCorr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoInValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoOutValues, const distributedCPUVec< double > &phiTotRhoOut, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoOutValuesLpsp, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const std::vector< std::vector< double > > &localVselfs, const std::map< dealii::CellId, std::vector< double > > &pseudoLocValues, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const unsigned int numberGlobalAtoms, const unsigned int lowerBoundKindex, const unsigned int scfConverged, const bool print, const bool smearedNuclearCharges=false)

double	computeEnergyResidual (const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, const std::shared_ptr< excManager< memorySpace > > excManagerPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoInValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoOutValues, const distributedCPUVec< double > &phiTotRhoIn, const distributedCPUVec< double > &phiTotRhoOut, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const std::vector< std::vector< double > > &localVselfs, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const bool smearedNuclearCharges)

void	computeXCEnergyTermsSpinPolarized (const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr< excManager< memorySpace > > excManagerPtr, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, double &exchangeEnergy, double &correlationEnergy, double &excCorrPotentialTimesRho)

double	computeEntropicEnergy (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 bool isSpinPolarized, const bool isConstraintMagnetization, const double temperature) const

Private Attributes
const MPI_Comm	d_mpiCommParent

const MPI_Comm	mpi_communicator

const MPI_Comm	interpoolcomm

const MPI_Comm	interBandGroupComm

const dftParameters &	d_dftParams

dealii::ConditionalOStream	pcout
	parallel message stream

Detailed Description

template<dftfe::utils::MemorySpace memorySpace>
class dftfe::energyCalculator< memorySpace >

Calculates the ksdft problem total energy and its components.

Author: Sambit Das, Shiva Rudraraju, Phani Motamarri, Krishnendu Ghosh

Constructor & Destructor Documentation

◆ energyCalculator()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::energyCalculator< memorySpace >::energyCalculator	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const MPI_Comm &	interpool_comm,
		const MPI_Comm &	interBandGroupComm,
		const dftParameters &	dftParams )

Constructor.

Parameters

mpi_comm_parent	parent mpi communicator
mpi_comm_domain	mpi communicator of domain decomposition
interpool_comm	mpi interpool communicator over k points
interBandGroupComm	mpi interpool communicator over band groups

Member Function Documentation

◆ computeEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::energyCalculator< memorySpace >::computeEnergy	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtrElectro,
		const unsigned int	densityQuadratureID,
		const unsigned int	densityQuadratureIDElectro,
		const unsigned int	smearedChargeQuadratureIDElectro,
		const unsigned int	lpspQuadratureIDElectro,
		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 std::shared_ptr< excManager< memorySpace > >	excManagerPtr,
		const dispersionCorrection &	dispersionCorr,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiTotRhoInValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiTotRhoOutValues,
		const distributedCPUVec< double > &	phiTotRhoOut,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityInValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityOutValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityOutValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	rhoOutValuesLpsp,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCInRepresentationPtr,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCOutRepresentationPtr,
		const std::map< dealii::CellId, std::vector< double > > &	smearedbValues,
		const std::map< dealii::CellId, std::vector< unsigned int > > &	smearedbNonTrivialAtomIds,
		const std::vector< std::vector< double > > &	localVselfs,
		const std::map< dealii::CellId, std::vector< double > > &	pseudoLocValues,
		const std::map< dealii::types::global_dof_index, double > &	atomElectrostaticNodeIdToChargeMap,
		const unsigned int	numberGlobalAtoms,
		const unsigned int	lowerBoundKindex,
		const unsigned int	scfConverged,
		const bool	print,
		const bool	smearedNuclearCharges = false )

Computes total energy of the ksdft problem in the current state and also prints the individual components of the energy

Parameters

dofHandlerElectrostatic	p refined DoFHandler object used for re-computing the electrostatic fields using the ground state electron density. If electrostatics is not recomputed on p refined mesh, use dofHandlerElectronic for this argument.
dofHandlerElectronic	DoFHandler object on which the electrostatics for the eigen solve are computed.
quadratureElectrostatic	qudarature object for dofHandlerElectrostatic.
quadratureElectronic	qudarature object for dofHandlerElectronic.
eigenValues	eigenValues for each k point.
kPointWeights
fermiEnergy
funcX	exchange functional object.
funcC	correlation functional object.
phiTotRhoIn	nodal vector field of total electrostatic potential using input electron density to an eigensolve. This vector field is based on dofHandlerElectronic.
phiTotRhoOut	nodal vector field of total electrostatic potential using output electron density to an eigensolve. This vector field is based on dofHandlerElectrostatic.
rhoInValues	cell quadrature data of input electron density to an eigensolve. This data must correspond to quadratureElectronic.
rhoOutValues	cell quadrature data of output electron density of an eigensolve. This data must correspond to quadratureElectronic.
rhoOutValuesElectrostatic	cell quadrature data of output electron density of an eigensolve evaluated on a p refined mesh. This data corresponds to quadratureElectrostatic.
gradRhoInValues	cell quadrature data of input gradient electron density to an eigensolve. This data must correspond to quadratureElectronic.
gradRhoOutValues	cell quadrature data of output gradient electron density of an eigensolve. This data must correspond to quadratureElectronic.
localVselfs	peak vselfs of local atoms in each vself bin
atomElectrostaticNodeIdToChargeMap	map between locally processor atom global node ids of dofHandlerElectrostatic to atom charge value.
numberGlobalAtoms
lowerBoundKindex	global k index of lower bound of the local k point set in the current pool
if	scf is converged
print

Returns: total energy

◆ computeEnergyResidual()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::energyCalculator< memorySpace >::computeEnergyResidual	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtrElectro,
		const unsigned int	densityQuadratureID,
		const unsigned int	densityQuadratureIDElectro,
		const unsigned int	smearedChargeQuadratureIDElectro,
		const unsigned int	lpspQuadratureIDElectro,
		const std::shared_ptr< excManager< memorySpace > >	excManagerPtr,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiTotRhoInValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiTotRhoOutValues,
		const distributedCPUVec< double > &	phiTotRhoIn,
		const distributedCPUVec< double > &	phiTotRhoOut,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityInValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityOutValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityInValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityOutValues,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	AuxDensityXCInRepresentationPtr,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	AuxDensityXCOutRepresentationPtr,
		const std::map< dealii::CellId, std::vector< double > > &	smearedbValues,
		const std::map< dealii::CellId, std::vector< unsigned int > > &	smearedbNonTrivialAtomIds,
		const std::vector< std::vector< double > > &	localVselfs,
		const std::map< dealii::types::global_dof_index, double > &	atomElectrostaticNodeIdToChargeMap,
		const bool	smearedNuclearCharges )

◆ computeEntropicEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::energyCalculator< memorySpace >::computeEntropicEnergy	(	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 bool	isSpinPolarized,
		const bool	isConstraintMagnetization,
		const double	temperature ) const

◆ computeXCEnergyTermsSpinPolarized()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::energyCalculator< memorySpace >::computeXCEnergyTermsSpinPolarized	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	quadratureId,
		const std::shared_ptr< excManager< memorySpace > >	excManagerPtr,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityInValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityOutValues,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	AuxDensityXCInRepresentationPtr,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCOutRepresentationPtr,
		double &	exchangeEnergy,
		double &	correlationEnergy,
		double &	excCorrPotentialTimesRho )