Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order. More...

#include <vselfBinsManager.h>

Public Member Functions
	vselfBinsManager (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &mpi_intercomm_kpts, const dftParameters &dftParams)
	Constructor.

void	createAtomBins (std::vector< const dealii::AffineConstraints< double > * > &constraintsVector, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, const dealii::DoFHandler< 3 > &dofHandler, const dealii::AffineConstraints< double > &constraintMatrix, const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &imagePositions, const std::vector< int > &imageIds, const std::vector< double > &imageCharges, const double radiusAtomBall)
	Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls.

void	updateBinsBc (std::vector< const dealii::AffineConstraints< double > * > &constraintsVector, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, const dealii::DoFHandler< 3 > &dofHandler, const dealii::AffineConstraints< double > &constraintMatrix, const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &imagePositions, const std::vector< int > &imageIds, const std::vector< double > &imageCharges, const bool vselfPerturbationUpdateForStress=false)
	Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls.

void	solveVselfInBins (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int offset, const unsigned int matrixFreeQuadratureIdAX, const dealii::AffineConstraints< double > &hangingPeriodicConstraintMatrix, const std::vector< std::vector< double > > &imagePositions, const std::vector< int > &imageIds, const std::vector< double > &imageCharges, std::vector< std::vector< double > > &localVselfs, std::map< dealii::CellId, std::vector< double > > &bQuadValuesAllAtoms, std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtoms, std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtomsImages, std::map< dealii::CellId, std::vector< unsigned int > > &bCellNonTrivialAtomIds, std::vector< std::map< dealii::CellId, std::vector< unsigned int > > > &bCellNonTrivialAtomIdsBins, std::map< dealii::CellId, std::vector< unsigned int > > &bCellNonTrivialAtomImageIds, std::vector< std::map< dealii::CellId, std::vector< unsigned int > > > &bCellNonTrivialAtomImageIdsBins, const std::vector< double > &smearingWidths, std::vector< double > &smearedChargeScaling, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false, const bool isVselfPerturbationSolve=false)
	Solve nuclear electrostatic self-potential of atoms in each bin one-by-one.

void	solveVselfInBinsPerturbedDomain (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int mfBaseDofHandlerIndex, const unsigned int matrixFreeQuadratureIdAX, const unsigned int offset, const dealii::AffineConstraints< double > &hangingPeriodicConstraintMatrix, const std::vector< std::vector< double > > &imagePositions, const std::vector< int > &imageIds, const std::vector< double > &imageCharges, const std::vector< double > &smearingWidths, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false)
	Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell stress calculation)

const std::map< int, std::set< int > > &	getAtomIdsBins () const
	get const reference map of binIds and atomIds

const std::map< int, std::set< int > > &	getAtomImageIdsBins () const
	get const reference map of binIds and atomIds

const std::vector< std::map< dealii::types::global_dof_index, int > > &	getBoundaryFlagsBins () const

const std::vector< std::map< dealii::types::global_dof_index, int > > &	getBoundaryFlagsBinsOnlyChargeId () const

const std::vector< std::map< dealii::types::global_dof_index, int > > &	getClosestAtomIdsBins () const

const std::vector< std::map< dealii::types::global_dof_index, dealii::Point< 3 > > > &	getClosestAtomLocationsBins () const

const std::vector< distributedCPUVec< double > > &	getVselfFieldBins () const
	get const reference to solved vself fields

const std::vector< distributedCPUVec< double > > &	getVselfFieldDerRBins () const
	get const reference to del{vself}/del{R_i} fields

const std::vector< distributedCPUVec< double > > &	getPerturbedVselfFieldBins () const

const std::map< unsigned int, unsigned int > &	getAtomIdBinIdMapLocalAllImages () const
	get const reference to d_atomIdBinIdMapLocalAllImages

double	getStoredAdaptiveBallRadius () const
	get stored adaptive ball radius

Private Member Functions
void	locateAtomsInBins (const dealii::DoFHandler< 3 > &dofHandler)
	locate underlying fem nodes for atoms in bins.

void	createAtomBinsSanityCheck (const dealii::DoFHandler< 3 > &dofHandler, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints)
	sanity check for Dirichlet boundary conditions on the vself balls in each bin

Private Attributes
std::vector< std::vector< double > >	d_atomLocations
	storage for input atomLocations argument in createAtomBins function

dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST >	d_constraintsOnlyHangingInfo
	storage for optimized constraints handling object

std::vector< dealii::AffineConstraints< double > >	d_vselfBinConstraintMatrices
	vector of constraint matrices for vself bins

std::map< int, std::set< int > >	d_bins
	map of binIds and atomIds

std::map< int, std::set< int > >	d_binsImages
	map of binIds and atomIds and imageIds

std::vector< std::map< dealii::types::global_dof_index, int > >	d_boundaryFlag
	map of global dof index and vself solve boundary flag (chargeId or

std::vector< std::map< dealii::types::global_dof_index, int > >	d_boundaryFlagOnlyChargeId

std::vector< std::map< dealii::types::global_dof_index, dealii::Point< 3 > > >	d_dofClosestChargeLocationMap
	map of global dof index to location of closest charge

std::vector< std::map< dealii::types::global_dof_index, double > >	d_vselfBinField
	map of global dof index and vself field initial value in each bin

std::vector< std::map< dealii::types::global_dof_index, int > >	d_closestAtomBin
	map of global dof index and vself field initial value in each bin

std::map< unsigned int, unsigned int >	d_atomIdBinIdMapLocalAllImages

std::vector< distributedCPUVec< double > >	d_vselfFieldBins
	solved vself solution field for each bin

std::vector< distributedCPUVec< double > >	d_vselfFieldDerRBins
	solved del{vself}/del{R_i} solution field for each bin

std::vector< distributedCPUVec< double > >	d_vselfFieldPerturbedBins

std::vector< std::map< dealii::types::global_dof_index, double > >	d_atomsInBin

double	d_storedAdaptiveBallRadius

const dftParameters &	d_dftParams

const MPI_Comm	d_mpiCommParent

const MPI_Comm	mpi_communicator

const MPI_Comm	d_mpiInterCommKpts

const unsigned int	n_mpi_processes

const unsigned int	this_mpi_process

dealii::ConditionalOStream	pcout

Detailed Description

template<unsigned int FEOrder, unsigned int FEOrderElectro>
class dftfe::vselfBinsManager< FEOrder, FEOrderElectro >

Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order.

Author: Sambit Das, Phani Motamarri

Constructor & Destructor Documentation

◆ vselfBinsManager()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::vselfBinsManager	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const MPI_Comm &	mpi_intercomm_kpts,
		const dftParameters &	dftParams )

Constructor.

Parameters

mpi_comm_parent	parent mpi communicator
mpi_comm_domain	domain decomposition mpi communicator

Member Function Documentation

◆ createAtomBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::createAtomBins	(	std::vector< const dealii::AffineConstraints< double > * > &	constraintsVector,
		const dealii::AffineConstraints< double > &	onlyHangingNodeConstraints,
		const dealii::DoFHandler< 3 > &	dofHandler,
		const dealii::AffineConstraints< double > &	constraintMatrix,
		const std::vector< std::vector< double > > &	atomLocations,
		const std::vector< std::vector< double > > &	imagePositions,
		const std::vector< int > &	imageIds,
		const std::vector< double > &	imageCharges,
		const double	radiusAtomBall )

Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls.

Parameters

[out]	constraintsVector	constraintsVector to which the vself bins solve constraint matrices will be pushed back
[in]	dofHandler	DofHandler object
[in]	constraintMatrix	dealii::AffineConstraints<double> which was used for the total electrostatics solve
[in]	atomLocations	global atom locations and charge values data
[in]	imagePositions	image atoms positions data
[in]	imageIds	image atoms Ids data
[in]	imageCharges	image atoms charge values data
[in]	radiusAtomBall	self-potential ball radius

◆ createAtomBinsSanityCheck()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::createAtomBinsSanityCheck	(	const dealii::DoFHandler< 3 > &	dofHandler,
		const dealii::AffineConstraints< double > &	onlyHangingNodeConstraints )

private

sanity check for Dirichlet boundary conditions on the vself balls in each bin

◆ getAtomIdBinIdMapLocalAllImages()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::map< unsigned int, unsigned int > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getAtomIdBinIdMapLocalAllImages ( ) const

get const reference to d_atomIdBinIdMapLocalAllImages

◆ getAtomIdsBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::map< int, std::set< int > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getAtomIdsBins ( ) const

get const reference map of binIds and atomIds

◆ getAtomImageIdsBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::map< int, std::set< int > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getAtomImageIdsBins ( ) const

get const reference map of binIds and atomIds

◆ getBoundaryFlagsBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< std::map< dealii::types::global_dof_index, int > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getBoundaryFlagsBins ( ) const

get const reference to map of global dof index and vself solve boundary flag in each bin

◆ getBoundaryFlagsBinsOnlyChargeId()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< std::map< dealii::types::global_dof_index, int > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getBoundaryFlagsBinsOnlyChargeId ( ) const

get const reference to map of global dof index and vself solve boundary flag in each bin

◆ getClosestAtomIdsBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< std::map< dealii::types::global_dof_index, int > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getClosestAtomIdsBins ( ) const

get const reference to map of global dof index and vself field initial value in each bin

◆ getClosestAtomLocationsBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< std::map< dealii::types::global_dof_index, dealii::Point< 3 > > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getClosestAtomLocationsBins ( ) const

get const reference to map of global dof index and vself field initial value in each bin

◆ getPerturbedVselfFieldBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< distributedCPUVec< double > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getPerturbedVselfFieldBins ( ) const

perturbation of vself solution field to be used to evaluate the Gateaux derivative of vself field with respect to affine strain components using central finite difference

◆ getStoredAdaptiveBallRadius()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

double dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getStoredAdaptiveBallRadius ( ) const

get stored adaptive ball radius

◆ getVselfFieldBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< distributedCPUVec< double > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getVselfFieldBins ( ) const

get const reference to solved vself fields

◆ getVselfFieldDerRBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const std::vector< distributedCPUVec< double > > & dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::getVselfFieldDerRBins ( ) const

get const reference to del{vself}/del{R_i} fields

◆ locateAtomsInBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::locateAtomsInBins ( const dealii::DoFHandler< 3 > & dofHandler )

private

locate underlying fem nodes for atoms in bins.

◆ solveVselfInBins()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::solveVselfInBins	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	offset,
		const unsigned int	matrixFreeQuadratureIdAX,
		const dealii::AffineConstraints< double > &	hangingPeriodicConstraintMatrix,
		const std::vector< std::vector< double > > &	imagePositions,
		const std::vector< int > &	imageIds,
		const std::vector< double > &	imageCharges,
		std::vector< std::vector< double > > &	localVselfs,
		std::map< dealii::CellId, std::vector< double > > &	bQuadValuesAllAtoms,
		std::map< dealii::CellId, std::vector< int > > &	bQuadAtomIdsAllAtoms,
		std::map< dealii::CellId, std::vector< int > > &	bQuadAtomIdsAllAtomsImages,
		std::map< dealii::CellId, std::vector< unsigned int > > &	bCellNonTrivialAtomIds,
		std::vector< std::map< dealii::CellId, std::vector< unsigned int > > > &	bCellNonTrivialAtomIdsBins,
		std::map< dealii::CellId, std::vector< unsigned int > > &	bCellNonTrivialAtomImageIds,
		std::vector< std::map< dealii::CellId, std::vector< unsigned int > > > &	bCellNonTrivialAtomImageIdsBins,
		const std::vector< double > &	smearingWidths,
		std::vector< double > &	smearedChargeScaling,
		const unsigned int	smearedChargeQuadratureId,
		const bool	useSmearedCharges = false,
		const bool	isVselfPerturbationSolve = false )

Solve nuclear electrostatic self-potential of atoms in each bin one-by-one.

Parameters

[in]	matrix_free_data	MatrixFree object
[in]	offset	MatrixFree object starting offset for vself bins solve
[out]	phiExt	sum of the self-potential fields of all atoms and image atoms
[in]	phiExtConstraintMatrix	constraintMatrix corresponding to phiExt
[in]	imagePositions	image atoms positions data
[in]	imageIds	image atoms Ids data
[in]	imageCharges	image atoms charge values data *
[out]	localVselfs	peak self-potential values of atoms in the local processor

◆ solveVselfInBinsPerturbedDomain()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::solveVselfInBinsPerturbedDomain	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	mfBaseDofHandlerIndex,
		const unsigned int	matrixFreeQuadratureIdAX,
		const unsigned int	offset,
		const dealii::AffineConstraints< double > &	hangingPeriodicConstraintMatrix,
		const std::vector< std::vector< double > > &	imagePositions,
		const std::vector< int > &	imageIds,
		const std::vector< double > &	imageCharges,
		const std::vector< double > &	smearingWidths,
		const unsigned int	smearedChargeQuadratureId,
		const bool	useSmearedCharges = false )

Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell stress calculation)

◆ updateBinsBc()

template<unsigned int FEOrder, unsigned int FEOrderElectro>

void dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::updateBinsBc	(	std::vector< const dealii::AffineConstraints< double > * > &	constraintsVector,
		const dealii::AffineConstraints< double > &	onlyHangingNodeConstraints,
		const dealii::DoFHandler< 3 > &	dofHandler,
		const dealii::AffineConstraints< double > &	constraintMatrix,
		const std::vector< std::vector< double > > &	atomLocations,
		const std::vector< std::vector< double > > &	imagePositions,
		const std::vector< int > &	imageIds,
		const std::vector< double > &	imageCharges,
		const bool	vselfPerturbationUpdateForStress = false )

Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls.

Parameters

[out]	constraintsVector	constraintsVector to which the vself bins solve constraint matrices will be pushed back
[in]	dofHandler	DofHandler object
[in]	constraintMatrix	dealii::AffineConstraints<double> which was used for the total electrostatics solve
[in]	atomLocations	global atom locations and charge values data
[in]	imagePositions	image atoms positions data
[in]	imageIds	image atoms Ids data
[in]	imageCharges	image atoms charge values data

Member Data Documentation

◆ d_atomIdBinIdMapLocalAllImages

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::map<unsigned int, unsigned int> dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_atomIdBinIdMapLocalAllImages

private

Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id. Populated in solve vself in Bins

◆ d_atomLocations

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::vector<double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_atomLocations

private

storage for input atomLocations argument in createAtomBins function

◆ d_atomsInBin

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_atomsInBin

private

Map of locally relevant global dof index and the atomic charge in each bin

◆ d_bins

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::map<int, std::set<int> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_bins

private

map of binIds and atomIds

◆ d_binsImages

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::map<int, std::set<int> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_binsImages

private

map of binIds and atomIds and imageIds

◆ d_boundaryFlag

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, int> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_boundaryFlag

private

map of global dof index and vself solve boundary flag (chargeId or

◆ d_boundaryFlagOnlyChargeId

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, int> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_boundaryFlagOnlyChargeId

private

map of global dof index and vself solve boundary flag (only chargeId)in each bin

◆ d_closestAtomBin

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, int> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_closestAtomBin

private

map of global dof index and vself field initial value in each bin

◆ d_constraintsOnlyHangingInfo

template<unsigned int FEOrder, unsigned int FEOrderElectro>

dftUtils::constraintMatrixInfo<dftfe::utils::MemorySpace::HOST> dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_constraintsOnlyHangingInfo

private

storage for optimized constraints handling object

◆ d_dftParams

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const dftParameters& dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_dftParams

private

◆ d_dofClosestChargeLocationMap

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, dealii::Point<3> > > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_dofClosestChargeLocationMap

private

map of global dof index to location of closest charge

◆ d_mpiCommParent

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const MPI_Comm dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_mpiCommParent

private

◆ d_mpiInterCommKpts

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const MPI_Comm dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_mpiInterCommKpts

private

◆ d_storedAdaptiveBallRadius

template<unsigned int FEOrder, unsigned int FEOrderElectro>

double dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_storedAdaptiveBallRadius

private

Vself ball radius. This is stored after the first call to createAtomBins and reused for subsequent calls

◆ d_vselfBinConstraintMatrices

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<dealii::AffineConstraints<double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_vselfBinConstraintMatrices

private

vector of constraint matrices for vself bins

◆ d_vselfBinField

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<std::map<dealii::types::global_dof_index, double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_vselfBinField

private

map of global dof index and vself field initial value in each bin

◆ d_vselfFieldBins

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<distributedCPUVec<double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_vselfFieldBins

private

solved vself solution field for each bin

◆ d_vselfFieldDerRBins

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<distributedCPUVec<double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_vselfFieldDerRBins

private

solved del{vself}/del{R_i} solution field for each bin

◆ d_vselfFieldPerturbedBins

template<unsigned int FEOrder, unsigned int FEOrderElectro>

std::vector<distributedCPUVec<double> > dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::d_vselfFieldPerturbedBins

private

perturbation of vself solution field to be used to evaluate the Gateaux derivative of vself field with respect to affine strain components using central finite difference

◆ mpi_communicator

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const MPI_Comm dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::mpi_communicator

private

◆ n_mpi_processes

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const unsigned int dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::n_mpi_processes

private

◆ pcout

template<unsigned int FEOrder, unsigned int FEOrderElectro>

dealii::ConditionalOStream dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::pcout

private

◆ this_mpi_process

template<unsigned int FEOrder, unsigned int FEOrderElectro>

const unsigned int dftfe::vselfBinsManager< FEOrder, FEOrderElectro >::this_mpi_process

private

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

workspace/include/vselfBinsManager.h

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ vselfBinsManager()

Member Function Documentation

◆ createAtomBins()

◆ createAtomBinsSanityCheck()

◆ getAtomIdBinIdMapLocalAllImages()

◆ getAtomIdsBins()

◆ getAtomImageIdsBins()

◆ getBoundaryFlagsBins()

◆ getBoundaryFlagsBinsOnlyChargeId()

◆ getClosestAtomIdsBins()

◆ getClosestAtomLocationsBins()

◆ getPerturbedVselfFieldBins()

◆ getStoredAdaptiveBallRadius()

◆ getVselfFieldBins()

◆ getVselfFieldDerRBins()

◆ locateAtomsInBins()

◆ solveVselfInBins()

◆ solveVselfInBinsPerturbedDomain()

◆ updateBinsBc()

Member Data Documentation

◆ d_atomIdBinIdMapLocalAllImages

◆ d_atomLocations

◆ d_atomsInBin

◆ d_bins

◆ d_binsImages

◆ d_boundaryFlag

◆ d_boundaryFlagOnlyChargeId

◆ d_closestAtomBin

◆ d_constraintsOnlyHangingInfo

◆ d_dftParams

◆ d_dofClosestChargeLocationMap

◆ d_mpiCommParent

◆ d_mpiInterCommKpts

◆ d_storedAdaptiveBallRadius

◆ d_vselfBinConstraintMatrices

◆ d_vselfBinField

◆ d_vselfFieldBins

◆ d_vselfFieldDerRBins

◆ d_vselfFieldPerturbedBins

◆ mpi_communicator

◆ n_mpi_processes

◆ pcout

◆ this_mpi_process