poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule More...

#include <poissonSolverProblem.h>

Inheritance diagram for dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >:

Public Member Functions
	poissonSolverProblem (const MPI_Comm &mpi_comm)
	Constructor.

void	clear ()
	clears all datamembers and reset to original state.

void	reinit (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, distributedCPUVec< double > &x, const dealii::AffineConstraints< double > &constraintMatrix, const dftfe::uInt matrixFreeVectorComponent, const dftfe::uInt matrixFreeQuadratureComponentRhsDensity, const dftfe::uInt matrixFreeQuadratureComponentAX, const std::map< dealii::types::global_dof_index, double > &atoms, const std::map< dealii::CellId, std::vector< double > > &smearedChargeValues, const dftfe::uInt smearedChargeQuadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoValues, const bool isComputeDiagonalA=true, const bool isComputeMeanValueConstraints=false, const bool smearedNuclearCharges=false, const bool isRhoValues=true, const bool isGradSmearedChargeRhs=false, const dftfe::uInt smearedChargeGradientComponentId=0, const bool storeSmearedChargeRhs=false, const bool reuseSmearedChargeRhs=false, const bool reinitializeFastConstraints=false)
	reinitialize data structures for total electrostatic potential solve.

distributedCPUVec< double > &	getX ()
	get the reference to x field

void	vmult (distributedCPUVec< double > &Ax, distributedCPUVec< double > &x)
	Compute A matrix multipled by x.

void	computeRhs (distributedCPUVec< double > &rhs)
	Compute right hand side vector for the problem Ax = rhs.

void	precondition_Jacobi (distributedCPUVec< double > &dst, const distributedCPUVec< double > &src, const double omega) const
	Jacobi preconditioning.

void	distributeX ()
	distribute x to the constrained nodes.

void	subscribe (std::atomic< bool > *const validity, const std::string &identifier="") const

void	unsubscribe (std::atomic< bool > *const validity, const std::string &identifier="") const

bool	operator!= (double val) const
	function needed by dealii to mimic SparseMatrix

Public Member Functions inherited from dftfe::dealiiLinearSolverProblem
	dealiiLinearSolverProblem ()
	Constructor.

Private Member Functions
void	AX (const dealii::MatrixFree< 3, double > &matrixFreeData, distributedCPUVec< double > &dst, const distributedCPUVec< double > &src, const std::pair< dftfe::uInt, dftfe::uInt > &cell_range) const
	required for the cell_loop operation in dealii's MatrixFree class

void	computeDiagonalA ()
	Compute the diagonal of A.

void	computeMeanValueConstraint ()
	Compute mean value constraint which is required in case of fully periodic boundary conditions.

void	meanValueConstraintDistribute (distributedCPUVec< double > &vec) const
	Mean value constraint distibute.

void	meanValueConstraintDistributeSlaveToMaster (distributedCPUVec< double > &vec) const
	Mean value constraint distibute slave to master.

void	meanValueConstraintSetZero (distributedCPUVec< double > &vec) const
	Mean value constraint set zero.

Private Attributes
distributedCPUVec< double >	d_diagonalA
	storage for diagonal of the A matrix

distributedCPUVec< double >	d_rhsSmearedCharge

const dealii::MatrixFree< 3, double > *	d_matrixFreeDataPtr
	pointer to dealii MatrixFree object

distributedCPUVec< double > *	d_xPtr
	pointer to the x vector being solved for

const dealii::AffineConstraints< double > *	d_constraintMatrixPtr
	pointer to dealii dealii::AffineConstraints<double> object

dftfe::uInt	d_matrixFreeVectorComponent

dftfe::uInt	d_matrixFreeQuadratureComponentRhsDensity
	matrix free quadrature index

dftfe::uInt	d_matrixFreeQuadratureComponentAX
	matrix free quadrature index

const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > *	d_rhoValuesPtr
	pointer to electron density cell quadrature data

const std::map< dealii::CellId, std::vector< double > > *	d_smearedChargeValuesPtr
	pointer to smeared charge cell quadrature data

dftfe::uInt	d_smearedChargeQuadratureId

const std::map< dealii::types::global_dof_index, double > *	d_atomsPtr

std::vector< double >	d_cellShapeFunctionGradientIntegralFlattened
	shape function gradient integral storage

distributedCPUVec< double >	d_meanValueConstraintVec
	storage for mean value constraint vector

bool	d_isMeanValueConstraintComputed

bool	d_isGradSmearedChargeRhs

bool	d_isStoreSmearedChargeRhs

bool	d_isReuseSmearedChargeRhs

dftfe::uInt	d_smearedChargeGradientComponentId

dftfe::uInt	d_meanValueConstraintNodeId
	mean value constraints: mean value constrained node

dftfe::uInt	d_meanValueConstraintProcId

dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST >	d_constraintsInfo
	duplicate constraints object with flattened maps for faster access

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > >	d_basisOperationsPtr

bool	d_isFastConstraintsInitialized

const MPI_Comm	mpi_communicator

const dftfe::uInt	n_mpi_processes

const dftfe::uInt	this_mpi_process

dealii::ConditionalOStream	pcout

Detailed Description

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>
class dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >

poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule

Author: Shiva Rudraraju, Phani Motamarri, Sambit Das

Constructor & Destructor Documentation

◆ poissonSolverProblem()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::poissonSolverProblem ( const MPI_Comm & mpi_comm )

Constructor.

Member Function Documentation

◆ AX()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::AX	(	const dealii::MatrixFree< 3, double > &	matrixFreeData,
		distributedCPUVec< double > &	dst,
		const distributedCPUVec< double > &	src,
		const std::pair< dftfe::uInt, dftfe::uInt > &	cell_range ) const

private

required for the cell_loop operation in dealii's MatrixFree class

◆ clear()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::clear ( )

clears all datamembers and reset to original state.

◆ computeDiagonalA()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::computeDiagonalA ( )

private

Compute the diagonal of A.

◆ computeMeanValueConstraint()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::computeMeanValueConstraint ( )

private

Compute mean value constraint which is required in case of fully periodic boundary conditions.

◆ computeRhs()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::computeRhs ( distributedCPUVec< double > & rhs )

virtual

Compute right hand side vector for the problem Ax = rhs.

Parameters

rhs	vector for the right hand side values

Implements dftfe::dealiiLinearSolverProblem.

◆ distributeX()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::distributeX ( )

virtual

distribute x to the constrained nodes.

Implements dftfe::dealiiLinearSolverProblem.

◆ getX()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

distributedCPUVec< double > & dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::getX ( )

virtual

get the reference to x field

Returns: reference to x field. Assumes x field data structure is already initialized

Implements dftfe::dealiiLinearSolverProblem.

◆ meanValueConstraintDistribute()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::meanValueConstraintDistribute ( distributedCPUVec< double > & vec ) const

private

Mean value constraint distibute.

◆ meanValueConstraintDistributeSlaveToMaster()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::meanValueConstraintDistributeSlaveToMaster ( distributedCPUVec< double > & vec ) const

private

Mean value constraint distibute slave to master.

◆ meanValueConstraintSetZero()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::meanValueConstraintSetZero ( distributedCPUVec< double > & vec ) const

private

Mean value constraint set zero.

◆ operator!=()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::operator!= ( double val ) const

inlinevirtual

function needed by dealii to mimic SparseMatrix

Implements dftfe::dealiiLinearSolverProblem.

◆ precondition_Jacobi()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::precondition_Jacobi	(	distributedCPUVec< double > &	dst,
		const distributedCPUVec< double > &	src,
		const double	omega ) const

virtual

Jacobi preconditioning.

Implements dftfe::dealiiLinearSolverProblem.

◆ reinit()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::reinit	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		distributedCPUVec< double > &	x,
		const dealii::AffineConstraints< double > &	constraintMatrix,
		const dftfe::uInt	matrixFreeVectorComponent,
		const dftfe::uInt	matrixFreeQuadratureComponentRhsDensity,
		const dftfe::uInt	matrixFreeQuadratureComponentAX,
		const std::map< dealii::types::global_dof_index, double > &	atoms,
		const std::map< dealii::CellId, std::vector< double > > &	smearedChargeValues,
		const dftfe::uInt	smearedChargeQuadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	rhoValues,
		const bool	isComputeDiagonalA = true,
		const bool	isComputeMeanValueConstraints = false,
		const bool	smearedNuclearCharges = false,
		const bool	isRhoValues = true,
		const bool	isGradSmearedChargeRhs = false,
		const dftfe::uInt	smearedChargeGradientComponentId = 0,
		const bool	storeSmearedChargeRhs = false,
		const bool	reuseSmearedChargeRhs = false,
		const bool	reinitializeFastConstraints = false )

reinitialize data structures for total electrostatic potential solve.

For Hartree electrostatic potential solve give an empty map to the atoms parameter.

◆ subscribe()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::subscribe	(	std::atomic< bool > *const	validity,
		const std::string &	identifier = "" ) const

inlinevirtual

function needed by dealii to mimic SparseMatrix for Jacobi preconditioning

Implements dftfe::dealiiLinearSolverProblem.

◆ unsubscribe()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::unsubscribe	(	std::atomic< bool > *const	validity,
		const std::string &	identifier = "" ) const

inlinevirtual

function needed by dealii to mimic SparseMatrix for Jacobi preconditioning

Implements dftfe::dealiiLinearSolverProblem.

◆ vmult()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

void dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::vmult	(	distributedCPUVec< double > &	Ax,
		distributedCPUVec< double > &	x )

virtual

Compute A matrix multipled by x.

Implements dftfe::dealiiLinearSolverProblem.

Member Data Documentation

◆ d_atomsPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const std::map<dealii::types::global_dof_index, double>* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_atomsPtr

private

pointer to map between global dof index in current processor and the atomic charge on that dof

◆ d_basisOperationsPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

std::shared_ptr< dftfe::basis:: FEBasisOperations<double, double, dftfe::utils::MemorySpace::HOST> > dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_basisOperationsPtr

private

◆ d_cellShapeFunctionGradientIntegralFlattened

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

std::vector<double> dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_cellShapeFunctionGradientIntegralFlattened

private

shape function gradient integral storage

◆ d_constraintMatrixPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const dealii::AffineConstraints<double>* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_constraintMatrixPtr

private

pointer to dealii dealii::AffineConstraints<double> object

◆ d_constraintsInfo

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftUtils::constraintMatrixInfo<dftfe::utils::MemorySpace::HOST> dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_constraintsInfo

private

duplicate constraints object with flattened maps for faster access

◆ d_diagonalA

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

distributedCPUVec<double> dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_diagonalA

private

storage for diagonal of the A matrix

◆ d_isFastConstraintsInitialized

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_isFastConstraintsInitialized

private

◆ d_isGradSmearedChargeRhs

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_isGradSmearedChargeRhs

private

◆ d_isMeanValueConstraintComputed

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_isMeanValueConstraintComputed

private

boolean flag to query if mean value constraint datastructures are precomputed

◆ d_isReuseSmearedChargeRhs

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_isReuseSmearedChargeRhs

private

◆ d_isStoreSmearedChargeRhs

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

bool dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_isStoreSmearedChargeRhs

private

◆ d_matrixFreeDataPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const dealii::MatrixFree<3, double>* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_matrixFreeDataPtr

private

pointer to dealii MatrixFree object

◆ d_matrixFreeQuadratureComponentAX

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_matrixFreeQuadratureComponentAX

private

matrix free quadrature index

◆ d_matrixFreeQuadratureComponentRhsDensity

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_matrixFreeQuadratureComponentRhsDensity

private

matrix free quadrature index

◆ d_matrixFreeVectorComponent

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_matrixFreeVectorComponent

private

matrix free index required to access the DofHandler and dealii::AffineConstraints<double> objects corresponding to the problem

◆ d_meanValueConstraintNodeId

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_meanValueConstraintNodeId

private

mean value constraints: mean value constrained node

◆ d_meanValueConstraintProcId

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_meanValueConstraintProcId

private

mean value constraints: constrained proc id containing the mean value constrained node

◆ d_meanValueConstraintVec

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

distributedCPUVec<double> dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_meanValueConstraintVec

private

storage for mean value constraint vector

◆ d_rhoValuesPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_rhoValuesPtr

private

pointer to electron density cell quadrature data

◆ d_rhsSmearedCharge

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

distributedCPUVec<double> dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_rhsSmearedCharge

private

storage for smeared charge rhs in case of total potential solve (doesn't change every scf)

◆ d_smearedChargeGradientComponentId

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_smearedChargeGradientComponentId

private

◆ d_smearedChargeQuadratureId

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_smearedChargeQuadratureId

private

◆ d_smearedChargeValuesPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const std::map<dealii::CellId, std::vector<double> >* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_smearedChargeValuesPtr

private

pointer to smeared charge cell quadrature data

◆ d_xPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

distributedCPUVec<double>* dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::d_xPtr

private

pointer to the x vector being solved for

◆ mpi_communicator

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

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

private

◆ n_mpi_processes

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::n_mpi_processes

private

◆ pcout

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

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

private

◆ this_mpi_process

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro>

const dftfe::uInt dftfe::poissonSolverProblem< FEOrder, FEOrderElectro >::this_mpi_process

private

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

workspace/include/poissonSolverProblem.h

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ poissonSolverProblem()

Member Function Documentation

◆ AX()

◆ clear()

◆ computeDiagonalA()

◆ computeMeanValueConstraint()

◆ computeRhs()

◆ distributeX()

◆ getX()

◆ meanValueConstraintDistribute()

◆ meanValueConstraintDistributeSlaveToMaster()

◆ meanValueConstraintSetZero()

◆ operator!=()

◆ precondition_Jacobi()

◆ reinit()

◆ subscribe()

◆ unsubscribe()

◆ vmult()

Member Data Documentation

◆ d_atomsPtr

◆ d_basisOperationsPtr

◆ d_cellShapeFunctionGradientIntegralFlattened

◆ d_constraintMatrixPtr

◆ d_constraintsInfo

◆ d_diagonalA

◆ d_isFastConstraintsInitialized

◆ d_isGradSmearedChargeRhs

◆ d_isMeanValueConstraintComputed

◆ d_isReuseSmearedChargeRhs

◆ d_isStoreSmearedChargeRhs

◆ d_matrixFreeDataPtr

◆ d_matrixFreeQuadratureComponentAX

◆ d_matrixFreeQuadratureComponentRhsDensity

◆ d_matrixFreeVectorComponent

◆ d_meanValueConstraintNodeId

◆ d_meanValueConstraintProcId

◆ d_meanValueConstraintVec

◆ d_rhoValuesPtr

◆ d_rhsSmearedCharge

◆ d_smearedChargeGradientComponentId

◆ d_smearedChargeQuadratureId

◆ d_smearedChargeValuesPtr

◆ d_xPtr

◆ mpi_communicator

◆ n_mpi_processes

◆ pcout

◆ this_mpi_process