poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics More...

#include <kerkerSolverProblem.h>

Inheritance diagram for dftfe::kerkerSolverProblem< FEOrderElectro >:

Public Member Functions
	kerkerSolverProblem (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain)
	Constructor.

void	init (std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, dealii::AffineConstraints< double > &constraintMatrix, distributedCPUVec< double > &x, double kerkerMixingParameter, const dftfe::uInt matrixFreeVectorComponent, const dftfe::uInt matrixFreeQuadratureComponent, const dftfe::uInt matrixFreeAxQuadratureComponent)
	initialize the matrix-free data structures

void	reinit (distributedCPUVec< double > &x, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadPointValues)
	reinitialize data structures .

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.

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

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

double	d_gamma

dftfe::uInt	d_matrixFreeVectorComponent

dftfe::uInt	d_matrixFreeQuadratureComponent
	matrix free quadrature index

dftfe::uInt	d_matrixFreeAxQuadratureComponent

const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > *	d_residualQuadValuesPtr
	pointer to electron density cell and grad residual data

const dealii::DoFHandler< 3 > *	d_dofHandlerPRefinedPtr

const dealii::AffineConstraints< double > *	d_constraintMatrixPRefinedPtr

const dealii::MatrixFree< 3, double > *	d_matrixFreeDataPRefinedPtr

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

const MPI_Comm	d_mpiCommParent

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 FEOrderElectro>
class dftfe::kerkerSolverProblem< FEOrderElectro >

poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics

Author: Phani Motamarri

Constructor & Destructor Documentation

◆ kerkerSolverProblem()

template<dftfe::uInt FEOrderElectro>

dftfe::kerkerSolverProblem< FEOrderElectro >::kerkerSolverProblem	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain )

Constructor.

Member Function Documentation

◆ AX()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< 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

◆ computeDiagonalA()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< FEOrderElectro >::computeDiagonalA ( )

private

Compute the diagonal of A.

◆ computeRhs()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< 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 FEOrderElectro>

void dftfe::kerkerSolverProblem< FEOrderElectro >::distributeX ( )

virtual

distribute x to the constrained nodes.

Implements dftfe::dealiiLinearSolverProblem.

◆ getX()

template<dftfe::uInt FEOrderElectro>

distributedCPUVec< double > & dftfe::kerkerSolverProblem< 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.

◆ init()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< FEOrderElectro >::init	(	std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		dealii::AffineConstraints< double > &	constraintMatrix,
		distributedCPUVec< double > &	x,
		double	kerkerMixingParameter,
		const dftfe::uInt	matrixFreeVectorComponent,
		const dftfe::uInt	matrixFreeQuadratureComponent,
		const dftfe::uInt	matrixFreeAxQuadratureComponent )

initialize the matrix-free data structures

Parameters

matrixFreeData	structure to hold quadrature rule, constraints vector and appropriate dofHandler
constraintMatrix	to hold constraints in the given problem
x	vector to be initialized using matrix-free object

◆ operator!=()

template<dftfe::uInt FEOrderElectro>

bool dftfe::kerkerSolverProblem< FEOrderElectro >::operator!= ( double val ) const

inlinevirtual

function needed by dealii to mimic SparseMatrix

Implements dftfe::dealiiLinearSolverProblem.

◆ precondition_Jacobi()

template<dftfe::uInt FEOrderElectro>

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

virtual

Jacobi preconditioning.

Implements dftfe::dealiiLinearSolverProblem.

◆ reinit()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< FEOrderElectro >::reinit	(	distributedCPUVec< double > &	x,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadPointValues )

reinitialize data structures .

Parameters

x	vector to store initial guess and solution
gradResidualValues	stores the gradient of difference of input electron-density and output electron-density
kerkerMixingParameter	used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2).

◆ subscribe()

template<dftfe::uInt FEOrderElectro>

void dftfe::kerkerSolverProblem< 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 FEOrderElectro>

void dftfe::kerkerSolverProblem< 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 FEOrderElectro>

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

virtual

Compute A matrix multipled by x.

Implements dftfe::dealiiLinearSolverProblem.

Member Data Documentation

◆ d_basisOperationsPtr

template<dftfe::uInt FEOrderElectro>

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

private

◆ d_constraintMatrixPRefinedPtr

template<dftfe::uInt FEOrderElectro>

const dealii::AffineConstraints<double>* dftfe::kerkerSolverProblem< FEOrderElectro >::d_constraintMatrixPRefinedPtr

private

◆ d_diagonalA

template<dftfe::uInt FEOrderElectro>

distributedCPUVec<double> dftfe::kerkerSolverProblem< FEOrderElectro >::d_diagonalA

private

storage for diagonal of the A matrix

◆ d_dofHandlerPRefinedPtr

template<dftfe::uInt FEOrderElectro>

const dealii::DoFHandler<3>* dftfe::kerkerSolverProblem< FEOrderElectro >::d_dofHandlerPRefinedPtr

private

◆ d_gamma

template<dftfe::uInt FEOrderElectro>

double dftfe::kerkerSolverProblem< FEOrderElectro >::d_gamma

private

◆ d_matrixFreeAxQuadratureComponent

template<dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::kerkerSolverProblem< FEOrderElectro >::d_matrixFreeAxQuadratureComponent

private

◆ d_matrixFreeDataPRefinedPtr

template<dftfe::uInt FEOrderElectro>

const dealii::MatrixFree<3, double>* dftfe::kerkerSolverProblem< FEOrderElectro >::d_matrixFreeDataPRefinedPtr

private

◆ d_matrixFreeQuadratureComponent

template<dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::kerkerSolverProblem< FEOrderElectro >::d_matrixFreeQuadratureComponent

private

matrix free quadrature index

◆ d_matrixFreeVectorComponent

template<dftfe::uInt FEOrderElectro>

dftfe::uInt dftfe::kerkerSolverProblem< FEOrderElectro >::d_matrixFreeVectorComponent

private

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

◆ d_mpiCommParent

template<dftfe::uInt FEOrderElectro>

const MPI_Comm dftfe::kerkerSolverProblem< FEOrderElectro >::d_mpiCommParent

private

◆ d_residualQuadValuesPtr

template<dftfe::uInt FEOrderElectro>

const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>* dftfe::kerkerSolverProblem< FEOrderElectro >::d_residualQuadValuesPtr

private

pointer to electron density cell and grad residual data

◆ d_xPtr

template<dftfe::uInt FEOrderElectro>

distributedCPUVec<double>* dftfe::kerkerSolverProblem< FEOrderElectro >::d_xPtr

private

pointer to the x vector being solved for

◆ mpi_communicator

template<dftfe::uInt FEOrderElectro>

const MPI_Comm dftfe::kerkerSolverProblem< FEOrderElectro >::mpi_communicator

private

◆ n_mpi_processes

template<dftfe::uInt FEOrderElectro>

const dftfe::uInt dftfe::kerkerSolverProblem< FEOrderElectro >::n_mpi_processes

private

◆ pcout

template<dftfe::uInt FEOrderElectro>

dealii::ConditionalOStream dftfe::kerkerSolverProblem< FEOrderElectro >::pcout

private

◆ this_mpi_process

template<dftfe::uInt FEOrderElectro>

const dftfe::uInt dftfe::kerkerSolverProblem< FEOrderElectro >::this_mpi_process

private

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

workspace/include/kerkerSolverProblem.h

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ kerkerSolverProblem()

Member Function Documentation

◆ AX()

◆ computeDiagonalA()

◆ computeRhs()

◆ distributeX()

◆ getX()

◆ init()

◆ operator!=()

◆ precondition_Jacobi()

◆ reinit()

◆ subscribe()

◆ unsubscribe()

◆ vmult()

Member Data Documentation

◆ d_basisOperationsPtr

◆ d_constraintMatrixPRefinedPtr

◆ d_diagonalA

◆ d_dofHandlerPRefinedPtr

◆ d_gamma

◆ d_matrixFreeAxQuadratureComponent

◆ d_matrixFreeDataPRefinedPtr

◆ d_matrixFreeQuadratureComponent

◆ d_matrixFreeVectorComponent

◆ d_mpiCommParent

◆ d_residualQuadValuesPtr

◆ d_xPtr

◆ mpi_communicator

◆ n_mpi_processes

◆ pcout

◆ this_mpi_process