dftfe::chebyshevOrthogonalizedSubspaceIterationSolver Class Reference

Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver. More...

#include <chebyshevOrthogonalizedSubspaceIterationSolver.h>

Inheritance diagram for dftfe::chebyshevOrthogonalizedSubspaceIterationSolver:

Public Member Functions
	chebyshevOrthogonalizedSubspaceIterationSolver (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum, const dftParameters &dftParams)
	Constructor.
	~chebyshevOrthogonalizedSubspaceIterationSolver ()
	Destructor.
void	solve (operatorDFTClass< dftfe::utils::MemorySpace::HOST > &operatorMatrix, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, elpaScalaManager &elpaScala, dataTypes::number *eigenVectorsFlattened, const unsigned int totalNumberWaveFunctions, const unsigned int localVectorSize, std::vector< double > &eigenValues, std::vector< double > &residuals, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiCommDomain, const bool isFirstFilteringCall, const bool computeResidual, const bool useMixedPrec=false, const bool isFirstScf=false)
	Solve a generalized eigen problem.
void	solve (operatorDFTClass< dftfe::utils::MemorySpace::HOST > &operatorMatrix, std::vector< distributedCPUVec< double > > &eigenVectors, std::vector< double > &eigenValues, std::vector< double > &residuals)
	Solve a generalized eigen problem.
void	reinitSpectrumBounds (double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum)
	reinit spectrum bounds
Public Member Functions inherited from dftfe::eigenSolverClass
virtual	~eigenSolverClass ()=0
	Destructor.

Private Attributes
const MPI_Comm	d_mpiCommParent
double	d_lowerBoundWantedSpectrum
double	d_lowerBoundUnWantedSpectrum
double	d_upperBoundUnWantedSpectrum
const dftParameters &	d_dftParams
dealii::ConditionalOStream	pcout
dealii::TimerOutput	computing_timer

Additional Inherited Members
Public Types inherited from dftfe::eigenSolverClass
enum class	ReturnValueType { SUCCESS = 0 , FAILURE , MAX_ITER_REACHED }
Protected Member Functions inherited from dftfe::eigenSolverClass
	eigenSolverClass ()
	Constructor.

Detailed Description

Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.

Author

Phani Motamarri, Sambit Das

Constructor & Destructor Documentation

chebyshevOrthogonalizedSubspaceIterationSolver()

dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::chebyshevOrthogonalizedSubspaceIterationSolver	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		double	lowerBoundWantedSpectrum,
		double	lowerBoundUnWantedSpectrum,
		double	upperBoundUnWantedSpectrum,
		const dftParameters &	dftParams )

Constructor.

Parameters

mpi_comm_parent	parent mpi communicator
mpi_comm_domain	domain decomposition mpi communicator
lowerBoundWantedSpectrum	Lower Bound of the Wanted Spectrum.
lowerBoundUnWantedSpectrum	Lower Bound of the UnWanted Spectrum.

~chebyshevOrthogonalizedSubspaceIterationSolver()

dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::~chebyshevOrthogonalizedSubspaceIterationSolver

(

)

Destructor.

Member Function Documentation

reinitSpectrumBounds()

void dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::reinitSpectrumBounds	(	double	lowerBoundWantedSpectrum,
		double	lowerBoundUnWantedSpectrum,
		double	upperBoundUnWantedSpectrum )

reinit spectrum bounds

solve() [1/2]

void dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve	(	operatorDFTClass< dftfe::utils::MemorySpace::HOST > &	operatorMatrix,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		elpaScalaManager &	elpaScala,
		dataTypes::number *	eigenVectorsFlattened,
		const unsigned int	totalNumberWaveFunctions,
		const unsigned int	localVectorSize,
		std::vector< double > &	eigenValues,
		std::vector< double > &	residuals,
		const MPI_Comm &	interBandGroupComm,
		const MPI_Comm &	mpiCommDomain,
		const bool	isFirstFilteringCall,
		const bool	computeResidual,
		const bool	useMixedPrec = false,
		const bool	isFirstScf = false )

Solve a generalized eigen problem.

solve() [2/2]

void dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve ( operatorDFTClass< dftfe::utils::MemorySpace::HOST > & operatorMatrix, std::vector< distributedCPUVec< double > > & eigenVectors, std::vector< double > & eigenValues, std::vector< double > & residuals )

virtual

Solve a generalized eigen problem.

Implements dftfe::eigenSolverClass.

Member Data Documentation

computing_timer

dealii::TimerOutput dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::computing_timer

private

d_dftParams

const dftParameters& dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_dftParams

private

d_lowerBoundUnWantedSpectrum

double dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundUnWantedSpectrum

private

d_lowerBoundWantedSpectrum

double dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundWantedSpectrum

private

d_mpiCommParent

const MPI_Comm dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_mpiCommParent

private

d_upperBoundUnWantedSpectrum

double dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_upperBoundUnWantedSpectrum

private

pcout

dealii::ConditionalOStream dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::pcout

private

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

• workspace/include/chebyshevOrthogonalizedSubspaceIterationSolver.h