DFT-EFE: dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace > Class Template Reference

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A derived class of OperatorContext to encapsulate the action of a discrete operator on vectors, matrices, etc. More...

#include <RayleighRitzEigenSolver.h>

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Public Types
using	ValueType = blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperand >
	define ValueType as the superior (bigger set) of the ValueTypeOperator and ValueTypeOperand (e.g., between double and complex<double>, complex<double> is the bigger set) More...

using	RealType = blasLapack::real_type< ValueType >

using	OpContext = OperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >

Public Member Functions
	RayleighRitzEigenSolver (const size_type eigenVectorBatchSize, const ElpaScalapackManager &elpaScala, std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > > mpiPatternP2P, std::shared_ptr< LinAlgOpContext< memorySpace > > linAlgOpContext, const bool useScalpack=true)
	Constructor. More...

	~RayleighRitzEigenSolver ()=default
	Default Destructor. More...

EigenSolverError	solve (const OpContext &A, std::vector< RealType > &eigenValues, MultiVector< ValueType, memorySpace > &eigenVectors, bool computeEigenVectors=false)

EigenSolverError	solve (const OpContext &A, const OpContext &B, std::vector< RealType > &eigenValues, MultiVector< ValueType, memorySpace > &eigenVectors, bool computeEigenVectors=false)

Private Member Functions
void	computeXTransOpX (MultiVector< ValueTypeOperand, memorySpace > &X, utils::MemoryStorage< ValueType, memorySpace > &S, const OpContext &Op, const bool &useBatched=true)

void	computeXTransOpX (MultiVector< ValueTypeOperand, memorySpace > &X, const std::shared_ptr< const ProcessGrid > &processGrid, ScaLAPACKMatrix< ValueType > &overlapMatPar, const OpContext &Op)

Private Attributes
std::shared_ptr< MultiVector< ValueType, memorySpace > >	d_XinBatchSmall

std::shared_ptr< MultiVector< ValueType, memorySpace > >	d_XinBatch

std::shared_ptr< MultiVector< ValueType, memorySpace > >	d_XoutBatchSmall

std::shared_ptr< MultiVector< ValueType, memorySpace > >	d_XoutBatch

size_type	d_batchSizeSmall

const size_type	d_eigenVecBatchSize

const ElpaScalapackManager *	d_elpaScala

const bool	d_useELPA

const bool	d_useScalapack

Detailed Description

template<typename ValueTypeOperator, typename ValueTypeOperand, utils::MemorySpace memorySpace>
class dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >

A derived class of OperatorContext to encapsulate the action of a discrete operator on vectors, matrices, etc.

Template Parameters

ValueTypeOperator	The datatype (float, double, complex<double>, etc.) for the underlying operator
ValueTypeOperand	The datatype (float, double, complex<double>, etc.) of the vector, matrices, etc. on which the operator will act
memorySpace	The meory sapce (HOST, DEVICE, HOST_PINNED, etc.) in which the data of the operator and its operands reside

Member Typedef Documentation

◆ OpContext

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::OpContext = OperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>

◆ RealType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType = blasLapack::real_type<ValueType>

◆ ValueType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType = blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperand>

define ValueType as the superior (bigger set) of the ValueTypeOperator and ValueTypeOperand (e.g., between double and complex<double>, complex<double> is the bigger set)

Constructor & Destructor Documentation

◆ RayleighRitzEigenSolver()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RayleighRitzEigenSolver	(	const size_type	eigenVectorBatchSize,
		const ElpaScalapackManager &	elpaScala,
		std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > >	mpiPatternP2P,
		std::shared_ptr< LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const bool	useScalpack = `true`
	)

Constructor.

◆ ~RayleighRitzEigenSolver()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::~RayleighRitzEigenSolver ( )

default

Default Destructor.

Member Function Documentation

◆ computeXTransOpX() [1/2]

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

void dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::computeXTransOpX	(	MultiVector< ValueTypeOperand, memorySpace > &	X,
		const std::shared_ptr< const ProcessGrid > &	processGrid,
		ScaLAPACKMatrix< ValueType > &	overlapMatPar,
		const OpContext &	Op
	)

private

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◆ computeXTransOpX() [2/2]

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

void dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::computeXTransOpX	(	MultiVector< ValueTypeOperand, memorySpace > &	X,
		utils::MemoryStorage< ValueType, memorySpace > &	S,
		const OpContext &	Op,
		const bool &	useBatched = `true`
	)

private

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◆ solve() [1/2]

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

EigenSolverError dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::solve	(	const OpContext &	A,
		const OpContext &	B,
		std::vector< RealType > &	eigenValues,
		MultiVector< ValueType, memorySpace > &	eigenVectors,
		bool	computeEigenVectors = `false`
	)

In this case we solve the Kohn Sham GHEP for any general X Performs cholesky factorization for orthogonalization internally. SConj = X^T M X SConj=LConj*L^{T} Lconj^{-1} compute compute HSConjProj= Lconj^{-1}*HConjProj*(Lconj^{-1})^C (C denotes conjugate transpose LAPACK notation) compute standard eigendecomposition HSConjProj: {QConjPrime,D} HSConjProj=QConjPrime*D*QConjPrime^{C} QConj={Lc^{-1}}^{C}*QConjPrime rotate the basis in the subspace X^{T}={QConjPrime}^{C}*LConj^{-1}*X^{T}, stored in the column major format In the above we use Q^{T}={QConjPrime}^{C}*LConj^{-1} In other words, X_O^T H X_O Q = \lambda X_O^T M X_O Q , or, H X = \lambda M X if X = X_O Q where X_O = X((LInv)^C) (C is conj trans)

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◆ solve() [2/2]

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

EigenSolverError dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::solve	(	const OpContext &	A,
		std::vector< RealType > &	eigenValues,
		MultiVector< ValueType, memorySpace > &	eigenVectors,
		bool	computeEigenVectors = `false`
	)

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Member Data Documentation

◆ d_batchSizeSmall

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

size_type dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_batchSizeSmall

private

◆ d_eigenVecBatchSize

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const size_type dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_eigenVecBatchSize

private

◆ d_elpaScala

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const ElpaScalapackManager* dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_elpaScala

private

◆ d_useELPA

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const bool dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_useELPA

private

◆ d_useScalapack

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const bool dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_useScalapack

private

◆ d_XinBatch

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::shared_ptr<MultiVector<ValueType, memorySpace> > dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_XinBatch

private

◆ d_XinBatchSmall

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::shared_ptr<MultiVector<ValueType, memorySpace> > dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_XinBatchSmall

private

◆ d_XoutBatch

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::shared_ptr<MultiVector<ValueType, memorySpace> > dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_XoutBatch

private

◆ d_XoutBatchSmall

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::shared_ptr<MultiVector<ValueType, memorySpace> > dftefe::linearAlgebra::RayleighRitzEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_XoutBatchSmall

private

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

src/linearAlgebra/RayleighRitzEigenSolver.h
src/linearAlgebra/RayleighRitzEigenSolver.t.cpp