Iterative Eigenvalue solver, extending the generic LRSolver. More...

#include <slr.h>

Inheritance diagram for LR::EigenSolver:

Public Member Functions
	EigenSolver (int nbast, int nocc, const ergo_real fock_matrix, const ergo_real overlap, int n)

virtual	~EigenSolver ()

virtual ergo_real	getPreconditionerShift (int i) const
	returns the preconditioning shift. More...

virtual int	getInitialGuess (VarVectorCollection &vecs)
	generate the starting guess for the HOMO-LUMO excitation by placing one in th the right position. More...

virtual bool	getResidual (VarVectorCollection &residualv)
	get residual of the eigenvalue problem. More...

virtual void	increaseSubspaceLimit (int newSize)
	expands above the default limit More...

ergo_real	getFreq (int i) const

void	computeMoments (OneElOperator &dipx, OneElOperator &dipy, OneElOperator &dipz)

ergo_real	getTransitionMoment2 (int i) const

Public Member Functions inherited from LR::LRSolver
	LRSolver (int nbast, int nocc, const ergo_real fock_matrix, const ergo_real s)
	Initialize the solver by computing the diagonal of the E2 operator as needed for preconditioning. More...

virtual	~LRSolver ()

bool	solve (E2Evaluator &e, bool diskMode=false)
	Solves the problem defined by the subclass. More...

void	computeExactE2Diag (E2Evaluator &e2)

Private Attributes
ergo_real *	ritzVals
	recent ritz values in the subspace. More...

ergo_real *	transMoms2
	most recent SQUARED transition moments. More...

int	nStates
	number of excited states to compute More...

int	nConverged
	number of already converged eigenvalues More...

ergo_real *	last_ev
	most recent eigenvectors in the reduced space More...

Additional Inherited Members
Public Attributes inherited from LR::LRSolver
ergo_real	convThreshold
	iterative method convergence threshold More...

int	maxSubspaceSize
	current subspace size limit. More...

Protected Member Functions inherited from LR::LRSolver
void	getAvMinusFreqSv (ergo_real f, ergo_real *weights, VarVector &r)
	Computes a vector built of base vectors with specified vectors. More...

void	projectOnSubspace (const VarVector &full, ergo_real *w)
	Projects vector. More...

void	buildVector (const ergo_real *w, VarVector &full)
	Build full fector from the reduced form. More...

void	operToVec (OneElOperator &oper, VarVector &res) const
	Transform square operator to the vector form. More...

ergo_real	setE2diag (int nbast, int nocc, const ergo_real fock_matrix, const ergo_real s)
	setE2diag is called by the constructor to fill in the approximation of the E[2] operator diagonal. More...

virtual void	addToSpace (VarVectorCollection &vecs, E2Evaluator &e2)
	extends the subspace with v and its transformed vector Av. More...

void	mo2ao (int nbast, const ergo_real mo, ergo_real ao) const

void	ao2mo (int nbast, const ergo_real ao, ergo_real mo) const
	computes mo := cmo'aocmo More...

Protected Attributes inherited from LR::LRSolver
VarVector	e2diag
	approximation to the diagonal of E2 operator More...

int	subspaceSize
	current subspace size More...

SmallMatrix	eSub
	E[2] matrix projected onto subspace. More...

SmallMatrix	sSub
	S[2] matrix projected onto subspace. More...

ergo_real *	xSub
	solution vector projected onto subspace More...

int	nbast
	number of basis functions More...

int	nocc
	number of occupied orbitals More...

VarVectorCollection	vects
	base vectors More...

Static Protected Attributes inherited from LR::LRSolver
static const int	MVEC = 200
	default limit for subspace size More...

Detailed Description

Iterative Eigenvalue solver, extending the generic LRSolver.

Constructor & Destructor Documentation

LR::EigenSolver::EigenSolver	(	int	nbast,
		int	nocc,
		const ergo_real *	fock_matrix,
		const ergo_real *	overlap,
		int	n
	)

inline

virtual LR::EigenSolver::~EigenSolver ( )

inlinevirtual

Member Function Documentation

void LR::EigenSolver::computeMoments	(	OneElOperator &	dipx,
		OneElOperator &	dipy,
		OneElOperator &	dipz
	)

References LR::LRSolver::ao2mo(), LR::dot(), LR::OneElOperator::getOper(), LR::LRSolver::nbast, LR::LRSolver::nocc, LR::LRSolver::operToVec(), LR::LRSolver::projectOnSubspace(), LR::VarVector::setFromFull(), LR::LRSolver::subspaceSize, and UNIT_one_eV.

Referenced by es_getexc().

ergo_real LR::EigenSolver::getFreq ( int i ) const

inline

Referenced by es_getexc().

int LR::EigenSolver::getInitialGuess ( VarVectorCollection & v )

virtual

generate the starting guess for the HOMO-LUMO excitation by placing one in th the right position.

Do it the lazy way: creating VarVector directly risks inconsistiency when the internal representation of VarVector changes.

Implements LR::LRSolver.

References LR::LRSolver::e2diag, LR::LRSolver::nbast, LR::LRSolver::nocc, LR::VarVector::nvar, and LR::VarVectorCollection::setSize().

virtual ergo_real LR::EigenSolver::getPreconditionerShift ( int i ) const

inlinevirtual

returns the preconditioning shift.

Proper preconditioning is vital for the quick convergence.

Implements LR::LRSolver.

bool LR::EigenSolver::getResidual ( VarVectorCollection & residualv )

virtual

get residual of the eigenvalue problem.

This is done in following steps: Solution in the subspace: [ Xsub, lambda ] = eig(eSub, Ssub); Pick first positive eigenvalue l1 = lambda(step+1); Pick corresponding eigenvector: Xsub = Xsub(:,step+1); Residual Vector: residualv = (Av-l1*Sv)*Xsub;

Implements LR::LRSolver.

References LR::LRSolver::convThreshold, do_output(), LR::dot(), LR::LRSolver::eSub, LR::LRSolver::getAvMinusFreqSv(), mat::ggev(), LOG_AREA_LR, LOG_CAT_ERROR, LOG_CAT_INFO, LR::VarVectorCollection::setSize(), LR::LRSolver::sSub, and LR::LRSolver::subspaceSize.

ergo_real LR::EigenSolver::getTransitionMoment2 ( int i ) const

inline

Referenced by es_getexc().

void LR::EigenSolver::increaseSubspaceLimit ( int newSize )

virtual

expands above the default limit

Reimplemented from LR::LRSolver.

References LR::LRSolver::increaseSubspaceLimit(), and LR::LRSolver::maxSubspaceSize.

Referenced by es_getexc().

Member Data Documentation

ergo_real* LR::EigenSolver::last_ev

private

most recent eigenvectors in the reduced space

int LR::EigenSolver::nConverged

private

number of already converged eigenvalues

int LR::EigenSolver::nStates

private

number of excited states to compute

ergo_real* LR::EigenSolver::ritzVals

private

recent ritz values in the subspace.

ergo_real* LR::EigenSolver::transMoms2

private

most recent SQUARED transition moments.

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

source/slr.h
source/slr.cc

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation