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.
virtual int	getInitialGuess (VarVectorCollection &vecs)
	generate the starting guess for the HOMO-LUMO excitation by placing one in th the right position.
virtual bool	getResidual (VarVectorCollection &residualv)
	get residual of the eigenvalue problem.
virtual void	increaseSubspaceLimit (int newSize)
	expands above the default limit
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.
virtual	~LRSolver ()
bool	solve (E2Evaluator &e, bool diskMode=false)
	Solves the problem defined by the subclass.
void	computeExactE2Diag (E2Evaluator &e2)

Private Attributes
ergo_real *	ritzVals
	recent ritz values in the subspace.
ergo_real *	transMoms2
	most recent SQUARED transition moments.
int	nStates
	number of excited states to compute
int	nConverged
	number of already converged eigenvalues
ergo_real *	last_ev
	most recent eigenvectors in the reduced space

Additional Inherited Members
Public Attributes inherited from LR::LRSolver
ergo_real	convThreshold
	iterative method convergence threshold
int	maxSubspaceSize
	current subspace size limit.
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.
void	projectOnSubspace (const VarVector &full, ergo_real *w)
	Projects vector.
void	buildVector (const ergo_real *w, VarVector &full)
	Build full fector from the reduced form.
void	operToVec (OneElOperator &oper, VarVector &res) const
	Transform square operator to the vector form.
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.
virtual void	addToSpace (VarVectorCollection &vecs, E2Evaluator &e2)
	extends the subspace with v and its transformed vector Av.
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
Protected Attributes inherited from LR::LRSolver
VarVector	e2diag
	approximation to the diagonal of E2 operator
int	subspaceSize
	current subspace size
SmallMatrix	eSub
	E[2] matrix projected onto subspace.
SmallMatrix	sSub
	S[2] matrix projected onto subspace.
ergo_real *	xSub
	solution vector projected onto subspace
int	nbast
	number of basis functions
int	nocc
	number of occupied orbitals
VarVectorCollection	vects
	base vectors
Static Protected Attributes inherited from LR::LRSolver
static const int	MVEC = 200
	default limit for subspace size

Detailed Description

Iterative Eigenvalue solver, extending the generic LRSolver.

Constructor & Destructor Documentation

◆ EigenSolver()

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

inline

References last_ev, LR::LRSolver::LRSolver(), LR::LRSolver::MVEC, LR::LRSolver::nbast, nConverged, LR::LRSolver::nocc, nStates, ritzVals, LR::LRSolver::setE2diag(), and transMoms2.

◆ ~EigenSolver()

virtual LR::EigenSolver::~EigenSolver ( )

inlinevirtual

References last_ev, ritzVals, and transMoms2.

Member Function Documentation

◆ computeMoments()

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

References LR::LRSolver::ao2mo(), LR::dot(), LR::OneElOperator::getOper(), last_ev, LR::LRSolver::nbast, LR::LRSolver::nocc, nStates, LR::LRSolver::operToVec(), LR::LRSolver::projectOnSubspace(), ritzVals, LR::VarVector::setFromFull(), LR::LRSolver::subspaceSize, transMoms2, and UNIT_one_eV.

Referenced by es_getexc().

◆ getFreq()

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

inline

References ritzVals.

Referenced by es_getexc().

◆ getInitialGuess()

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, nStates, and LR::VarVectorCollection::setSize().

◆ getPreconditionerShift()

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.

References nConverged, and ritzVals.

◆ getResidual()

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(), last_ev, LOG_AREA_LR, LOG_CAT_ERROR, LOG_CAT_INFO, nConverged, nStates, ritzVals, LR::VarVectorCollection::setSize(), LR::LRSolver::sSub, LR::LRSolver::subspaceSize, and template_blas_sqrt().

◆ getTransitionMoment2()

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

inline

References transMoms2.

Referenced by es_getexc().

◆ increaseSubspaceLimit()

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

virtual

expands above the default limit

Reimplemented from LR::LRSolver.

References LR::LRSolver::increaseSubspaceLimit(), LR::LRSolver::maxSubspaceSize, ritzVals, and transMoms2.

Referenced by es_getexc().

Member Data Documentation

◆ last_ev

ergo_real* LR::EigenSolver::last_ev

private

most recent eigenvectors in the reduced space

Referenced by computeMoments(), EigenSolver(), getResidual(), and ~EigenSolver().

◆ nConverged

int LR::EigenSolver::nConverged

private

number of already converged eigenvalues

Referenced by EigenSolver(), getPreconditionerShift(), and getResidual().

◆ nStates

int LR::EigenSolver::nStates

private

number of excited states to compute

Referenced by computeMoments(), EigenSolver(), getInitialGuess(), and getResidual().

◆ ritzVals

ergo_real* LR::EigenSolver::ritzVals

private

recent ritz values in the subspace.

Referenced by computeMoments(), EigenSolver(), getFreq(), getPreconditionerShift(), getResidual(), increaseSubspaceLimit(), and ~EigenSolver().

◆ transMoms2

ergo_real* LR::EigenSolver::transMoms2

private

most recent SQUARED transition moments.

Referenced by computeMoments(), EigenSolver(), getTransitionMoment2(), increaseSubspaceLimit(), and ~EigenSolver().

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

◆ EigenSolver()

◆ ~EigenSolver()

Member Function Documentation

◆ computeMoments()

◆ getFreq()

◆ getInitialGuess()

◆ getPreconditionerShift()

◆ getResidual()

◆ getTransitionMoment2()

◆ increaseSubspaceLimit()

Member Data Documentation

◆ last_ev

◆ nConverged

◆ nStates

◆ ritzVals

◆ transMoms2