LR::EigenSolver Class Reference

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
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

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 ( ) [inline, virtual]

Member Function Documentation

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

ergo_real LR::EigenSolver::getFreq ( int i ) const [inline]

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.

virtual ergo_real LR::EigenSolver::getPreconditionerShift ( int i ) const [inline, virtual]

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.

ergo_real LR::EigenSolver::getTransitionMoment2 ( int i ) const [inline]