MADNESS: madness::EigSolver< T, NDIM > Class Template Reference

MADNESS version 0.9

#include <eigsolver.h>

Public Types
typedef Function< T, NDIM >	funcT

typedef Vector< double, NDIM >	kvecT

typedef SeparatedConvolution < double, NDIM >	operatorT

typedef std::shared_ptr < operatorT >	poperatorT

Public Member Functions
	EigSolver (World &world, std::vector< funcT > phis, std::vector< double > eigs, std::vector< EigSolverOp< T, NDIM > * > ops, std::vector< kvecT > kpoints, ElectronicStructureParams params)
	Constructor for periodic system. More...

	EigSolver (World &world, std::vector< funcT > phis, std::vector< double > eigs, std::vector< EigSolverOp< T, NDIM > * > ops, ElectronicStructureParams params)
	Constructor for non-periodic system. More...

virtual	~EigSolver ()
	Destructor. More...

void	solve (int maxits)

void	multi_solve (int maxits)

double	get_eig (int indx)

funcT	get_phi (int indx)

const std::vector< funcT > &	phis ()

const std::vector< double > &	eigs ()

void	addObserver (IEigSolverObserver< T, NDIM > *obs)

T	matrix_element (const funcT &phii, const funcT &phij)
	Computes a matrix element given the left and right functions. More...

void	print_matrix_elements (const funcT &phii, const funcT &phij)
	Prints a matrix element given the left and right functions. More...

void	prepare_ops ()
	Preprocesses the operators for doing an iteration of "eigensolving". More...

void	make_bsh_operators ()
	Makes the BSH Green's functions for the parallel solver (multi_solve()). More...

void	update_occupation ()

Static Public Member Functions
static funcT	compute_rho (std::vector< funcT > phis, std::vector< double > occs, const World &world)
	Computes the electronic density. More...

Detailed Description

template<typename T, int NDIM>
class madness::EigSolver< T, NDIM >

The EigSolver class is the class that is the workhorse of both the Hartree Fock and the DFT algorithms. This class relies on the wrapper class to give it a list of operators to implement as its potential. This should allow for much more reuse.

Member Typedef Documentation

template<typename T, int NDIM>

typedef Function<T,NDIM> madness::EigSolver< T, NDIM >::funcT

template<typename T, int NDIM>

typedef Vector<double,NDIM> madness::EigSolver< T, NDIM >::kvecT

template<typename T, int NDIM>

typedef SeparatedConvolution<double,NDIM> madness::EigSolver< T, NDIM >::operatorT

template<typename T, int NDIM>

typedef std::shared_ptr<operatorT> madness::EigSolver< T, NDIM >::poperatorT

Constructor & Destructor Documentation

template<typename T , int NDIM>

madness::EigSolver< T, NDIM >::EigSolver	(	World &	world,
		std::vector< funcT >	phis,
		std::vector< double >	eigs,
		std::vector< EigSolverOp< T, NDIM > * >	ops,
		std::vector< kvecT >	kpoints,
		ElectronicStructureParams	params
	)

Constructor for periodic system.

References madness::EigSolver< T, NDIM >::compute_rho().

template<typename T , int NDIM>

madness::EigSolver< T, NDIM >::EigSolver	(	World &	world,
		std::vector< funcT >	phis,
		std::vector< double >	eigs,
		std::vector< EigSolverOp< T, NDIM > * >	ops,
		ElectronicStructureParams	params
	)

Constructor for non-periodic system.

References madness::EigSolver< T, NDIM >::compute_rho(), and madness::ElectronicStructureParams::periodic.

template<typename T , int NDIM>

madness::EigSolver< T, NDIM >::~EigSolver ( )

virtual

Destructor.

Member Function Documentation

template<typename T, int NDIM>

void madness::EigSolver< T, NDIM >::addObserver ( IEigSolverObserver< T, NDIM > * obs )

inline

template<typename T , int NDIM>

Function< T, NDIM > madness::EigSolver< T, NDIM >::compute_rho	(	std::vector< funcT >	phis,
		std::vector< double >	occs,
		const World &	world
	)

static

Computes the electronic density.

References madness::square(), and madness::Function< T, NDIM >::truncate().

Referenced by madness::EigSolver< T, NDIM >::EigSolver(), madness::EigSolver< T, NDIM >::multi_solve(), and madness::EigSolver< T, NDIM >::solve().

template<typename T, int NDIM>

const std::vector<double>& madness::EigSolver< T, NDIM >::eigs ( )

inline

template<typename T, int NDIM>

double madness::EigSolver< T, NDIM >::get_eig ( int indx )

inline

template<typename T, int NDIM>

funcT madness::EigSolver< T, NDIM >::get_phi ( int indx )

inline

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::make_bsh_operators ( )

Makes the BSH Green's functions for the parallel solver (multi_solve()).

References DEBUG_STREAM, madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), k, and sqrt().

template<typename T , int NDIM>

T madness::EigSolver< T, NDIM >::matrix_element	(	const funcT &	phii,
		const funcT &	phij
	)

Computes a matrix element given the left and right functions.

References madness::EigSolverOp< T, NDIM >::coeff(), madness::inner(), madness::EigSolverOp< T, NDIM >::is_od(), madness::EigSolverOp< T, NDIM >::is_rd(), NDIM, op(), madness::EigSolverOp< T, NDIM >::op_o(), and madness::EigSolverOp< T, NDIM >::op_r().

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::multi_solve ( int maxits )

This solver has been optimized for usage in parallel. This solver processes each eigenfunction in a parallel fashion.

References madness::apply(), madness::EigSolverOp< T, NDIM >::coeff(), madness::EigSolver< T, NDIM >::compute_rho(), madness::gaxpy(), madness::inner(), madness::EigSolverOp< T, NDIM >::is_od(), madness::EigSolverOp< T, NDIM >::is_rd(), make_bsh_operators(), madness::EigSolverOp< T, NDIM >::multi_op_o(), madness::EigSolverOp< T, NDIM >::multi_op_r(), madness::norm2(), madness::Function< T, NDIM >::norm2(), op(), pi, madness::scale(), and madness::truncate().

template<typename T, int NDIM>

const std::vector<funcT>& madness::EigSolver< T, NDIM >::phis ( )

inline

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::prepare_ops ( )

Preprocesses the operators for doing an iteration of "eigensolving".

References madness::EigSolverOp< T, NDIM >::is_rd(), op(), and madness::EigSolverOp< T, NDIM >::prepare_op().

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::print_matrix_elements	(	const funcT &	phii,
		const funcT &	phij
	)

Prints a matrix element given the left and right functions.

References madness::EigSolverOp< T, NDIM >::coeff(), DEBUG_STREAM, madness::inner(), madness::EigSolverOp< T, NDIM >::is_od(), madness::EigSolverOp< T, NDIM >::is_rd(), madness::EigSolverOp< T, NDIM >::messsageME(), op(), madness::EigSolverOp< T, NDIM >::op_o(), madness::EigSolverOp< T, NDIM >::op_r(), and std::tr1::T().

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::solve ( int maxits )

This solver has not been optimized for usage in parallel. This solver processes each eigenfunction in a serial fashion.

References madness::apply(), madness::EigSolverOp< T, NDIM >::coeff(), madness::EigSolver< T, NDIM >::compute_rho(), DEBUG_STREAM, EIGV_STREAM, madness::FunctionDefaults< NDIM >::get_cell_width(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::EigSolverOp< T, NDIM >::is_od(), madness::EigSolverOp< T, NDIM >::is_rd(), k, L, LOG_STREAM, madness::Function< T, NDIM >::norm2(), op(), madness::EigSolverOp< T, NDIM >::op_o(), madness::EigSolverOp< T, NDIM >::op_r(), pi, psi(), madness::Function< T, NDIM >::scale(), sqrt(), thresh, and madness::Function< T, NDIM >::truncate().

template<typename T , int NDIM>

void madness::EigSolver< T, NDIM >::update_occupation ( )

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