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

MADNESS 0.10.1

#include <eigsolver.h>

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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, ElectronicStructureParams params)
	Constructor for non-periodic system.

	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.

virtual	~EigSolver ()
	Destructor.

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

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

double	get_eig (int indx)

funcT	get_phi (int indx)

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

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

void	multi_solve (int maxits)

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

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

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

void	solve (int maxits)

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.

Private Attributes
std::vector< poperatorT >	_bops

std::vector< double >	_eigs
	List of the eigenvalues.

std::vector< kvecT >	_kpoints
	List of the ops.

std::vector< IEigSolverObserver< T, NDIM > * >	_obs

std::vector< double >	_occs

std::vector< EigSolverOp< T, NDIM > * >	_ops
	List of the ops.

ElectronicStructureParams	_params

std::vector< funcT >	_phis
	List of the functions.

Function< double, NDIM >	_rho

World &	_world

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

◆ funcT

template<typename T , int NDIM>

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

◆ kvecT

template<typename T , int NDIM>

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

◆ operatorT

template<typename T , int NDIM>

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

◆ poperatorT

template<typename T , int NDIM>

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

Constructor & Destructor Documentation

◆ EigSolver() [1/2]

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 >::_occs, madness::EigSolver< T, NDIM >::_rho, madness::EigSolver< T, NDIM >::compute_rho(), madness::EigSolver< T, NDIM >::eigs(), and madness::EigSolver< T, NDIM >::phis().

◆ EigSolver() [2/2]

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 >::_kpoints, madness::EigSolver< T, NDIM >::_occs, madness::EigSolver< T, NDIM >::_rho, madness::EigSolver< T, NDIM >::compute_rho(), madness::EigSolver< T, NDIM >::eigs(), madness::ElectronicStructureParams::periodic, and madness::EigSolver< T, NDIM >::phis().

◆ ~EigSolver()

template<typename T , int NDIM>

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

virtual

Destructor.

Member Function Documentation

◆ addObserver()

template<typename T , int NDIM>

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

inline

References madness::EigSolver< T, NDIM >::_obs.

◆ compute_rho()

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

◆ eigs()

template<typename T , int NDIM>

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

inline

References madness::EigSolver< T, NDIM >::_eigs.

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

◆ get_eig()

template<typename T , int NDIM>

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

inline

References madness::EigSolver< T, NDIM >::_eigs.

Referenced by test_hydro().

◆ get_phi()

template<typename T , int NDIM>

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

inline

References madness::EigSolver< T, NDIM >::_phis.

Referenced by test_hydro().

◆ make_bsh_operators()

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 madness::Function< T, NDIM >::clear(), DEBUG_STREAM, e(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), and k.

◆ matrix_element()

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 axis, diff(), madness::inner(), NDIM, oi, and op().

◆ multi_solve()

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::EigSolver< T, NDIM >::compute_rho(), madness::gaxpy(), madness::inner(), make_bsh_operators(), madness::Function< T, NDIM >::norm2(), madness::norm2(), oi, op(), pi, madness::scale(), and madness::truncate().

◆ phis()

template<typename T , int NDIM>

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

inline

References madness::EigSolver< T, NDIM >::_phis.

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

◆ prepare_ops()

template<typename T , int NDIM>

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

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

References oi, and op().

◆ print_matrix_elements()

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 axis, DEBUG_STREAM, diff(), madness::inner(), oi, op(), and T().

◆ solve()

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::EigSolver< T, NDIM >::compute_rho(), DEBUG_STREAM, diff(), e(), EIGV_STREAM, madness::FunctionDefaults< NDIM >::get_cell_width(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), k, L, LOG_STREAM, madness::Function< T, NDIM >::norm2(), oi, op(), pi, psi(), madness::Function< T, NDIM >::scale(), thresh, and madness::Function< T, NDIM >::truncate().

Referenced by test_hydro().

◆ update_occupation()

template<typename T , int NDIM>

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

Member Data Documentation

◆ _bops

template<typename T , int NDIM>

std::vector<poperatorT> madness::EigSolver< T, NDIM >::_bops

private

◆ _eigs

template<typename T , int NDIM>

std::vector<double> madness::EigSolver< T, NDIM >::_eigs

private

List of the eigenvalues.

Referenced by madness::EigSolver< T, NDIM >::eigs(), and madness::EigSolver< T, NDIM >::get_eig().

◆ _kpoints

template<typename T , int NDIM>

std::vector<kvecT> madness::EigSolver< T, NDIM >::_kpoints

private

List of the ops.

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

◆ _obs

template<typename T , int NDIM>

std::vector<IEigSolverObserver<T,NDIM>*> madness::EigSolver< T, NDIM >::_obs

private

Referenced by madness::EigSolver< T, NDIM >::addObserver().

◆ _occs

template<typename T , int NDIM>

std::vector<double> madness::EigSolver< T, NDIM >::_occs

private

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

◆ _ops

template<typename T , int NDIM>

std::vector< EigSolverOp<T,NDIM>* > madness::EigSolver< T, NDIM >::_ops

private

List of the ops.

◆ _params

template<typename T , int NDIM>

ElectronicStructureParams madness::EigSolver< T, NDIM >::_params

private

◆ _phis

template<typename T , int NDIM>

std::vector<funcT> madness::EigSolver< T, NDIM >::_phis

private

List of the functions.

Referenced by madness::EigSolver< T, NDIM >::get_phi(), and madness::EigSolver< T, NDIM >::phis().

◆ _rho

template<typename T , int NDIM>

Function<double,NDIM> madness::EigSolver< T, NDIM >::_rho

private

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

◆ _world

template<typename T , int NDIM>

World& madness::EigSolver< T, NDIM >::_world

private

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