madness::DFT< T, NDIM > Class Template Reference

#include <dft.h>

Inheritance diagram for madness::DFT< T, NDIM >:

Collaboration diagram for madness::DFT< T, NDIM >:

Public Member Functions
	DFT ()
	DFT (World &world, funcT vnucrhon, std::vector< funcT > phis, std::vector< double > eigs, ElectronicStructureParams params)
virtual	~DFT ()
const std::vector< double > &	eigs ()
double	get_eig (int indx)
funcT	get_phi (int indx)
virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const Function< double, NDIM > &rho, const int &iter, bool periodic=false)
T	matrix_element (const funcT &phii, const funcT &phij)
const std::vector< funcT > &	phis ()
void	print_matrix_elements (const funcT &phii, const funcT &phij)
void	solve (int maxits)
Public Member Functions inherited from madness::IEigSolverObserver< T, NDIM >
virtual	~IEigSolverObserver ()

Static Public Member Functions
static double	calculate_ke_sp (funcT psi, bool periodic=false)
static double	calculate_tot_coulomb_energy (const World &world, const Function< double, NDIM > &rho, bool spinpol, const double thresh, bool periodic=false)
static double	calculate_tot_ke_sp (const std::vector< funcT > &phis, bool spinpol, bool periodic=false)
static double	calculate_tot_pe_sp (const World &world, const Function< double, NDIM > &rho, const Function< double, NDIM > &vnucrhon, bool spinpol, const double thresh, bool periodic, bool ispotential)
static double	calculate_tot_xc_energy (const Function< double, NDIM > &rho)

Private Types
typedef Function< T, NDIM >	funcT
typedef Vector< double, NDIM >	kvecT

Private Member Functions
World &	world ()

Private Attributes
ElectronicStructureParams	_params
EigSolver< T, NDIM > *	_solver
Function< double, NDIM >	_vnucrhon
World &	_world
EigSolverOp< T, NDIM > *	_xcfunc

Member Typedef Documentation

funcT

template<typename T , int NDIM>

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

private

kvecT

template<typename T , int NDIM>

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

private

Constructor & Destructor Documentation

DFT() [1/2]

template<typename T , int NDIM>

madness::DFT< T, NDIM >::DFT	(	World &	world,
		funcT	vnucrhon,
		std::vector< funcT >	phis,
		std::vector< double >	eigs,
		ElectronicStructureParams	params
	)

References madness::DFT< T, NDIM >::_solver, madness::DFT< T, NDIM >::_xcfunc, madness::DFT< T, NDIM >::eigs(), madness::nonlinear_vector_solver(), madness::DFT< T, NDIM >::phis(), madness::World::rank(), and madness::DFT< T, NDIM >::world().

DFT() [2/2]

template<typename T , int NDIM>

madness::DFT< T, NDIM >::DFT

(

)

~DFT()

template<typename T , int NDIM>

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

virtual

Member Function Documentation

calculate_ke_sp()

template<typename T , int NDIM>

double madness::DFT< T, NDIM >::calculate_ke_sp ( funcT  psi, bool  periodic = false  )

static

References axis, diff(), madness::inner(), madness::nonlinear_vector_solver(), and psi().

calculate_tot_coulomb_energy()

template<typename T , int NDIM>

double madness::DFT< T, NDIM >::calculate_tot_coulomb_energy ( const World &  world, const Function< double, NDIM > &  rho, bool  spinpol, const double  thresh, bool  periodic = false  )

static

References madness::apply(), e(), madness::FunctionDefaults< NDIM >::get_cell_width(), L, madness::nonlinear_vector_solver(), op(), and thresh.

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

calculate_tot_ke_sp()

template<typename T , int NDIM>

double madness::DFT< T, NDIM >::calculate_tot_ke_sp ( const std::vector< funcT > &  phis, bool  spinpol, bool  periodic = false  )

static

References madness::nonlinear_vector_solver(), pi, and psi().

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

calculate_tot_pe_sp()

template<typename T , int NDIM>

double madness::DFT< T, NDIM >::calculate_tot_pe_sp ( const World &  world, const Function< double, NDIM > &  rho, const Function< double, NDIM > &  vnucrhon, bool  spinpol, const double  thresh, bool  periodic, bool  ispotential  )

static

References madness::apply(), madness::copy(), e(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::inner(), L, madness::nonlinear_vector_solver(), op(), thresh, and vnuc().

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

calculate_tot_xc_energy()

template<typename T , int NDIM>

double madness::DFT< T, NDIM >::calculate_tot_xc_energy ( const Function< double, NDIM > &  rho )

static

References madness::copy(), ldaeop(), and madness::nonlinear_vector_solver().

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

eigs()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver.

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

get_eig()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver, and madness::nonlinear_vector_solver().

get_phi()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver, and madness::nonlinear_vector_solver().

iterateOutput()

template<typename T , int NDIM>

void madness::DFT< T, NDIM >::iterateOutput ( const std::vector< funcT > &  phis, const std::vector< double > &  eigs, const Function< double, NDIM > &  rho, const int &  iter, bool  periodic = false  )

virtual

Implements madness::IEigSolverObserver< T, NDIM >.

References madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_ke_sp(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::DFT< T, NDIM >::calculate_tot_xc_energy(), madness::nonlinear_vector_solver(), T(), and madness::Function< T, NDIM >::thresh().

matrix_element()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver, and madness::nonlinear_vector_solver().

phis()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver.

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

print_matrix_elements()

template<typename T , int NDIM>

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

inline

References madness::DFT< T, NDIM >::_solver, and madness::nonlinear_vector_solver().

solve()

template<typename T , int NDIM>

void madness::DFT< T, NDIM >::solve

(

int

maxits

)

world()

template<typename T , int NDIM>

World & madness::DFT< T, NDIM >::world ( )

inlineprivate

References madness::DFT< T, NDIM >::_world.

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

Member Data Documentation

_params

template<typename T , int NDIM>

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

private

_solver

template<typename T , int NDIM>

EigSolver<T,NDIM>* madness::DFT< T, NDIM >::_solver

private

Referenced by madness::DFT< T, NDIM >::DFT(), madness::DFT< T, NDIM >::eigs(), madness::DFT< T, NDIM >::get_eig(), madness::DFT< T, NDIM >::get_phi(), madness::DFT< T, NDIM >::matrix_element(), madness::DFT< T, NDIM >::phis(), and madness::DFT< T, NDIM >::print_matrix_elements().

_vnucrhon

template<typename T , int NDIM>

Function<double,NDIM> madness::DFT< T, NDIM >::_vnucrhon

private

_world

template<typename T , int NDIM>

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

private

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

_xcfunc

template<typename T , int NDIM>

EigSolverOp<T,NDIM>* madness::DFT< T, NDIM >::_xcfunc

private

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

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

• dft.h
• dft.cc