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 (World &world, funcT vnucrhon, std::vector< funcT > phis, std::vector< double > eigs, ElectronicStructureParams params)
	DFT ()
virtual	~DFT ()
void	solve (int maxits)
T	matrix_element (const funcT &phii, const funcT &phij)
void	print_matrix_elements (const funcT &phii, const funcT &phij)
virtual void	iterateOutput (const std::vector< funcT > &phis, const std::vector< double > &eigs, const Function< double, NDIM > &rho, const int &iter, bool periodic=false)
double	get_eig (int indx)
funcT	get_phi (int indx)
const std::vector< double > &	eigs ()
const std::vector< funcT > &	phis ()
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_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_coulomb_energy (const World &world, const Function< double, NDIM > &rho, bool spinpol, const double thresh, bool periodic=false)
static double	calculate_tot_xc_energy (const Function< double, NDIM > &rho)

Constructor & Destructor Documentation

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 >::eigs(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::periodic, madness::DFT< T, NDIM >::phis(), madness::World::rank(), and madness::ElectronicStructureParams::thresh.

template<typename T , int NDIM>

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

(

)

template<typename T , int NDIM>

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

virtual

Member Function Documentation

template<typename T , int NDIM>

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

static

References madness::inner().

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(), madness::FunctionDefaults< NDIM >::get_cell_width(), L, and op().

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

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 pi, and psi().

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

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(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::inner(), L, and op().

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

template<typename T , int NDIM>

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

static

References madness::copy(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::trace(), and madness::Function< T, NDIM >::unaryop().

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

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

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(), std::tr1::T(), and madness::Function< T, NDIM >::thresh().

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

inline

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

template<typename T , int NDIM>

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

inline

template<typename T , int NDIM>

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

(

int

maxits

)

---

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

• dft.h
• dft.cc