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

#include <dft.h>

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

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

Public Types
typedef Function< T, NDIM >	funcT

Public Member Functions
	DFTNuclearChargeDensityOp (World &world, funcT rhon, double coeff, double thresh, bool periodic)
	~DFTNuclearChargeDensityOp ()
virtual bool	is_od ()
	Is there an orbitally-dependent term?
virtual bool	is_rd ()
	Is there a density-dependent term?
virtual funcT	op_r (const funcT &rho, const funcT &psi)
	Density-dependent portion of operator.
void	prepare_op (Function< double, NDIM > rho)
Public Member Functions inherited from madness::EigSolverOp< T, NDIM >
	EigSolverOp (World &world, double coeff, double thresh)
virtual	~EigSolverOp ()
double	coeff ()
std::string	messsageME ()
virtual std::vector< funcT >	multi_op_o (const std::vector< funcT > &phis)
	Orbital-dependent portion of operator.
virtual std::vector< funcT >	multi_op_r (const funcT &rho, const std::vector< funcT > &phis)
	Density-dependent portion of operator.
virtual funcT	op_o (const std::vector< funcT > &phis, const funcT &psi)
	Orbital-dependent portion of operator.
virtual void	prepare_op (funcT rho)
	Build the potential from a density if a density-dependent operator.

Private Attributes
funcT	_rhon
funcT	_Vnuc

Additional Inherited Members
Public Attributes inherited from madness::EigSolverOp< T, NDIM >
World &	_world
Protected Member Functions inherited from madness::EigSolverOp< T, NDIM >
void	messageME (std::string messageME)
double	thresh ()

Member Typedef Documentation

funcT

template<typename T , int NDIM>

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

Constructor & Destructor Documentation

DFTNuclearChargeDensityOp()

template<typename T , int NDIM>

madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp	(	World &	world,
		funcT	rhon,
		double	coeff,
		double	thresh,
		bool	periodic
	)

References madness::DFTNuclearChargeDensityOp< T, NDIM >::_rhon, madness::DFTNuclearChargeDensityOp< T, NDIM >::_Vnuc, madness::apply(), e(), madness::FunctionDefaults< NDIM >::get_cell_width(), L, madness::EigSolverOp< T, NDIM >::messageME(), madness::nonlinear_vector_solver(), and madness::EigSolverOp< T, NDIM >::thresh().

~DFTNuclearChargeDensityOp()

template<typename T , int NDIM>

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

inline

Member Function Documentation

is_od()

template<typename T , int NDIM>

virtual bool madness::DFTNuclearChargeDensityOp< T, NDIM >::is_od ( )

inlinevirtual

Is there an orbitally-dependent term?

Implements madness::EigSolverOp< T, NDIM >.

is_rd()

template<typename T , int NDIM>

virtual bool madness::DFTNuclearChargeDensityOp< T, NDIM >::is_rd ( )

inlinevirtual

Is there a density-dependent term?

Implements madness::EigSolverOp< T, NDIM >.

op_r()

template<typename T , int NDIM>

Function< T, NDIM > madness::DFTNuclearChargeDensityOp< T, NDIM >::op_r ( const funcT &  rho, const funcT &  psi  )

virtual

Density-dependent portion of operator.

Reimplemented from madness::EigSolverOp< T, NDIM >.

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

prepare_op()

template<typename T , int NDIM>

void madness::DFTNuclearChargeDensityOp< T, NDIM >::prepare_op ( Function< double, NDIM >  rho )

inline

Member Data Documentation

_rhon

template<typename T , int NDIM>

funcT madness::DFTNuclearChargeDensityOp< T, NDIM >::_rhon

private

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

_Vnuc

template<typename T , int NDIM>

funcT madness::DFTNuclearChargeDensityOp< T, NDIM >::_Vnuc

private

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

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

• dft.h
• dft.cc