xc_functor< NDIM > Class Template Reference

Functor for the exchange correlation potential. More...

Inheritance diagram for xc_functor< NDIM >:

Collaboration diagram for xc_functor< NDIM >:

Public Member Functions
	xc_functor ()
	xc_functor (std::vector< atom_information< NDIM > > atoms)
double	operator() (const Vector< double, NDIM > &r) const
	returns the slater potential
Public Member Functions inherited from madness::FunctionFunctorInterface< double, NDIM >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual void	operator() (const Vector< double *, 1 > &, double *, int) const
virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?
virtual bool	screened (const Vector< double, NDIM > &, const Vector< double, NDIM > &) const
	Can we screen this function based on the bounding box information?
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale
virtual Level	special_level () const
	Override this to change the minimum level of refinement at special points (default is 6).
virtual std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply.
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &, const Tensor< double > &) const

Private Member Functions
double	density (const Vector< double, NDIM > &r) const
	forms the density
double	get_distance (Vector< double, NDIM > elec, Vector< double, NDIM > nuc) const
	computes distance between coordinate of electron and coordinate of nucleus
double	xc_potential (const Vector< double, NDIM > &r) const
	equation for the slater potential

Private Attributes
std::vector< atom_information< NDIM > >	atoms
	Needed information about the molecule to apply asymtotic correction.

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, NDIM >
typedef GenTensor< double >	coeffT
typedef Key< NDIM >	keyT
typedef double	value_type
Public Attributes inherited from madness::FunctionFunctorInterface< double, NDIM >
Level	special_level_

Detailed Description

template<unsigned long int NDIM>
class xc_functor< NDIM >

Functor for the exchange correlation potential.

Asymptotic correction for DFT. In the correction the xc-potential is replaced by an 1/r term far away from the nuclei to give the correct asymptotic behavior. Close to the nuclei the standard xc-potential is used. The transition between the different potentials is achieved via a linear interpolation. This is a test code to compute the corrected potential in 1D or 2D. The density functional is computed using the slater potential. The orbitals have to be inserted manually in the xc_functor class in the density() function. The molecule/atom has to be initialized manually in the main function and has to be stored as a vector of atom_information.

Constructor & Destructor Documentation

xc_functor() [1/2]

template<unsigned long int NDIM>

xc_functor< NDIM >::xc_functor ( )

inline

xc_functor() [2/2]

template<unsigned long int NDIM>

xc_functor< NDIM >::xc_functor ( std::vector< atom_information< NDIM > > atoms )

inline

References atoms.

Member Function Documentation

density()

template<unsigned long int NDIM>

double xc_functor< NDIM >::density ( const Vector< double, NDIM > & r ) const

inlineprivate

forms the density

References atoms, density(), and get_distance().

Referenced by density(), and xc_potential().

get_distance()

template<unsigned long int NDIM>

double xc_functor< NDIM >::get_distance ( Vector< double, NDIM > elec, Vector< double, NDIM > nuc ) const

inlineprivate

computes distance between coordinate of electron and coordinate of nucleus

References madness::distance(), and NDIM.

Referenced by density().

operator()()

template<unsigned long int NDIM>

double xc_functor< NDIM >::operator() ( const Vector< double, NDIM > & r ) const

inline

returns the slater potential

References xc_potential().

xc_potential()

template<unsigned long int NDIM>

double xc_functor< NDIM >::xc_potential ( const Vector< double, NDIM > & r ) const

inlineprivate

equation for the slater potential

References density(), and pow().

Referenced by operator()().

Member Data Documentation

atoms

template<unsigned long int NDIM>

std::vector<atom_information<NDIM> > xc_functor< NDIM >::atoms

private

Needed information about the molecule to apply asymtotic correction.

Referenced by xc_functor(), and density().

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

• ac_corr.cc