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 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 2 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 3 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 4 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 5 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 6 > &xvals, double fvals, int npts) const

virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?

virtual bool	screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) 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 ()
	Override this change level refinement for 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 &key, const Tensor< double > &tensor) 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.