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 More...
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? More...
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? More...
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale More...
virtual Level	special_level ()
	Override this change level refinement for special points (default is 6) More...
virtual std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply. More...
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()? More...
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 More...
double	get_distance (Vector< double, NDIM > elec, Vector< double, NDIM > nuc) const
	computes distance between coordinate of electron and coordinate of nucleus More...
double	xc_potential (const Vector< double, NDIM > &r) const
	equation for the slater potential More...

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

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

Member Function Documentation

density()

template<unsigned long int NDIM>

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

inlineprivate

forms the density

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.

operator()()

template<unsigned long int NDIM>

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

inlinevirtual

returns the slater potential

Implements madness::FunctionFunctorInterface< double, NDIM >.

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 pow().

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.

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

• ac_corr.cc