GaussianNucleusFunctor Class Reference

Inheritance diagram for GaussianNucleusFunctor:

Collaboration diagram for GaussianNucleusFunctor:

Public Member Functions
	GaussianNucleusFunctor (Molecule &molecule, double bohr_rad)
std::vector< int >	get_Alist ()
int	get_num_atoms ()
std::vector< coord_3d >	get_Rlist ()
std::vector< double >	get_xi ()
std::vector< int >	get_Zlist ()
double	operator() (const coord_3d &r) const
Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
	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 double	operator() (const Vector< double, NDIM > &x) const=0
	You should implement this to return f(x)
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 Attributes
std::vector< int >	m_Alist
std::vector< coord_3d >	m_Rlist
std::vector< double >	m_xi
std::vector< int >	m_Zlist

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double >	coeffT
typedef Key< NDIM >	keyT
typedef double	value_type
Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level	special_level_

Constructor & Destructor Documentation

GaussianNucleusFunctor()

GaussianNucleusFunctor::GaussianNucleusFunctor ( Molecule &  molecule, double  bohr_rad  )

inline

References madness::Molecule::get_all_coords_vec(), madness::Molecule::get_atomic_number(), m_Alist, m_Rlist, m_xi, m_Zlist, molecule, and pow().

Member Function Documentation

get_Alist()

std::vector< int > GaussianNucleusFunctor::get_Alist ( )

inline

References m_Alist.

get_num_atoms()

int GaussianNucleusFunctor::get_num_atoms ( )

inline

References m_Rlist.

get_Rlist()

std::vector< coord_3d > GaussianNucleusFunctor::get_Rlist ( )

inline

References m_Rlist.

Referenced by DF::make_gaussian_potential().

get_xi()

std::vector< double > GaussianNucleusFunctor::get_xi ( )

inline

References m_xi.

get_Zlist()

std::vector< int > GaussianNucleusFunctor::get_Zlist ( )

inline

References m_Zlist.

Referenced by DF::make_gaussian_potential().

operator()()

double GaussianNucleusFunctor::operator() ( const coord_3d &  r ) const

inline

References m_Rlist, m_xi, and m_Zlist.

Member Data Documentation

m_Alist

std::vector<int> GaussianNucleusFunctor::m_Alist

private

Referenced by GaussianNucleusFunctor(), and get_Alist().

m_Rlist

std::vector<coord_3d> GaussianNucleusFunctor::m_Rlist

private

Referenced by GaussianNucleusFunctor(), get_num_atoms(), get_Rlist(), and operator()().

m_xi

std::vector<double> GaussianNucleusFunctor::m_xi

private

Referenced by GaussianNucleusFunctor(), get_xi(), and operator()().

m_Zlist

std::vector<int> GaussianNucleusFunctor::m_Zlist

private

Referenced by GaussianNucleusFunctor(), get_Zlist(), and operator()().

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

• DF.cc