MolecularNuclearPotentialFunctor2 Class Reference

Inheritance diagram for MolecularNuclearPotentialFunctor2:

Collaboration diagram for MolecularNuclearPotentialFunctor2:

Public Member Functions
	MolecularNuclearPotentialFunctor2 (World &world, const MolecularEntity &mentity, const double &R, double eps, double lo=1e-12)
Tensor< double >	get_coeff ()
Tensor< double >	get_expnt ()
double	operator() (const coordT &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) More...
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 Attributes
BoundaryConditions< 3 >	bc
Tensor< double >	coeff
Tensor< double >	expnt
MolecularEntity	mentity
std::vector< Vector< double, 3 > >	rvecs

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

MolecularNuclearPotentialFunctor2()

MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2 ( World &  world, const MolecularEntity &  mentity, const double &  R, double  eps, double  lo = 1e-12  )

inline

References madness::BC_PERIODIC, madness::BaseTensor::dim(), generate_R_vectors(), madness::FunctionDefaults< NDIM >::get_bc(), madness::FunctionDefaults< NDIM >::get_cell_width(), lo, madness::Tensor< T >::max(), madness::Tensor< T >::normf(), pi, madness::constants::pi, madness::print(), R, and madness::Tensor< T >::scale().

Member Function Documentation

get_coeff()

Tensor<double> MolecularNuclearPotentialFunctor2::get_coeff ( )

inline

Referenced by test_nuclear_potential2().

get_expnt()

Tensor<double> MolecularNuclearPotentialFunctor2::get_expnt ( )

inline

Referenced by test_nuclear_potential2().

operator()()

double MolecularNuclearPotentialFunctor2::operator() ( const coordT &  r ) const

inline

References MolecularEntity::get_atom(), MolecularEntity::natom(), nuclear_potential(), madness::Atom::q, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Member Data Documentation

bc

BoundaryConditions<3> MolecularNuclearPotentialFunctor2::bc

private

coeff

Tensor<double> MolecularNuclearPotentialFunctor2::coeff

private

expnt

Tensor<double> MolecularNuclearPotentialFunctor2::expnt

private

mentity

MolecularEntity MolecularNuclearPotentialFunctor2::mentity

private

rvecs

std::vector< Vector<double,3> > MolecularNuclearPotentialFunctor2::rvecs

private

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

• ewald.cc