EwaldNuclearPotentialFunctor Class Reference

Inheritance diagram for EwaldNuclearPotentialFunctor:

Collaboration diagram for EwaldNuclearPotentialFunctor:

Public Member Functions
	EwaldNuclearPotentialFunctor (World &world, MolecularEntity *mentity, double alpha)
virtual	~EwaldNuclearPotentialFunctor ()
double_complex	do_G_sum_v1 (const coordT &r) const
double_complex	do_G_sum_v2 (const coordT &r) const
double_complex	do_R_sum_v1 (const coordT &r) const
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
double	alpha
std::vector< double_complex >	gsfactor
std::vector< Vector< double, 3 > >	gvecs
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

EwaldNuclearPotentialFunctor()

EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor ( World &  world, MolecularEntity *  mentity, double  alpha  )

inline

References std::abs(), alpha, e(), G2, generate_G_vectors(), generate_R_vectors(), MolecularEntity::get_atom(), L, max, MolecularEntity::natom(), madness::constants::pi, madness::print(), madness::Atom::q, madness::World::rank(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

~EwaldNuclearPotentialFunctor()

virtual EwaldNuclearPotentialFunctor::~EwaldNuclearPotentialFunctor ( )

inlinevirtual

Member Function Documentation

do_G_sum_v1()

double_complex EwaldNuclearPotentialFunctor::do_G_sum_v1 ( const coordT &  r ) const

inline

References alpha, compute_volume(), MolecularEntity::natom(), madness::constants::pi, MolecularEntity::total_nuclear_charge(), and v.

do_G_sum_v2()

double_complex EwaldNuclearPotentialFunctor::do_G_sum_v2 ( const coordT &  r ) const

inline

References alpha, compute_volume(), e(), G2, MolecularEntity::get_atom(), madness::imag(), MADNESS_ASSERT, MolecularEntity::natom(), madness::constants::pi, madness::Atom::q, MolecularEntity::total_nuclear_charge(), v, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

do_R_sum_v1()

double_complex EwaldNuclearPotentialFunctor::do_R_sum_v1 ( const coordT &  r ) const

inline

References alpha, compute_volume(), MolecularEntity::get_atom(), MolecularEntity::natom(), madness::constants::pi, madness::Atom::q, v, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

operator()()

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

inline

References madness::real().

Member Data Documentation

alpha

double EwaldNuclearPotentialFunctor::alpha

private

gsfactor

std::vector<double_complex> EwaldNuclearPotentialFunctor::gsfactor

private

gvecs

std::vector< Vector<double,3> > EwaldNuclearPotentialFunctor::gvecs

private

mentity

MolecularEntity* EwaldNuclearPotentialFunctor::mentity

private

rvecs

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

private

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

• ewald.cc