MolecularNuclearChargeDensityFunctor Class Reference

#include <electronicstructureapp.h>

Inheritance diagram for MolecularNuclearChargeDensityFunctor:

Collaboration diagram for MolecularNuclearChargeDensityFunctor:

Public Member Functions
	MolecularNuclearChargeDensityFunctor (const MolecularEntity &mentity, const double &R, const bool &periodic, const std::vector< coordT > &specialpts)
	MolecularNuclearChargeDensityFunctor (const MolecularEntity &mentity, const double &R, const bool &periodic, const std::vector< coordT > &specialpts)
double	operator() (const coordT &x) const
double	operator() (const coordT &x) const
virtual Level	special_level ()
	Override this change level refinement for special points (default is 6)
virtual Level	special_level ()
	Override this change level refinement for special points (default is 6)
virtual std::vector< coordT >	special_points () const
	Override this to return list of special points to be refined more deeply.
virtual std::vector< coordT >	special_points () const
	Override this to return list of special points to be refined more deeply.
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 bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Private Attributes
const MolecularEntity &	_mentity
const std::vector< coordT >	_specialpts
double	charge
const bool	periodic
const double	R

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

MolecularNuclearChargeDensityFunctor() [1/2]

MolecularNuclearChargeDensityFunctor::MolecularNuclearChargeDensityFunctor ( const MolecularEntity &  mentity, const double &  R, const bool &  periodic, const std::vector< coordT > &  specialpts  )

inline

MolecularNuclearChargeDensityFunctor() [2/2]

MolecularNuclearChargeDensityFunctor::MolecularNuclearChargeDensityFunctor ( const MolecularEntity &  mentity, const double &  R, const bool &  periodic, const std::vector< coordT > &  specialpts  )

inline

References charge, madness::print(), and MolecularEntity::total_nuclear_charge().

Member Function Documentation

operator()() [1/2]

double MolecularNuclearChargeDensityFunctor::operator() ( const coordT &  x ) const

inline

References _mentity, MolecularEntity::nuclear_charge_density(), periodic, R, and MolecularEntity::smallest_length_scale().

operator()() [2/2]

double MolecularNuclearChargeDensityFunctor::operator() ( const coordT &  x ) const

inline

References _mentity, MolecularEntity::nuclear_charge_density(), periodic, R, and MolecularEntity::smallest_length_scale().

special_level() [1/2]

virtual Level MolecularNuclearChargeDensityFunctor::special_level ( )

inlinevirtual

Override this change level refinement for special points (default is 6)

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

special_level() [2/2]

virtual Level MolecularNuclearChargeDensityFunctor::special_level ( )

inlinevirtual

Override this change level refinement for special points (default is 6)

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

special_points() [1/2]

virtual std::vector< coordT > MolecularNuclearChargeDensityFunctor::special_points ( ) const

inlinevirtual

Override this to return list of special points to be refined more deeply.

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

References _specialpts.

special_points() [2/2]

virtual std::vector< coordT > MolecularNuclearChargeDensityFunctor::special_points ( ) const

inlinevirtual

Override this to return list of special points to be refined more deeply.

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

References _specialpts.

Member Data Documentation

_mentity

const MolecularEntity & MolecularNuclearChargeDensityFunctor::_mentity

private

Referenced by operator()().

_specialpts

const std::vector< coordT > MolecularNuclearChargeDensityFunctor::_specialpts

private

Referenced by special_points().

charge

double MolecularNuclearChargeDensityFunctor::charge

private

Referenced by MolecularNuclearChargeDensityFunctor().

periodic

const bool MolecularNuclearChargeDensityFunctor::periodic

private

Referenced by operator()().

R

const double MolecularNuclearChargeDensityFunctor::R

private

Referenced by operator()().

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

• electronicstructureapp.h
• ewald.cc