MADNESS  0.10.1
Public Member Functions | Private Attributes | List of all members
MolecularNuclearChargeDensityFunctor Class Reference

#include <electronicstructureapp.h>

Inheritance diagram for MolecularNuclearChargeDensityFunctor:
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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) More...
 
virtual Level special_level ()
 Override this change level refinement for special points (default is 6) More...
 
virtual std::vector< coordTspecial_points () const
 Override this to return list of special points to be refined more deeply. More...
 
virtual std::vector< coordTspecial_points () const
 Override this to return list of special points to be refined more deeply. More...
 
- 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 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

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< NDIMkeyT
 
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

Member Function Documentation

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

◆ 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 >.

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

◆ periodic

const bool MolecularNuclearChargeDensityFunctor::periodic
private

Referenced by operator()().

◆ R

const double MolecularNuclearChargeDensityFunctor::R
private

Referenced by operator()().


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