MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
AtomicOrbitalFunctor Class Reference
Inheritance diagram for AtomicOrbitalFunctor:
Inheritance graph
[legend]
Collaboration diagram for AtomicOrbitalFunctor:
Collaboration graph
[legend]

Public Member Functions

 AtomicOrbitalFunctor (const AtomicBasisFunction &aofunc, double R, int offx, int offy, int offz)
 
double operator() (const coord_3d &x) const
 
std::vector< coord_3dspecial_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 Level special_level ()
 Override this change level refinement for special points (default is 6)
 
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 AtomicBasisFunction aofunc
 
int offx
 
int offy
 
int offz
 
double R
 
double rangesq
 
std::vector< coord_3dspecialpt
 

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

◆ AtomicOrbitalFunctor()

AtomicOrbitalFunctor::AtomicOrbitalFunctor ( const AtomicBasisFunction aofunc,
double  R,
int  offx,
int  offy,
int  offz 
)
inline

Member Function Documentation

◆ operator()()

double AtomicOrbitalFunctor::operator() ( const coord_3d x) const
inline

References aofunc, offx, offy, offz, and R.

◆ special_points()

std::vector< coord_3d > AtomicOrbitalFunctor::special_points ( ) const
inlinevirtual

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

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

References specialpt.

Member Data Documentation

◆ aofunc

const AtomicBasisFunction AtomicOrbitalFunctor::aofunc
private

Referenced by AtomicOrbitalFunctor(), and operator()().

◆ offx

int AtomicOrbitalFunctor::offx
private

Referenced by AtomicOrbitalFunctor(), and operator()().

◆ offy

int AtomicOrbitalFunctor::offy
private

Referenced by AtomicOrbitalFunctor(), and operator()().

◆ offz

int AtomicOrbitalFunctor::offz
private

Referenced by AtomicOrbitalFunctor(), and operator()().

◆ R

double AtomicOrbitalFunctor::R
private

Referenced by AtomicOrbitalFunctor(), and operator()().

◆ rangesq

double AtomicOrbitalFunctor::rangesq
private

Referenced by AtomicOrbitalFunctor().

◆ specialpt

std::vector<coord_3d> AtomicOrbitalFunctor::specialpt
private

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