MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::BasisFunctions::SolidHarmonicGaussian Class Reference

#include <PNOGuessFunctions.h>

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Public Member Functions

 SolidHarmonicGaussian (const Atom &atom, const double e, int l, int m)
 
double operator() (const coord_3d &xyz) const
 
template<typename T >
int sgn (T val) const
 
Level special_level ()
 Override this change level refinement for special points (default is 6)
 
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 bool supports_vectorized () const
 Does the interface support a vectorized operator()?
 
virtual coeffT values (const keyT &key, const Tensor< double > &tensor) const
 

Public Attributes

double exponent
 exponent
 
int l
 
int m
 (real) solid harmonic quanta
 
double x
 
double y
 
double z
 origin
 
double Z
 
- Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level special_level_
 

Additional Inherited Members

- Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double > coeffT
 
typedef Key< NDIMkeyT
 
typedef double value_type
 

Detailed Description

real solid harmonic Gaussian

Note
see https://en.wikipedia.org/wiki/Spherical_harmonics and https://en.wikipedia.org/wiki/Solid_harmonics

Constructor & Destructor Documentation

◆ SolidHarmonicGaussian()

madness::BasisFunctions::SolidHarmonicGaussian::SolidHarmonicGaussian ( const Atom atom,
const double  e,
int  l,
int  m 
)
inline

Member Function Documentation

◆ operator()()

double madness::BasisFunctions::SolidHarmonicGaussian::operator() ( const coord_3d xyz) const

◆ sgn()

template<typename T >
int madness::BasisFunctions::SolidHarmonicGaussian::sgn ( T  val) const
inline

References T().

◆ special_level()

Level madness::BasisFunctions::SolidHarmonicGaussian::special_level ( )
inlinevirtual

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

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

References exponent, and madness::FunctionDefaults< NDIM >::set_length_scale().

◆ special_points()

std::vector< coord_3d > madness::BasisFunctions::SolidHarmonicGaussian::special_points ( ) const
inlinevirtual

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

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

References x, y, and z.

Member Data Documentation

◆ exponent

double madness::BasisFunctions::SolidHarmonicGaussian::exponent

exponent

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

◆ l

int madness::BasisFunctions::SolidHarmonicGaussian::l

Referenced by operator()().

◆ m

int madness::BasisFunctions::SolidHarmonicGaussian::m

(real) solid harmonic quanta

Referenced by operator()().

◆ x

double madness::BasisFunctions::SolidHarmonicGaussian::x

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

◆ y

double madness::BasisFunctions::SolidHarmonicGaussian::y

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

◆ z

double madness::BasisFunctions::SolidHarmonicGaussian::z

origin

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

◆ Z

double madness::BasisFunctions::SolidHarmonicGaussian::Z

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