madness::BasisFunctions::SolidHarmonicGaussian Class Reference

#include <PNOGuessFunctions.h>

Inheritance diagram for madness::BasisFunctions::SolidHarmonicGaussian:

Collaboration diagram for madness::BasisFunctions::SolidHarmonicGaussian:

Public Member Functions
	SolidHarmonicGaussian (const Atom &atom, const double e, int l, int m)
double	operator() (const coord_3d &xyz) const override
template<typename T>
int	sgn (T val) const
Level	special_level () const final
	Override this to change the minimum level of refinement at special points (default is 6).
std::vector< coord_3d >	special_points () const final
	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 > &, double *, int) const
virtual void	operator() (const Vector< double *, 2 > &, double *, int) const
virtual void	operator() (const Vector< double *, 3 > &, double *, int) const
virtual void	operator() (const Vector< double *, 4 > &, double *, int) const
virtual void	operator() (const Vector< double *, 5 > &, double *, int) const
virtual void	operator() (const Vector< double *, 6 > &, double *, int) 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 > &, const Vector< double, NDIM > &) 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 &, const Tensor< double > &) const

Public Attributes
double	exponent
	exponent
int	l
int	m
	(real) solid harmonic quanta
double	x
double	y
double	Z
double	z
	origin
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< NDIM >	keyT
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

References e(), exponent, l, m, x, y, Z, and z.

Member Function Documentation

operator()()

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

override

References std::abs(), exponent, l, m, MADNESS_EXCEPTION, pow(), madness::r2(), x, y, and z.

sgn()

template<typename T>

int madness::BasisFunctions::SolidHarmonicGaussian::sgn ( T val ) const

inline

special_level()

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

inlinefinalvirtual

Override this to change the minimum level of refinement at special points (default is 6).

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

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

special_points()

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

inlinefinalvirtual

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

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

References final, x, y, and z.

Member Data Documentation

exponent

double madness::BasisFunctions::SolidHarmonicGaussian::exponent

exponent

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

l

int madness::BasisFunctions::SolidHarmonicGaussian::l

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

m

int madness::BasisFunctions::SolidHarmonicGaussian::m

(real) solid harmonic quanta

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

x

double madness::BasisFunctions::SolidHarmonicGaussian::x

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

y

double madness::BasisFunctions::SolidHarmonicGaussian::y

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

Z

double madness::BasisFunctions::SolidHarmonicGaussian::Z

Referenced by SolidHarmonicGaussian().

z

double madness::BasisFunctions::SolidHarmonicGaussian::z

origin

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

---

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

• PNOGuessFunctions.h
• PNOGuessFunctions.cpp