madness::Znemo::p_orbital Struct Reference

#include <znemo.h>

Inheritance diagram for madness::Znemo::p_orbital:

Collaboration diagram for madness::Znemo::p_orbital:

Public Member Functions
	p_orbital (const long &mm, const double &expo, const coord_3d &o)
double_complex	operator() (const coord_3d &xyz1) const
Public Member Functions inherited from madness::FunctionFunctorInterface< double_complex, 3 >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual void	operator() (const Vector< double *, 1 > &xvals, double_complex *fvals, int npts) const
virtual void	operator() (const Vector< double *, 2 > &xvals, double_complex *fvals, int npts) const
virtual void	operator() (const Vector< double *, 3 > &xvals, double_complex *fvals, int npts) const
virtual void	operator() (const Vector< double *, 4 > &xvals, double_complex *fvals, int npts) const
virtual void	operator() (const Vector< double *, 5 > &xvals, double_complex *fvals, int npts) const
virtual void	operator() (const Vector< double *, 6 > &xvals, double_complex *fvals, int npts) const
virtual double_complex	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 std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply.
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 =1.0
long	m =0
coord_3d	origin ={0.0,0.0,0.0}
Public Attributes inherited from madness::FunctionFunctorInterface< double_complex, 3 >
Level	special_level_

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double_complex, 3 >
typedef GenTensor< double_complex >	coeffT
typedef Key< NDIM >	keyT
typedef double_complex	value_type

Constructor & Destructor Documentation

p_orbital()

madness::Znemo::p_orbital::p_orbital ( const long &  mm, const double &  expo, const coord_3d &  o  )

inline

References exponent, m, and MADNESS_ASSERT.

Member Function Documentation

operator()()

double_complex madness::Znemo::p_orbital::operator() ( const coord_3d &  xyz1 ) const

inline

References exponent, m, madness::Vector< T, N >::normf(), and origin.

Member Data Documentation

exponent

double madness::Znemo::p_orbital::exponent =1.0

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

m

long madness::Znemo::p_orbital::m =0

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

origin

coord_3d madness::Znemo::p_orbital::origin ={0.0,0.0,0.0}

Referenced by operator()().

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

• znemo.h