GaussianBF Class Reference

Abstract Gaussian basis function. Must be overriden to specify angular momenta (s, p, d, etc.). More...

#include <basisfunction.h>

Inheritance diagram for GaussianBF:

Collaboration diagram for GaussianBF:

Public Member Functions
	GaussianBF (std::vector< double > &contract_coeffs, std::vector< double > &exponents, const Vector< double, 3 > &c)
	Sets up the basis function data. More...
virtual	~GaussianBF ()
std::vector< Vector< double, 3 > >	special_points () const
	Override this to return list of special points to be refined more deeply. More...
Level	special_level ()
	Override this change level refinement for special points (default is 6) More...
Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
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...
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()? More...
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	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const
virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values? More...

Protected Attributes
std::vector< double >	contract_coeffs
std::vector< double >	exponents
Vector< double, 3 >	center
int	n

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

Detailed Description

Abstract Gaussian basis function. Must be overriden to specify angular momenta (s, p, d, etc.).

Constructor & Destructor Documentation

GaussianBF::GaussianBF ( std::vector< double > &  contract_coeffs, std::vector< double > &  exponents, const Vector< double, 3 > &  c  )

inline

Sets up the basis function data.

virtual GaussianBF::~GaussianBF ( )

inlinevirtual

Member Function Documentation

Level GaussianBF::special_level ( )

inlinevirtual

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

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

std::vector<Vector<double, 3> > GaussianBF::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

Vector<double, 3> GaussianBF::center

protected

std::vector<double> GaussianBF::contract_coeffs

protected

std::vector<double> GaussianBF::exponents

protected

int GaussianBF::n

protected

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

• basisfunction.h