GaussianGuess< NDIM > Class Template Reference

an N-dimensional real-valued Gaussian function More...

Inheritance diagram for GaussianGuess< NDIM >:

Collaboration diagram for GaussianGuess< NDIM >:

Public Member Functions
	GaussianGuess (const coordT &origin, const double alpha, const std::vector< int > ijk=std::vector< int >(NDIM))
	ctor
	GaussianGuess (const coordT &origin, const double alpha, const std::vector< int > ijk=std::vector< int >(NDIM))
	ctor
	GaussianGuess (const coordT &origin, const double alpha, int l)
	ctor
double	operator() (const coordT &xyz) const
	You should implement this to return f(x)
T	operator() (const coordT &xyz) const
	virtual function cannot be SFINAE'ed
template<class R = T>
std::enable_if< std::is_same< R, std::complex< double > >::value, R >::type	val (const coordT &xyz) const
template<class R = T>
std::enable_if< std::is_same< R, double >::value, R >::type	val (const coordT &xyz) const
Public Member Functions inherited from madness::FunctionFunctorInterface< double, NDIM >
	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 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 () const
	Override this to change the minimum level of refinement at 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 Member Functions inherited from madness::FunctionFunctorInterface< T, NDIM >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual void	operator() (const Vector< double *, 1 > &xvals, T *fvals, int npts) const
virtual void	operator() (const Vector< double *, 2 > &xvals, T *fvals, int npts) const
virtual void	operator() (const Vector< double *, 3 > &xvals, T *fvals, int npts) const
virtual void	operator() (const Vector< double *, 4 > &xvals, T *fvals, int npts) const
virtual void	operator() (const Vector< double *, 5 > &xvals, T *fvals, int npts) const
virtual void	operator() (const Vector< double *, 6 > &xvals, T *fvals, int npts) const
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 () const
	Override this to change the minimum level of refinement at 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
	exponent of the guess
std::vector< int >	ijk
	cartesian exponents
int	l =0
	magnetic quantum number (if T=double_complex)
coordT	origin
double	phase =double(rand()%1000)/1000.0
	complex phase (if applicable)
Public Attributes inherited from madness::FunctionFunctorInterface< double, NDIM >
Level	special_level_
Public Attributes inherited from madness::FunctionFunctorInterface< T, NDIM >
Level	special_level_

Private Types
typedef Vector< double, NDIM >	coordT
typedef Vector< double, NDIM >	coordT

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

Detailed Description

template<std::size_t NDIM>
class GaussianGuess< NDIM >

an N-dimensional real-valued Gaussian function

the function looks like [ f(r) = x^i y^j .. z^k exp(-alpha r^2) ]

Member Typedef Documentation

coordT [1/2]

template<std::size_t NDIM>

typedef Vector<double, NDIM> GaussianGuess< NDIM >::coordT

private

coordT [2/2]

template<std::size_t NDIM>

typedef Vector<double,NDIM> GaussianGuess< NDIM >::coordT

private

Constructor & Destructor Documentation

GaussianGuess() [1/3]

template<std::size_t NDIM>

GaussianGuess< NDIM >::GaussianGuess ( const coordT &  origin, const double  alpha, const std::vector< int >  ijk = std::vector<int>(NDIM)  )

inline

ctor

Parameters

[in]	origin	the origin of the Gauss function
[in]	alpha	the exponent exp(-alpha r^2)
[in]	ijk	the monomial x^i y^j z^k exp(-alpha r^2) (for NDIM)

GaussianGuess() [2/3]

template<std::size_t NDIM>

GaussianGuess< NDIM >::GaussianGuess ( const coordT &  origin, const double  alpha, const std::vector< int >  ijk = std::vector<int>(NDIM)  )

inline

ctor

Parameters

[in]	origin	the origin of the Gauss function
[in]	alpha	the exponent exp(-alpha r^2)
[in]	ijk	the monomial x^i y^j z^k exp(-alpha r^2) (for NDIM)

References GaussianGuess< NDIM >::ijk, and GaussianGuess< NDIM >::l.

GaussianGuess() [3/3]

template<std::size_t NDIM>

GaussianGuess< NDIM >::GaussianGuess ( const coordT &  origin, const double  alpha, int  l  )

inline

ctor

Parameters

[in]	origin	the origin of the Gauss function
[in]	alpha	the exponent exp(-alpha r^2)
[in]	ijk	the monomial x^i y^j z^k exp(-alpha r^2) (for NDIM)

References std::abs(), GaussianGuess< NDIM >::ijk, GaussianGuess< NDIM >::l, NDIM, and madness::nonlinear_vector_solver().

Member Function Documentation

operator()() [1/2]

template<std::size_t NDIM>

double GaussianGuess< NDIM >::operator() ( const coordT &  x ) const

inlinevirtual

You should implement this to return f(x)

Implements madness::FunctionFunctorInterface< double, NDIM >.

References madness::arg(), e(), GaussianGuess< NDIM >::exponent, GaussianGuess< NDIM >::ijk, NDIM, madness::nonlinear_vector_solver(), GaussianGuess< NDIM >::origin, and pow().

operator()() [2/2]

template<std::size_t NDIM>

T GaussianGuess< NDIM >::operator() ( const coordT &  xyz ) const

inlinevirtual

virtual function cannot be SFINAE'ed

Implements madness::FunctionFunctorInterface< double, NDIM >.

References madness::nonlinear_vector_solver(), and GaussianGuess< NDIM >::val().

val() [1/2]

template<std::size_t NDIM>

template<class R = T>

std::enable_if< std::is_same< R, std::complex< double > >::value, R >::type GaussianGuess< NDIM >::val ( const coordT &  xyz ) const

inline

References e(), GaussianGuess< NDIM >::exponent, GaussianGuess< NDIM >::ijk, NDIM, madness::nonlinear_vector_solver(), GaussianGuess< NDIM >::origin, GaussianGuess< NDIM >::phase, pow(), and T().

Referenced by GaussianGuess< NDIM >::operator()().

val() [2/2]

template<std::size_t NDIM>

template<class R = T>

std::enable_if< std::is_same< R, double >::value, R >::type GaussianGuess< NDIM >::val ( const coordT &  xyz ) const

inline

References e(), GaussianGuess< NDIM >::exponent, GaussianGuess< NDIM >::ijk, NDIM, madness::nonlinear_vector_solver(), GaussianGuess< NDIM >::origin, and pow().

Member Data Documentation

exponent

template<std::size_t NDIM>

double GaussianGuess< NDIM >::exponent

exponent of the guess

Referenced by GaussianGuess< NDIM >::operator()(), and GaussianGuess< NDIM >::val().

ijk

template<std::size_t NDIM>

std::vector< int > GaussianGuess< NDIM >::ijk

cartesian exponents

Referenced by GaussianGuess< NDIM >::GaussianGuess(), GaussianGuess< NDIM >::GaussianGuess(), GaussianGuess< NDIM >::operator()(), and GaussianGuess< NDIM >::val().

l

template<std::size_t NDIM>

int GaussianGuess< NDIM >::l =0

magnetic quantum number (if T=double_complex)

Referenced by GaussianGuess< NDIM >::GaussianGuess(), and GaussianGuess< NDIM >::GaussianGuess().

origin

template<std::size_t NDIM>

coordT GaussianGuess< NDIM >::origin

Referenced by GaussianGuess< NDIM >::operator()(), and GaussianGuess< NDIM >::val().

phase

template<std::size_t NDIM>

double GaussianGuess< NDIM >::phase =double(rand()%1000)/1000.0

complex phase (if applicable)

Referenced by GaussianGuess< NDIM >::val().

---

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

• ExcitedResponse.cpp
• test_SCFOperators.cc