madness::NuclearCorrelationFactor::U1X_functor Class Reference

compute the derivative of U1 wrt the displacement of atom A, coord axis More...

#include <correlationfactor.h>

Inheritance diagram for madness::NuclearCorrelationFactor::U1X_functor:

Collaboration diagram for madness::NuclearCorrelationFactor::U1X_functor:

Public Member Functions
	U1X_functor (const NuclearCorrelationFactor *ncf, const Atom &atom1, const int U1axis, const int daxis)
	direction of the derivative operator
	U1X_functor (const NuclearCorrelationFactor *ncf, const int iatom, const int U1axis, const int daxis)
double	operator() (const coord_3d &xyz) const
std::vector< coord_3d >	special_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 Level	special_level ()
	Override this change level refinement for special points (default is 6)
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Private Attributes
const int	derivativeaxis
	U1x/U1y/U1z potential?
const NuclearCorrelationFactor *	ncf
const Atom &	thisatom
const int	U1axis

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

Detailed Description

compute the derivative of U1 wrt the displacement of atom A, coord axis

Constructor & Destructor Documentation

U1X_functor() [1/2]

madness::NuclearCorrelationFactor::U1X_functor::U1X_functor ( const NuclearCorrelationFactor *  ncf, const Atom &  atom1, const int  U1axis, const int  daxis  )

inline

direction of the derivative operator

References lo, madness::Atom::q, madness::FunctionFunctorInterface< double, 3 >::set_length_scale(), and thisatom.

U1X_functor() [2/2]

madness::NuclearCorrelationFactor::U1X_functor::U1X_functor ( const NuclearCorrelationFactor *  ncf, const int  iatom, const int  U1axis, const int  daxis  )

inline

References lo, madness::Atom::q, madness::FunctionFunctorInterface< double, 3 >::set_length_scale(), and thisatom.

Member Function Documentation

operator()()

double madness::NuclearCorrelationFactor::U1X_functor::operator() ( const coord_3d &  xyz ) const

inline

References derivativeaxis, madness::Atom::get_coords(), madness::Vector< T, N >::normf(), madness::Atom::q, thisatom, U1axis, and Z.

special_points()

std::vector< coord_3d > madness::NuclearCorrelationFactor::U1X_functor::special_points ( ) const

inlinevirtual

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

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

References c, thisatom, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Member Data Documentation

derivativeaxis

const int madness::NuclearCorrelationFactor::U1X_functor::derivativeaxis

private

U1x/U1y/U1z potential?

Referenced by operator()().

ncf

const NuclearCorrelationFactor* madness::NuclearCorrelationFactor::U1X_functor::ncf

private

thisatom

const Atom& madness::NuclearCorrelationFactor::U1X_functor::thisatom

private

Referenced by U1X_functor(), U1X_functor(), operator()(), and special_points().

U1axis

const int madness::NuclearCorrelationFactor::U1X_functor::U1axis

private

Referenced by operator()().

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

• correlationfactor.h