MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
madness::NuclearCorrelationFactor::U1_atomic_functor Class Reference

U1 functor for a specific atom. More...

#include <correlationfactor.h>

Inheritance diagram for madness::NuclearCorrelationFactor::U1_atomic_functor:
Inheritance graph
[legend]
Collaboration diagram for madness::NuclearCorrelationFactor::U1_atomic_functor:
Collaboration graph
[legend]

Public Member Functions

 U1_atomic_functor (const NuclearCorrelationFactor *ncf, const size_t atom, const int axis)
 
double operator() (const coord_3d &xyz) const
 
std::vector< coord_3dspecial_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 axis
 
const size_t iatom
 
const NuclearCorrelationFactorncf
 

Additional Inherited Members

- Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double > coeffT
 
typedef Key< NDIMkeyT
 
typedef double value_type
 
- Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level special_level_
 

Detailed Description

U1 functor for a specific atom.

NOTE THE SIGN !! this is

\[
 -\frac{\partial \rho}{\partial X_A}\frac{\partial S}{\partial \rho}\frac{1}{S}
\]

Constructor & Destructor Documentation

◆ U1_atomic_functor()

madness::NuclearCorrelationFactor::U1_atomic_functor::U1_atomic_functor ( const NuclearCorrelationFactor ncf,
const size_t  atom,
const int  axis 
)
inline

Member Function Documentation

◆ operator()()

double madness::NuclearCorrelationFactor::U1_atomic_functor::operator() ( const coord_3d xyz) const
inline

◆ special_points()

std::vector< coord_3d > madness::NuclearCorrelationFactor::U1_atomic_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, iatom, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Member Data Documentation

◆ axis

const int madness::NuclearCorrelationFactor::U1_atomic_functor::axis
private

Referenced by operator()().

◆ iatom

const size_t madness::NuclearCorrelationFactor::U1_atomic_functor::iatom
private

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

◆ ncf

const NuclearCorrelationFactor* madness::NuclearCorrelationFactor::U1_atomic_functor::ncf
private

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