MADNESS  0.10.1
Public Member Functions | Private Attributes | List of all members
madness::NuclearCorrelationFactor::U1X_functor Class Reference

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

#include <correlationfactor.h>

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Public Member Functions

 U1X_functor (const NuclearCorrelationFactor *ncf, const Atom &atom1, const int U1axis, const int daxis)
 direction of the derivative operator More...
 
 U1X_functor (const NuclearCorrelationFactor *ncf, const int iatom, const int U1axis, const int daxis)
 
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. More...
 
- 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) More...
 
virtual bool provides_coeff () const
 does this functor directly provide sum coefficients? or only function values? More...
 
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...
 
void set_length_scale (double lo)
 adapt the special level to resolve the smallest length scale More...
 
virtual Level special_level ()
 Override this change level refinement for special points (default is 6) More...
 
virtual bool supports_vectorized () const
 Does the interface support a vectorized operator()? More...
 
virtual coeffT values (const keyT &key, const Tensor< double > &tensor) const
 

Private Attributes

const int derivativeaxis
 U1x/U1y/U1z potential? More...
 
const NuclearCorrelationFactorncf
 
const Atomthisatom
 
const int U1axis
 

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

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

◆ U1X_functor() [2/2]

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

Member Function Documentation

◆ operator()()

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

◆ 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

◆ U1axis

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

Referenced by operator()().


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