MADNESS  0.10.1
Public Member Functions | Private Member Functions | Private Attributes | List of all members
madness::lr_pot_functor< NDIM > Class Template Reference

Functor for the 1/r potential to induce the correct asymptotic behaviour of the exchange correlation potential. More...

#include <AC.h>

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Public Member Functions

 lr_pot_functor ()
 
 lr_pot_functor (const ACParameters< NDIM > &ac_param)
 
double operator() (const Vector< double, NDIM > &r) 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? 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 std::vector< Vector< double, NDIM > > special_points () const
 Override this to return list of special points to be refined more deeply. 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 Member Functions

double get_distance (Vector< double, NDIM > elec, Vector< double, NDIM > nuc) const
 
double int_factor (const Vector< double, NDIM > &r, std::vector< atom_information< NDIM > > between) const
 
double potential (const Vector< double, NDIM > &r) const
 

Private Attributes

const ACParameters< NDIM > & ac_param_
 Parameter for the asymtotic correction. More...
 

Additional Inherited Members

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

Detailed Description

template<unsigned long int NDIM>
class madness::lr_pot_functor< NDIM >

Functor for the 1/r potential to induce the correct asymptotic behaviour of the exchange correlation potential.

Constructor & Destructor Documentation

◆ lr_pot_functor() [1/2]

template<unsigned long int NDIM>
madness::lr_pot_functor< NDIM >::lr_pot_functor ( )
inline

◆ lr_pot_functor() [2/2]

template<unsigned long int NDIM>
madness::lr_pot_functor< NDIM >::lr_pot_functor ( const ACParameters< NDIM > &  ac_param)
inline

Member Function Documentation

◆ get_distance()

template<unsigned long int NDIM>
double madness::lr_pot_functor< NDIM >::get_distance ( Vector< double, NDIM elec,
Vector< double, NDIM nuc 
) const
inlineprivate

Computes the distance between electron and nucleus

Parameters
[in]elecposition of electron
[in]nucposition of nucleus
[out]distancedistance between electron and nucleus

References madness::distance(), and NDIM.

Referenced by madness::lr_pot_functor< NDIM >::operator()(), and madness::lr_pot_functor< NDIM >::potential().

◆ int_factor()

template<unsigned long int NDIM>
double madness::lr_pot_functor< NDIM >::int_factor ( const Vector< double, NDIM > &  r,
std::vector< atom_information< NDIM > >  between 
) const
inlineprivate

Computes correction factor for the 1/r potential if electron position is between R1 and R2

Parameters
[in]rposition of electron
[in]betweenvector of the atom_information of all atoms for that electron position is between R1 and R2
[out]int_factorcorrection factor

References madness::lr_pot_functor< NDIM >::ac_param_, and madness::int_factor_functor< NDIM >::int_factor().

Referenced by madness::lr_pot_functor< NDIM >::operator()().

◆ operator()()

template<unsigned long int NDIM>
double madness::lr_pot_functor< NDIM >::operator() ( const Vector< double, NDIM > &  r) const
inlinevirtual

◆ potential()

template<unsigned long int NDIM>
double madness::lr_pot_functor< NDIM >::potential ( const Vector< double, NDIM > &  r) const
inlineprivate

Multipole approximation of the 1/r potential for electron coordinate > R1 for all nuclei

Parameters
[in]rcoordinate of the electron
[out]potential at given coordinate r

References madness::lr_pot_functor< NDIM >::ac_param_, and madness::lr_pot_functor< NDIM >::get_distance().

Referenced by madness::lr_pot_functor< NDIM >::operator()().

Member Data Documentation

◆ ac_param_

template<unsigned long int NDIM>
const ACParameters<NDIM>& madness::lr_pot_functor< NDIM >::ac_param_
private

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