MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
MolecularPotentialFunctor Class Reference

#include <electronicstructureapp.h>

Inheritance diagram for MolecularPotentialFunctor:
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Collaboration diagram for MolecularPotentialFunctor:
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Public Member Functions

 MolecularPotentialFunctor (const MolecularEntity &mentity)
 
 MolecularPotentialFunctor (const Molecule &molecule)
 
double operator() (const coord_3d &x) const
 
double operator() (const coordT &x) 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 MolecularEntity_mentity
 
const Moleculemolecule
 

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_
 

Constructor & Destructor Documentation

◆ MolecularPotentialFunctor() [1/2]

MolecularPotentialFunctor::MolecularPotentialFunctor ( const Molecule molecule)
inline

◆ MolecularPotentialFunctor() [2/2]

MolecularPotentialFunctor::MolecularPotentialFunctor ( const MolecularEntity mentity)
inline

Member Function Documentation

◆ operator()() [1/2]

double MolecularPotentialFunctor::operator() ( const coord_3d x) const
inline

◆ operator()() [2/2]

double MolecularPotentialFunctor::operator() ( const coordT x) const
inline

◆ special_points()

std::vector< coord_3d > MolecularPotentialFunctor::special_points ( ) const
inlinevirtual

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

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

References madness::Molecule::get_all_coords_vec(), and molecule.

Member Data Documentation

◆ _mentity

const MolecularEntity& MolecularPotentialFunctor::_mentity
private

Referenced by operator()().

◆ molecule

const Molecule& MolecularPotentialFunctor::molecule
private

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


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