MADNESS  0.10.1
Public Member Functions | Private Attributes | List of all members
MolecularGuessDensityFunctor Class Reference
Inheritance diagram for MolecularGuessDensityFunctor:
Inheritance graph
[legend]
Collaboration diagram for MolecularGuessDensityFunctor:
Collaboration graph
[legend]

Public Member Functions

 MolecularGuessDensityFunctor (const Molecule &molecule, const AtomicBasisSet &aobasis)
 
 MolecularGuessDensityFunctor (const Molecule &molecule, const AtomicBasisSet &aobasis)
 
double operator() (const coord_3d &x) const
 
double operator() (const coord_3d &x) const
 
- 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 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 Attributes

const AtomicBasisSetaobasis
 
const int maxR = 2
 
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

◆ MolecularGuessDensityFunctor() [1/2]

MolecularGuessDensityFunctor::MolecularGuessDensityFunctor ( const Molecule molecule,
const AtomicBasisSet aobasis 
)
inline

◆ MolecularGuessDensityFunctor() [2/2]

MolecularGuessDensityFunctor::MolecularGuessDensityFunctor ( const Molecule molecule,
const AtomicBasisSet aobasis 
)
inline

Member Function Documentation

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

Member Data Documentation

◆ aobasis

const AtomicBasisSet & MolecularGuessDensityFunctor::aobasis
private

◆ maxR

const int MolecularGuessDensityFunctor::maxR = 2
private

◆ molecule

const Molecule & MolecularGuessDensityFunctor::molecule
private

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