MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
madchem::MolecularSecondDerivativeFunctor Class Reference

#include <molecular_functors.h>

Inheritance diagram for madchem::MolecularSecondDerivativeFunctor:
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Public Member Functions

 MolecularSecondDerivativeFunctor (const madness::Molecule &molecule, int atom, int iaxis, int jaxis)
 
double operator() (const madness::coord_3d &x) const
 
std::vector< madness::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 atom
 
const int iaxis
 
const int jaxis
 
const madness::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

◆ MolecularSecondDerivativeFunctor()

madchem::MolecularSecondDerivativeFunctor::MolecularSecondDerivativeFunctor ( const madness::Molecule molecule,
int  atom,
int  iaxis,
int  jaxis 
)
inline

Member Function Documentation

◆ operator()()

double madchem::MolecularSecondDerivativeFunctor::operator() ( const madness::coord_3d x) const
inline

◆ special_points()

std::vector< madness::coord_3d > madchem::MolecularSecondDerivativeFunctor::special_points ( ) const
inlinevirtual

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

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

References atom, madness::Molecule::get_atom(), madness::Atom::get_coords(), and molecule.

Member Data Documentation

◆ atom

const int madchem::MolecularSecondDerivativeFunctor::atom
private

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

◆ iaxis

const int madchem::MolecularSecondDerivativeFunctor::iaxis
private

Referenced by operator()().

◆ jaxis

const int madchem::MolecularSecondDerivativeFunctor::jaxis
private

Referenced by operator()().

◆ molecule

const madness::Molecule& madchem::MolecularSecondDerivativeFunctor::molecule
private

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


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