MADNESS  0.10.1
Public Member Functions | List of all members
MolecularVolumeComplementMask Class Reference

#include <molecularmask.h>

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

 MolecularVolumeComplementMask (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)
 
virtual double operator() (const madness::coord_3d &r) const
 
std::vector< madness::Vector< double, 3 > > special_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
 

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_
 
- Private Member Functions inherited from MolecularMaskBase
 MolecularMaskBase (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)
 
std::vector< madness::Vector< double, 3 > > special_points () const
 
double atomic_cmask (const madness::coord_3d &r, unsigned int i) const
 
double atomic_mask (const madness::coord_3d &r, unsigned int i) const
 
double cmask (double s) const
 
double dmask (double s) const
 
madness::coord_3d grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const
 
madness::coord_3d grad_sdf (const madness::coord_3d &r, const madness::coord_3d &center) const
 
madness::coord_3d gradient (const madness::coord_3d &r) const
 
double mask (double s) const
 
double sdf (const madness::coord_3d &r, const madness::coord_3d &center, double R) const
 
- Private Attributes inherited from MolecularMaskBase
const std::vector< madness::coord_3datomic_coords
 
const std::vector< double > atomic_radii
 
const int natom
 
const double sigma
 

Constructor & Destructor Documentation

◆ MolecularVolumeComplementMask()

MolecularVolumeComplementMask::MolecularVolumeComplementMask ( double  sigma,
const std::vector< double >  atomic_radii,
const std::vector< madness::coord_3d atomic_coords 
)
inline

Member Function Documentation

◆ operator()()

virtual double MolecularVolumeComplementMask::operator() ( const madness::coord_3d r) const
inlinevirtual

◆ special_points()

std::vector< madness::Vector<double,3> > MolecularVolumeComplementMask::special_points ( ) const
inlinevirtual

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

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

References MolecularMaskBase::special_points().

Referenced by MolecularVolumeExponentialSwitch::special_points().


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