#include <molecularmask.h>
Inheritance diagram for MolecularVolumeMaskGrad:
Collaboration diagram for MolecularVolumeMaskGrad:
Public Member Functions | |
| MolecularVolumeMaskGrad (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords, int i) | |
| 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 > | |
| 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... | |
| virtual bool | supports_vectorized () const |
| Does the interface support a vectorized operator()? More... | |
| 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 Level | special_level () |
| Override this change level refinement for special points (default is 6) More... | |
| virtual | ~FunctionFunctorInterface () |
| virtual coeffT | coeff (const keyT &) const |
| virtual coeffT | values (const keyT &key, const Tensor< double > &tensor) const |
| virtual bool | provides_coeff () const |
| does this functor directly provide sum coefficients? or only function values? More... | |
Additional Inherited Members | |
| Public Types inherited from madness::FunctionFunctorInterface< double, 3 > | |
| typedef GenTensor< double > | coeffT |
| typedef Key< NDIM > | keyT |
Constructor & Destructor Documentation
|
inline |
Member Function Documentation
|
inlinevirtual |
References MolecularMaskBase::gradient().
|
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 MolecularVolumeExponentialSwitchLogGrad::special_points().
The documentation for this class was generated from the following file:
