MADNESS
0.10.1
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#include <molecularmask.h>
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< NDIM > | keyT |
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 ¢er) 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 ¢er, double R) const |
Private Attributes inherited from MolecularMaskBase | |
const std::vector< madness::coord_3d > | atomic_coords |
const std::vector< double > | atomic_radii |
const int | natom |
const double | sigma |
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inline |
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inlinevirtual |
References MolecularMaskBase::atomic_cmask(), and MolecularMaskBase::natom.
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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().