MADNESS
version 0.9
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Functor that adds diffuse 1s functions on given coordinates with given signs (phases) More...
#include <TDA.h>
Public Member Functions | |
diffuse_functions (const double L, const std::vector< coord_3d > coord, const std::vector< int > signs, const size_t natoms, const size_t mode) | |
double | operator() (const coord_3d &r) const |
Make a rydberg guess function where the neRäar range area is 0.0 and the long range is a diffuse 2s or 2p function. 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 std::vector< Vector < double, NDIM > > | special_points () const |
Override this to return list of special points to be refined more deeply. 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 |
Functor that adds diffuse 1s functions on given coordinates with given signs (phases)
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inline |
constructor
[in] | L | the box size |
[in] | bc | the molecular bounding cube |
[in] | coord | the coordinates (in most cases of nuclei) where the diffuse functions shall be centered |
[in] | signs | the signs the diffuse functions should have on the corresponding coordinates |
[in] | natoms | the number of atoms (if the coordinates are of nuclei) or just the size of the coord vector |
[in] | mode | the level of diffuseness (0 and 1 possible) |
References MADNESS_EXCEPTION.
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inline |
Make a rydberg guess function where the neRäar range area is 0.0 and the long range is a diffuse 2s or 2p function.
References mpfr::exp(), and sqrt().