Functor that adds diffuse 1s functions on given coordinates with given signs (phases) More...
#include <TDA.h>
Inheritance diagram for madness::diffuse_functions:
Collaboration diagram for madness::diffuse_functions:
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 |
Detailed Description
Functor that adds diffuse 1s functions on given coordinates with given signs (phases)
Constructor & Destructor Documentation
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inline |
constructor
- Parameters
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[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.
Member Function Documentation
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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().
The documentation for this struct was generated from the following file:
